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 3k55_1_C DATA FIRST_RESID 7 DATA SEQUENCE DTDLKLVSHN VYMLSTVLYP NWGQYKRADL IGQSSYIKNN DVVIFNEAFD DATA SEQUENCE NGASDKLLSN VKKEYPYQTP VLGRSQSGWD KTEGSYSSTV AEDGGVAIVS DATA SEQUENCE KYPIKEKIQH VFKSGcGFDN DSNKGFVYTK IEKNGKNVHV IGTHTQSEDS DATA SEQUENCE RcGAGHDRKI RAEQMKEISD FVKKKNIPKD ETVYIGGDLN VNKGTPEFKD DATA SEQUENCE MLKNLNVNDV LYAGHNSTWD PQSNSIAKYN YPNGKPEHLD YIFTDKDHKQ DATA SEQUENCE PKQLVNEVVT EKPKPWNDFS DHYPIKAYSK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.278 176.300 -0.037 0.000 2.045 7 D CA 0.000 53.992 54.000 -0.012 0.000 0.868 7 D CB 0.000 40.800 40.800 0.001 0.000 0.688 8 T N 0.469 115.015 114.554 -0.014 0.000 2.985 8 T HA 0.197 4.559 4.350 0.020 0.000 0.254 8 T C -0.814 173.906 174.700 0.033 0.000 1.021 8 T CA 0.635 62.730 62.100 -0.009 0.000 0.957 8 T CB -0.142 68.737 68.868 0.019 0.000 1.047 8 T HN 0.329 nan 8.240 nan 0.000 0.511 9 D N 1.712 122.141 120.400 0.048 0.000 2.210 9 D HA 0.460 5.112 4.640 0.020 0.000 0.249 9 D C -0.020 176.307 176.300 0.044 0.000 1.078 9 D CA -0.493 53.577 54.000 0.117 0.000 0.875 9 D CB 0.829 41.697 40.800 0.114 0.000 1.175 9 D HN 0.314 nan 8.370 nan 0.000 0.440 10 L N 0.720 121.960 121.223 0.027 0.000 2.376 10 L HA 0.482 4.834 4.340 0.020 0.000 0.267 10 L C 0.546 177.364 176.870 -0.086 0.000 1.035 10 L CA -1.226 53.544 54.840 -0.117 0.000 0.800 10 L CB 0.942 42.809 42.059 -0.321 0.000 1.290 10 L HN 0.271 nan 8.230 nan 0.000 0.462 11 K N 1.957 122.313 120.400 -0.073 0.000 2.484 11 K HA 0.468 4.800 4.320 0.020 0.000 0.226 11 K C -1.268 175.294 176.600 -0.064 0.000 1.031 11 K CA -0.460 55.805 56.287 -0.037 0.000 1.026 11 K CB 0.869 33.381 32.500 0.019 0.000 1.412 11 K HN 0.244 nan 8.250 nan 0.000 0.492 12 L N 1.212 122.356 121.223 -0.133 0.000 2.456 12 L HA 0.371 4.723 4.340 0.020 0.000 0.257 12 L C 0.005 176.817 176.870 -0.097 0.000 1.162 12 L CA -0.621 54.126 54.840 -0.154 0.000 0.808 12 L CB 0.849 42.772 42.059 -0.227 0.000 1.136 12 L HN 0.162 nan 8.230 nan 0.000 0.466 13 V N 0.509 120.347 119.914 -0.126 0.000 2.524 13 V HA 0.372 4.505 4.120 0.020 0.000 0.297 13 V C -0.353 175.649 176.094 -0.154 0.000 1.035 13 V CA -0.499 61.739 62.300 -0.104 0.000 0.867 13 V CB 1.758 33.550 31.823 -0.053 0.000 1.004 13 V HN 0.794 nan 8.190 nan 0.000 0.426 14 S N 4.060 119.697 115.700 -0.104 0.000 2.617 14 S HA 0.686 5.169 4.470 0.020 0.000 0.283 14 S C -0.768 173.835 174.600 0.004 0.000 1.189 14 S CA -0.276 57.875 58.200 -0.081 0.000 1.036 14 S CB 0.908 64.091 63.200 -0.027 0.000 1.014 14 S HN 0.940 nan 8.310 nan 0.000 0.522 15 H N 2.942 121.947 119.070 -0.108 0.000 3.278 15 H HA 0.183 4.752 4.556 0.020 0.000 0.326 15 H C -1.059 174.285 175.328 0.027 0.000 1.113 15 H CA -0.734 55.296 56.048 -0.031 0.000 1.553 15 H CB 0.467 30.255 29.762 0.043 0.000 1.997 15 H HN 0.684 nan 8.280 nan 0.000 0.456 16 N N 3.906 122.648 118.700 0.070 0.000 2.434 16 N HA -0.048 4.705 4.740 0.020 0.000 0.268 16 N C 0.875 176.247 175.510 -0.230 0.000 1.256 16 N CA 0.487 53.478 53.050 -0.098 0.000 0.914 16 N CB 1.093 39.528 38.487 -0.087 0.000 1.088 16 N HN 0.500 nan 8.380 nan 0.000 0.478 17 V N 2.871 122.643 119.914 -0.237 0.000 3.376 17 V HA 0.209 4.342 4.120 0.020 0.000 0.313 17 V C 0.494 176.546 176.094 -0.070 0.000 1.393 17 V CA -0.501 61.642 62.300 -0.262 0.000 1.125 17 V CB -1.697 29.991 31.823 -0.225 0.000 1.037 17 V HN 0.683 nan 8.190 nan 0.000 0.440 18 Y N 1.679 121.859 120.300 -0.201 0.000 3.054 18 Y HA -0.277 4.285 4.550 0.020 0.000 0.210 18 Y C 0.498 176.304 175.900 -0.156 0.000 1.212 18 Y CA 0.669 58.675 58.100 -0.157 0.000 1.118 18 Y CB -1.204 37.188 38.460 -0.113 0.000 1.292 18 Y HN 0.518 nan 8.280 nan 0.000 0.533 19 M N 2.875 122.311 119.600 -0.273 0.000 3.347 19 M HA 0.231 4.723 4.480 0.020 0.000 0.260 19 M C 0.071 176.254 176.300 -0.195 0.000 1.362 19 M CA -0.138 55.003 55.300 -0.265 0.000 1.497 19 M CB -0.182 32.286 32.600 -0.220 0.000 1.080 19 M HN 0.179 nan 8.290 nan 0.000 0.592 20 L N 0.666 121.677 121.223 -0.354 0.000 2.482 20 L HA 0.059 4.411 4.340 0.020 0.000 0.273 20 L C 1.278 178.134 176.870 -0.022 0.000 1.228 20 L CA 0.016 54.731 54.840 -0.207 0.000 0.827 20 L CB 0.387 42.032 42.059 -0.690 0.000 1.099 20 L HN 0.520 nan 8.230 nan 0.000 0.494 21 S N 0.162 115.919 115.700 0.095 0.000 2.596 21 S HA -0.061 4.422 4.470 0.020 0.000 0.298 21 S C 1.387 176.072 174.600 0.142 0.000 1.255 21 S CA -0.050 58.218 58.200 0.114 0.000 1.083 21 S CB 0.336 63.605 63.200 0.114 0.000 0.837 21 S HN 0.790 nan 8.310 nan 0.000 0.499 22 T N 2.832 117.424 114.554 0.063 0.000 3.007 22 T HA -0.063 4.300 4.350 0.020 0.000 0.270 22 T C 1.609 176.375 174.700 0.111 0.000 1.107 22 T CA 1.161 63.310 62.100 0.082 0.000 1.118 22 T CB -0.317 68.562 68.868 0.019 0.000 0.889 22 T HN 0.452 nan 8.240 nan 0.000 0.506 23 V N 0.905 120.870 119.914 0.084 0.000 2.379 23 V HA 0.017 4.149 4.120 0.020 0.000 0.245 23 V C 2.388 178.483 176.094 0.002 0.000 1.044 23 V CA 1.200 63.530 62.300 0.050 0.000 1.036 23 V CB -0.537 31.306 31.823 0.032 0.000 0.664 23 V HN 0.380 nan 8.190 nan 0.000 0.453 24 L N -1.830 119.376 121.223 -0.029 0.000 2.375 24 L HA 0.152 4.505 4.340 0.020 0.000 0.215 24 L C 0.105 176.684 176.870 -0.485 0.000 1.108 24 L CA 1.047 55.720 54.840 -0.279 0.000 0.830 24 L CB -0.272 41.546 42.059 -0.402 0.000 0.959 24 L HN 0.323 nan 8.230 nan 0.000 0.457 25 Y N -1.222 119.138 120.300 0.099 0.000 2.681 25 Y HA 0.348 4.910 4.550 0.020 0.000 0.347 25 Y C -1.984 174.081 175.900 0.276 0.000 1.029 25 Y CA -1.686 56.545 58.100 0.217 0.000 1.279 25 Y CB 0.903 39.430 38.460 0.112 0.000 1.096 25 Y HN -0.084 nan 8.280 nan 0.000 0.580 26 P HA 0.072 nan 4.420 nan 0.000 0.238 26 P C 0.127 177.533 177.300 0.177 0.000 1.183 26 P CA 0.637 63.862 63.100 0.208 0.000 0.813 26 P CB 0.657 32.431 31.700 0.123 0.000 0.944 27 N N -0.471 118.288 118.700 0.098 0.000 3.131 27 N HA 0.120 4.873 4.740 0.020 0.000 0.312 27 N C -0.702 174.612 175.510 -0.327 0.000 1.433 27 N CA -0.074 52.920 53.050 -0.094 0.000 1.141 27 N CB -0.587 37.799 38.487 -0.168 0.000 1.431 27 N HN 0.208 nan 8.380 nan 0.000 0.523 28 W N -0.852 120.479 121.300 0.052 0.000 2.499 28 W HA 0.303 4.976 4.660 0.022 0.000 0.362 28 W C 1.210 177.749 176.519 0.034 0.000 0.945 28 W CA -0.709 56.658 57.345 0.037 0.000 1.721 28 W CB 0.326 29.804 29.460 0.029 0.000 1.156 28 W HN 0.251 nan 8.180 nan 0.000 0.547 29 G N 1.613 110.528 108.800 0.191 0.000 2.341 29 G HA2 -0.415 3.557 3.960 0.020 0.000 0.292 29 G HA3 -0.415 3.557 3.960 0.020 0.000 0.292 29 G C 0.881 175.869 174.900 0.147 0.000 1.021 29 G CA 0.871 46.073 45.100 0.170 0.000 0.905 29 G HN 0.304 nan 8.290 nan 0.000 0.508 30 Q N -1.423 118.417 119.800 0.067 0.000 2.124 30 Q HA -0.058 4.295 4.340 0.020 0.000 0.202 30 Q C 2.156 178.092 176.000 -0.107 0.000 0.977 30 Q CA 2.123 57.878 55.803 -0.080 0.000 0.850 30 Q CB -0.225 28.354 28.738 -0.265 0.000 0.901 30 Q HN 0.782 nan 8.270 nan 0.000 0.429 31 Y N 0.559 120.896 120.300 0.063 0.000 2.092 31 Y HA -0.146 4.417 4.550 0.021 0.000 0.282 31 Y C 2.004 177.936 175.900 0.053 0.000 1.126 31 Y CA 1.184 59.311 58.100 0.045 0.000 1.111 31 Y CB -0.325 38.164 38.460 0.048 0.000 0.987 31 Y HN -0.021 nan 8.280 nan 0.000 0.489 32 K N -0.044 120.507 120.400 0.251 0.000 2.113 32 K HA -0.227 4.105 4.320 0.020 0.000 0.208 32 K C 2.157 178.839 176.600 0.138 0.000 1.047 32 K CA 1.699 58.090 56.287 0.173 0.000 0.928 32 K CB -0.249 32.344 32.500 0.154 0.000 0.716 32 K HN 0.281 nan 8.250 nan 0.000 0.446 33 R N -0.005 120.571 120.500 0.125 0.000 2.119 33 R HA 0.023 4.375 4.340 0.020 0.000 0.222 33 R C 2.298 178.649 176.300 0.084 0.000 1.088 33 R CA 0.813 56.979 56.100 0.110 0.000 0.984 33 R CB -0.101 30.268 30.300 0.114 0.000 0.884 33 R HN 0.174 nan 8.270 nan 0.000 0.447 34 A N 1.210 124.064 122.820 0.057 0.000 1.969 34 A HA -0.162 4.170 4.320 0.020 0.000 0.218 34 A C 1.363 178.976 177.584 0.049 0.000 1.169 34 A CA 1.521 53.569 52.037 0.019 0.000 0.635 34 A CB -0.171 18.823 19.000 -0.010 0.000 0.810 34 A HN 0.131 nan 8.150 nan 0.000 0.445 35 D N 0.006 120.454 120.400 0.081 0.000 2.103 35 D HA -0.062 4.591 4.640 0.020 0.000 0.199 35 D C 1.949 178.297 176.300 0.081 0.000 0.978 35 D CA 0.802 54.849 54.000 0.078 0.000 0.829 35 D CB -0.342 40.512 40.800 0.089 0.000 0.981 35 D HN 0.406 nan 8.370 nan 0.000 0.464 36 L N 0.658 121.940 121.223 0.098 0.000 2.042 36 L HA -0.170 4.182 4.340 0.020 0.000 0.210 36 L C 2.473 179.408 176.870 0.107 0.000 1.076 36 L CA 0.779 55.684 54.840 0.109 0.000 0.749 36 L CB -0.259 41.874 42.059 0.123 0.000 0.893 36 L HN 0.071 nan 8.230 nan 0.000 0.432 37 I N -0.508 120.131 120.570 0.115 0.000 2.226 37 I HA -0.218 3.964 4.170 0.020 0.000 0.245 37 I C 2.589 178.721 176.117 0.026 0.000 1.100 37 I CA 1.464 62.832 61.300 0.114 0.000 1.374 37 I CB -0.956 37.143 38.000 0.165 0.000 1.057 37 I HN 0.307 nan 8.210 nan 0.000 0.413 38 G N 0.108 108.934 108.800 0.043 0.000 2.462 38 G HA2 -0.237 3.735 3.960 0.020 0.000 0.220 38 G HA3 -0.237 3.735 3.960 0.020 0.000 0.220 38 G C 1.556 176.468 174.900 0.020 0.000 1.121 38 G CA 0.455 45.577 45.100 0.036 0.000 0.758 38 G HN 0.457 nan 8.290 nan 0.000 0.559 39 Q N 0.377 120.195 119.800 0.029 0.000 2.354 39 Q HA 0.120 4.472 4.340 0.020 0.000 0.203 39 Q C 1.913 177.923 176.000 0.017 0.000 0.933 39 Q CA 0.289 56.113 55.803 0.034 0.000 0.901 39 Q CB 0.177 28.953 28.738 0.063 0.000 1.007 39 Q HN 0.515 nan 8.270 nan 0.000 0.495 40 S N -0.271 115.424 115.700 -0.009 0.000 2.564 40 S HA -0.023 4.460 4.470 0.020 0.000 0.263 40 S C 0.989 175.556 174.600 -0.056 0.000 1.378 40 S CA 0.194 58.382 58.200 -0.021 0.000 0.996 40 S CB 0.935 64.078 63.200 -0.095 0.000 0.881 40 S HN 0.116 nan 8.310 nan 0.000 0.555 41 S N 0.720 116.427 115.700 0.011 0.000 2.427 41 S HA 0.027 4.509 4.470 0.020 0.000 0.224 41 S C 1.600 176.215 174.600 0.025 0.000 1.047 41 S CA 0.755 58.970 58.200 0.025 0.000 0.953 41 S CB -0.814 62.425 63.200 0.066 0.000 0.824 41 S HN 0.899 nan 8.310 nan 0.000 0.502 42 Y N 1.462 121.781 120.300 0.031 0.000 2.241 42 Y HA -0.078 4.484 4.550 0.020 0.000 0.286 42 Y C 1.917 177.840 175.900 0.038 0.000 1.166 42 Y CA 0.885 58.993 58.100 0.013 0.000 1.203 42 Y CB -0.497 37.945 38.460 -0.029 0.000 0.977 42 Y HN 0.200 nan 8.280 nan 0.000 0.529 43 I N 0.893 121.128 120.570 -0.559 0.000 3.001 43 I HA -0.015 4.168 4.170 0.020 0.000 0.268 43 I C 0.450 176.592 176.117 0.041 0.000 1.267 43 I CA 0.282 61.391 61.300 -0.318 0.000 1.472 43 I CB -0.464 37.305 38.000 -0.386 0.000 1.089 43 I HN 0.114 nan 8.210 nan 0.000 0.468 44 K N 1.339 121.757 120.400 0.030 0.000 2.118 44 K HA 0.256 4.589 4.320 0.020 0.000 0.264 44 K C 0.234 176.891 176.600 0.095 0.000 1.000 44 K CA -0.415 55.917 56.287 0.075 0.000 0.929 44 K CB 0.473 32.987 32.500 0.023 0.000 1.021 44 K HN 0.036 nan 8.250 nan 0.000 0.463 45 N N 1.243 119.982 118.700 0.066 0.000 2.776 45 N HA -0.166 4.587 4.740 0.020 0.000 0.249 45 N C -1.008 174.565 175.510 0.106 0.000 1.111 45 N CA 0.681 53.764 53.050 0.054 0.000 0.711 45 N CB -1.381 37.130 38.487 0.040 0.000 1.065 45 N HN 0.662 nan 8.380 nan 0.000 0.556 46 N N 0.178 119.004 118.700 0.209 0.000 2.671 46 N HA 0.332 5.085 4.740 0.020 0.000 0.303 46 N C 0.646 176.344 175.510 0.313 0.000 1.277 46 N CA -0.406 52.781 53.050 0.229 0.000 0.933 46 N CB 0.948 39.556 38.487 0.202 0.000 1.190 46 N HN -0.105 nan 8.380 nan 0.000 0.600 47 D N -0.331 120.213 120.400 0.240 0.000 2.514 47 D HA 0.175 4.827 4.640 0.020 0.000 0.249 47 D C -0.132 176.329 176.300 0.268 0.000 1.036 47 D CA 0.839 55.004 54.000 0.274 0.000 0.911 47 D CB 1.070 41.932 40.800 0.103 0.000 1.145 47 D HN 0.082 nan 8.370 nan 0.000 0.495 48 V N 1.308 121.263 119.914 0.068 0.000 2.733 48 V HA 0.378 4.511 4.120 0.020 0.000 0.306 48 V C -0.596 175.352 176.094 -0.244 0.000 1.084 48 V CA -0.805 61.453 62.300 -0.069 0.000 0.905 48 V CB 3.034 34.783 31.823 -0.122 0.000 1.010 48 V HN -0.255 nan 8.190 nan 0.000 0.424 49 V N 5.629 125.298 119.914 -0.409 0.000 2.540 49 V HA 0.561 4.693 4.120 0.020 0.000 0.302 49 V C -0.421 175.359 176.094 -0.523 0.000 1.035 49 V CA -0.457 61.517 62.300 -0.543 0.000 0.873 49 V CB 2.048 33.373 31.823 -0.830 0.000 0.992 49 V HN 0.696 nan 8.190 nan 0.000 0.428 50 I N 4.901 125.192 120.570 -0.464 0.000 2.354 50 I HA 0.468 4.650 4.170 0.020 0.000 0.292 50 I C -0.916 174.975 176.117 -0.376 0.000 0.989 50 I CA -0.213 60.910 61.300 -0.294 0.000 1.188 50 I CB 1.338 39.272 38.000 -0.110 0.000 1.342 50 I HN 0.395 nan 8.210 nan 0.000 0.457 51 F N 4.629 124.572 119.950 -0.012 0.000 2.458 51 F HA 0.497 5.036 4.527 0.019 0.000 0.330 51 F C 0.456 176.206 175.800 -0.084 0.000 1.082 51 F CA -0.519 57.452 58.000 -0.048 0.000 0.995 51 F CB 1.177 40.136 39.000 -0.068 0.000 1.170 51 F HN 0.401 nan 8.300 nan 0.000 0.478 52 N N 0.160 118.891 118.700 0.052 0.000 2.509 52 N HA 0.218 4.970 4.740 0.020 0.000 0.280 52 N C -0.826 174.469 175.510 -0.359 0.000 1.306 52 N CA -0.726 52.224 53.050 -0.167 0.000 0.782 52 N CB 1.686 40.012 38.487 -0.269 0.000 1.493 52 N HN 0.595 nan 8.380 nan 0.000 0.498 53 E N -0.255 119.570 120.200 -0.626 0.000 2.257 53 E HA -0.239 4.123 4.350 0.020 0.000 0.224 53 E C -0.664 175.381 176.600 -0.926 0.000 1.286 53 E CA 0.329 56.096 56.400 -1.054 0.000 0.716 53 E CB -1.002 28.447 29.700 -0.418 0.000 1.159 53 E HN 0.524 nan 8.360 nan 0.000 0.367 54 A N 0.348 122.726 122.820 -0.736 0.000 3.168 54 A HA 0.377 4.710 4.320 0.020 0.000 0.260 54 A C 0.549 177.949 177.584 -0.307 0.000 1.598 54 A CA -0.376 51.412 52.037 -0.414 0.000 1.285 54 A CB -0.341 18.508 19.000 -0.252 0.000 1.149 54 A HN 0.230 nan 8.150 nan 0.000 0.630 55 F N 0.048 119.958 119.950 -0.067 0.000 2.147 55 F HA 0.055 4.593 4.527 0.019 0.000 0.291 55 F C 1.184 176.956 175.800 -0.045 0.000 1.093 55 F CA 0.352 58.329 58.000 -0.040 0.000 1.263 55 F CB -0.476 38.495 39.000 -0.048 0.000 1.036 55 F HN 0.488 nan 8.300 nan 0.000 0.481 56 D N 0.509 120.967 120.400 0.097 0.000 2.458 56 D HA -0.018 4.634 4.640 0.020 0.000 0.243 56 D C 1.090 177.396 176.300 0.009 0.000 1.146 56 D CA 0.155 54.172 54.000 0.028 0.000 0.877 56 D CB 0.512 41.271 40.800 -0.068 0.000 1.176 56 D HN -0.058 nan 8.370 nan 0.000 0.461 57 N N 3.130 121.854 118.700 0.040 0.000 2.069 57 N HA -0.119 4.633 4.740 0.020 0.000 0.191 57 N C 1.846 177.386 175.510 0.049 0.000 1.031 57 N CA 1.282 54.359 53.050 0.046 0.000 0.852 57 N CB -0.840 37.682 38.487 0.058 0.000 1.018 57 N HN 0.598 nan 8.380 nan 0.000 0.423 58 G N 0.913 109.766 108.800 0.089 0.000 2.552 58 G HA2 -0.196 3.776 3.960 0.020 0.000 0.216 58 G HA3 -0.196 3.776 3.960 0.020 0.000 0.216 58 G C 1.677 176.681 174.900 0.174 0.000 1.240 58 G CA 1.828 47.049 45.100 0.202 0.000 0.796 58 G HN 0.479 nan 8.290 nan 0.000 0.568 59 A N 0.204 122.978 122.820 -0.077 0.000 1.948 59 A HA -0.055 4.277 4.320 0.020 0.000 0.220 59 A C 2.668 180.192 177.584 -0.099 0.000 1.177 59 A CA 2.390 54.325 52.037 -0.171 0.000 0.636 59 A CB -0.829 17.918 19.000 -0.422 0.000 0.815 59 A HN 0.351 nan 8.150 nan 0.000 0.449 60 S N -0.530 115.111 115.700 -0.098 0.000 2.368 60 S HA -0.235 4.248 4.470 0.020 0.000 0.226 60 S C 1.815 176.361 174.600 -0.089 0.000 1.044 60 S CA 1.916 60.051 58.200 -0.109 0.000 1.062 60 S CB -0.462 62.704 63.200 -0.056 0.000 0.931 60 S HN 0.705 nan 8.310 nan 0.000 0.440 61 D N 0.405 120.790 120.400 -0.026 0.000 2.078 61 D HA -0.092 4.561 4.640 0.020 0.000 0.193 61 D C 2.019 178.314 176.300 -0.009 0.000 0.990 61 D CA 1.191 55.184 54.000 -0.011 0.000 0.827 61 D CB -0.212 40.601 40.800 0.021 0.000 0.975 61 D HN 0.092 nan 8.370 nan 0.000 0.451 62 K N 0.097 120.518 120.400 0.036 0.000 2.077 62 K HA -0.185 4.147 4.320 0.020 0.000 0.213 62 K C 1.941 178.535 176.600 -0.010 0.000 1.051 62 K CA 1.059 57.375 56.287 0.049 0.000 0.929 62 K CB -0.787 31.799 32.500 0.143 0.000 0.715 62 K HN 0.178 nan 8.250 nan 0.000 0.451 63 L N 0.401 121.578 121.223 -0.078 0.000 1.973 63 L HA -0.023 4.329 4.340 0.020 0.000 0.208 63 L C 2.012 178.791 176.870 -0.152 0.000 1.073 63 L CA 1.651 56.391 54.840 -0.166 0.000 0.746 63 L CB -0.803 41.039 42.059 -0.363 0.000 0.891 63 L HN 0.286 nan 8.230 nan 0.000 0.433 64 L N -0.654 120.467 121.223 -0.170 0.000 2.137 64 L HA -0.267 4.085 4.340 0.020 0.000 0.213 64 L C 2.708 179.572 176.870 -0.011 0.000 1.085 64 L CA 1.516 56.310 54.840 -0.077 0.000 0.760 64 L CB -0.767 41.255 42.059 -0.061 0.000 0.893 64 L HN 0.477 nan 8.230 nan 0.000 0.434 65 S N 0.051 115.741 115.700 -0.017 0.000 2.335 65 S HA -0.146 4.336 4.470 0.020 0.000 0.217 65 S C 1.779 176.390 174.600 0.019 0.000 1.032 65 S CA 1.383 59.584 58.200 0.001 0.000 0.985 65 S CB -0.145 63.055 63.200 -0.001 0.000 0.896 65 S HN 0.447 nan 8.310 nan 0.000 0.445 66 N N 1.547 120.258 118.700 0.018 0.000 2.069 66 N HA -0.133 4.620 4.740 0.020 0.000 0.196 66 N C 1.570 177.120 175.510 0.066 0.000 1.024 66 N CA 1.852 54.923 53.050 0.035 0.000 0.869 66 N CB -0.953 37.553 38.487 0.032 0.000 1.035 66 N HN 0.562 nan 8.380 nan 0.000 0.434 67 V N -1.800 118.177 119.914 0.105 0.000 3.620 67 V HA 0.225 4.357 4.120 0.020 0.000 0.286 67 V C 1.735 177.957 176.094 0.212 0.000 1.288 67 V CA 0.379 62.804 62.300 0.207 0.000 1.178 67 V CB -0.456 31.545 31.823 0.297 0.000 0.986 67 V HN 0.081 nan 8.190 nan 0.000 0.431 68 K N 0.832 121.297 120.400 0.107 0.000 2.103 68 K HA -0.052 4.281 4.320 0.020 0.000 0.204 68 K C 2.141 178.762 176.600 0.035 0.000 1.052 68 K CA 1.064 57.393 56.287 0.071 0.000 0.945 68 K CB -0.031 32.480 32.500 0.020 0.000 0.722 68 K HN 0.473 nan 8.250 nan 0.000 0.443 69 K N 0.530 120.940 120.400 0.016 0.000 2.020 69 K HA -0.237 4.095 4.320 0.020 0.000 0.212 69 K C 2.085 178.645 176.600 -0.067 0.000 1.050 69 K CA 1.941 58.212 56.287 -0.026 0.000 0.929 69 K CB -0.077 32.409 32.500 -0.024 0.000 0.714 69 K HN 0.330 nan 8.250 nan 0.000 0.443 70 E N -0.439 119.698 120.200 -0.105 0.000 2.190 70 E HA -0.075 4.288 4.350 0.020 0.000 0.191 70 E C -0.240 176.072 176.600 -0.480 0.000 0.978 70 E CA 0.381 56.585 56.400 -0.328 0.000 0.839 70 E CB 0.347 29.768 29.700 -0.464 0.000 0.787 70 E HN 0.240 nan 8.360 nan 0.000 0.473 71 Y N -0.212 120.116 120.300 0.046 0.000 2.915 71 Y HA 0.311 4.873 4.550 0.021 0.000 0.350 71 Y C -2.123 173.827 175.900 0.084 0.000 1.061 71 Y CA -2.466 55.685 58.100 0.086 0.000 1.179 71 Y CB 1.221 39.736 38.460 0.093 0.000 1.180 71 Y HN 0.111 nan 8.280 nan 0.000 0.605 72 P HA -0.153 nan 4.420 nan 0.000 0.217 72 P C -0.444 176.793 177.300 -0.104 0.000 1.150 72 P CA 1.419 64.488 63.100 -0.051 0.000 0.832 72 P CB 0.119 31.678 31.700 -0.234 0.000 0.787 73 Y N 0.474 120.807 120.300 0.054 0.000 2.486 73 Y HA 0.254 4.816 4.550 0.020 0.000 0.348 73 Y C 1.113 177.040 175.900 0.045 0.000 1.000 73 Y CA -0.224 57.899 58.100 0.038 0.000 1.253 73 Y CB -0.068 38.417 38.460 0.042 0.000 1.140 73 Y HN 0.009 nan 8.280 nan 0.000 0.526 74 Q N 1.183 121.040 119.800 0.094 0.000 2.496 74 Q HA 0.598 4.950 4.340 0.020 0.000 0.286 74 Q C -0.444 175.536 176.000 -0.032 0.000 1.103 74 Q CA -1.224 54.610 55.803 0.052 0.000 0.813 74 Q CB 2.368 31.124 28.738 0.030 0.000 1.444 74 Q HN 0.672 nan 8.270 nan 0.000 0.443 75 T N -2.592 111.923 114.554 -0.065 0.000 2.938 75 T HA 0.696 5.059 4.350 0.020 0.000 0.285 75 T C -2.483 172.019 174.700 -0.330 0.000 1.028 75 T CA -1.953 59.992 62.100 -0.259 0.000 1.005 75 T CB 1.252 70.032 68.868 -0.147 0.000 1.157 75 T HN 0.207 nan 8.240 nan 0.000 0.550 76 P HA 0.425 nan 4.420 nan 0.000 0.289 76 P C -0.790 176.517 177.300 0.011 0.000 1.299 76 P CA -0.768 62.108 63.100 -0.372 0.000 0.766 76 P CB 0.275 31.602 31.700 -0.622 0.000 1.226 77 V N 1.257 121.270 119.914 0.166 0.000 2.498 77 V HA 0.073 4.206 4.120 0.020 0.000 0.279 77 V C 0.546 176.914 176.094 0.457 0.000 1.048 77 V CA -0.599 61.860 62.300 0.264 0.000 0.967 77 V CB 0.559 32.472 31.823 0.149 0.000 0.988 77 V HN 0.383 nan 8.190 nan 0.000 0.473 78 L N 5.857 127.333 121.223 0.422 0.000 2.615 78 L HA 0.354 4.706 4.340 0.020 0.000 0.284 78 L C 1.264 178.234 176.870 0.166 0.000 1.237 78 L CA 1.777 56.749 54.840 0.221 0.000 0.905 78 L CB -0.247 41.840 42.059 0.047 0.000 1.149 78 L HN 1.030 nan 8.230 nan 0.000 0.499 79 G N 3.362 112.222 108.800 0.101 0.000 2.189 79 G HA2 -0.400 3.573 3.960 0.020 0.000 0.267 79 G HA3 -0.400 3.573 3.960 0.020 0.000 0.267 79 G C 1.276 176.308 174.900 0.221 0.000 0.975 79 G CA 0.828 46.015 45.100 0.145 0.000 0.644 79 G HN 0.865 nan 8.290 nan 0.000 0.537 80 R N 0.709 121.389 120.500 0.299 0.000 2.055 80 R HA 0.293 4.645 4.340 0.020 0.000 0.226 80 R C 1.642 178.117 176.300 0.292 0.000 1.135 80 R CA 1.930 58.176 56.100 0.243 0.000 0.959 80 R CB -0.038 30.386 30.300 0.207 0.000 0.854 80 R HN 0.883 nan 8.270 nan 0.000 0.431 81 S N -2.241 113.686 115.700 0.379 0.000 2.688 81 S HA 0.152 4.635 4.470 0.020 0.000 0.275 81 S C -0.252 174.526 174.600 0.298 0.000 1.175 81 S CA -0.986 57.418 58.200 0.340 0.000 0.818 81 S CB 1.553 64.875 63.200 0.204 0.000 1.157 81 S HN 0.235 nan 8.310 nan 0.000 0.482 82 Q N 0.581 120.436 119.800 0.092 0.000 2.360 82 Q HA 0.265 4.618 4.340 0.020 0.000 0.202 82 Q C -0.196 175.887 176.000 0.138 0.000 0.915 82 Q CA 0.024 55.813 55.803 -0.022 0.000 0.943 82 Q CB 0.295 28.881 28.738 -0.253 0.000 1.064 82 Q HN 0.642 nan 8.270 nan 0.000 0.511 83 S N -0.140 115.640 115.700 0.134 0.000 2.554 83 S HA 0.534 5.016 4.470 0.020 0.000 0.278 83 S C 1.025 175.604 174.600 -0.035 0.000 1.242 83 S CA -0.017 58.217 58.200 0.056 0.000 1.051 83 S CB 1.479 64.693 63.200 0.023 0.000 0.986 83 S HN 0.491 nan 8.310 nan 0.000 0.502 84 G N 0.911 109.666 108.800 -0.075 0.000 2.195 84 G HA2 -0.224 3.748 3.960 0.020 0.000 0.246 84 G HA3 -0.224 3.748 3.960 0.020 0.000 0.246 84 G C -0.385 174.337 174.900 -0.297 0.000 0.984 84 G CA -0.512 44.454 45.100 -0.223 0.000 0.633 84 G HN 0.650 nan 8.290 nan 0.000 0.525 85 W N 1.086 122.384 121.300 -0.003 0.000 2.391 85 W HA 0.617 5.294 4.660 0.029 0.000 0.311 85 W C 0.707 177.232 176.519 0.010 0.000 1.087 85 W CA -0.795 56.550 57.345 0.001 0.000 1.209 85 W CB 1.177 30.617 29.460 -0.033 0.000 1.273 85 W HN -0.067 nan 8.180 nan 0.000 0.482 86 D N 1.515 122.099 120.400 0.306 0.000 2.218 86 D HA -0.109 4.543 4.640 0.020 0.000 0.204 86 D C 0.287 176.693 176.300 0.177 0.000 0.976 86 D CA 1.515 55.638 54.000 0.204 0.000 0.853 86 D CB 0.348 41.270 40.800 0.204 0.000 0.939 86 D HN 0.248 nan 8.370 nan 0.000 0.481 87 K N -1.446 119.070 120.400 0.193 0.000 2.572 87 K HA 0.242 4.574 4.320 0.020 0.000 0.263 87 K C -1.670 174.922 176.600 -0.014 0.000 0.932 87 K CA -0.415 55.927 56.287 0.092 0.000 0.838 87 K CB 1.886 34.455 32.500 0.115 0.000 1.366 87 K HN -0.300 nan 8.250 nan 0.000 0.425 88 T N 2.973 117.464 114.554 -0.105 0.000 3.064 88 T HA 0.211 4.574 4.350 0.020 0.000 0.367 88 T C -0.971 173.582 174.700 -0.244 0.000 1.202 88 T CA -0.771 61.170 62.100 -0.264 0.000 1.133 88 T CB 0.429 69.078 68.868 -0.365 0.000 1.074 88 T HN 0.566 nan 8.240 nan 0.000 0.519 89 E N 1.749 121.784 120.200 -0.275 0.000 2.264 89 E HA 0.806 5.169 4.350 0.020 0.000 0.260 89 E C 0.450 176.704 176.600 -0.576 0.000 0.961 89 E CA -1.249 54.981 56.400 -0.283 0.000 0.834 89 E CB 1.706 31.341 29.700 -0.108 0.000 1.230 89 E HN 0.643 nan 8.360 nan 0.000 0.412 90 G N 0.393 108.889 108.800 -0.507 0.000 2.627 90 G HA2 -0.232 3.740 3.960 0.020 0.000 0.214 90 G HA3 -0.232 3.740 3.960 0.020 0.000 0.214 90 G C -0.363 174.401 174.900 -0.226 0.000 1.331 90 G CA -0.232 44.541 45.100 -0.545 0.000 0.891 90 G HN 0.472 nan 8.290 nan 0.000 0.539 91 S N 0.575 116.195 115.700 -0.134 0.000 3.811 91 S HA 0.308 4.790 4.470 0.020 0.000 0.205 91 S C 0.157 174.734 174.600 -0.040 0.000 1.445 91 S CA 0.066 58.236 58.200 -0.050 0.000 1.097 91 S CB -0.421 62.771 63.200 -0.014 0.000 1.350 91 S HN 0.734 nan 8.310 nan 0.000 0.471 92 Y N 2.290 122.492 120.300 -0.163 0.000 2.526 92 Y HA 0.290 4.849 4.550 0.014 0.000 0.330 92 Y C 0.410 176.258 175.900 -0.087 0.000 1.156 92 Y CA 0.290 58.304 58.100 -0.144 0.000 1.419 92 Y CB 0.397 38.755 38.460 -0.171 0.000 1.250 92 Y HN 0.296 nan 8.280 nan 0.000 0.540 93 S N 3.176 118.497 115.700 -0.631 0.000 2.542 93 S HA 0.414 4.897 4.470 0.020 0.000 0.293 93 S C 0.141 174.349 174.600 -0.653 0.000 1.089 93 S CA -0.543 57.405 58.200 -0.420 0.000 0.961 93 S CB 1.825 64.886 63.200 -0.230 0.000 1.062 93 S HN 0.806 nan 8.310 nan 0.000 0.483 94 S N 1.162 116.714 115.700 -0.246 0.000 2.470 94 S HA 0.025 4.507 4.470 0.020 0.000 0.222 94 S C 1.592 176.133 174.600 -0.098 0.000 1.024 94 S CA 0.922 59.053 58.200 -0.116 0.000 0.931 94 S CB 0.047 63.276 63.200 0.048 0.000 0.791 94 S HN 0.929 nan 8.310 nan 0.000 0.513 95 T N 0.841 115.336 114.554 -0.098 0.000 3.235 95 T HA 0.282 4.644 4.350 0.020 0.000 0.251 95 T C 0.395 175.041 174.700 -0.090 0.000 1.060 95 T CA -0.351 61.706 62.100 -0.072 0.000 0.949 95 T CB -0.708 68.130 68.868 -0.051 0.000 1.020 95 T HN 0.120 nan 8.240 nan 0.000 0.564 96 V N -1.459 118.380 119.914 -0.125 0.000 2.837 96 V HA 0.872 5.005 4.120 0.020 0.000 0.310 96 V C 1.782 177.813 176.094 -0.105 0.000 1.059 96 V CA -0.673 61.555 62.300 -0.120 0.000 1.004 96 V CB 0.460 32.198 31.823 -0.142 0.000 1.045 96 V HN 0.207 nan 8.190 nan 0.000 0.465 97 A N 1.529 124.285 122.820 -0.107 0.000 1.851 97 A HA -0.027 4.306 4.320 0.020 0.000 0.216 97 A C 1.194 178.722 177.584 -0.094 0.000 1.195 97 A CA 2.092 54.068 52.037 -0.103 0.000 0.622 97 A CB -0.459 18.463 19.000 -0.130 0.000 0.831 97 A HN 1.024 nan 8.150 nan 0.000 0.444 98 E N -1.079 119.050 120.200 -0.118 0.000 2.393 98 E HA 0.454 4.816 4.350 0.020 0.000 0.265 98 E C -0.935 175.643 176.600 -0.037 0.000 0.941 98 E CA -0.311 56.029 56.400 -0.100 0.000 0.801 98 E CB 1.297 30.839 29.700 -0.264 0.000 1.313 98 E HN 0.477 nan 8.360 nan 0.000 0.435 99 D N -0.687 119.765 120.400 0.085 0.000 2.469 99 D HA 0.315 4.968 4.640 0.020 0.000 0.278 99 D C 1.024 177.484 176.300 0.267 0.000 1.231 99 D CA -0.271 53.818 54.000 0.148 0.000 1.075 99 D CB 0.038 40.955 40.800 0.194 0.000 1.121 99 D HN 0.455 nan 8.370 nan 0.000 0.571 100 G N -2.494 106.452 108.800 0.244 0.000 2.623 100 G HA2 0.289 4.261 3.960 0.020 0.000 0.214 100 G HA3 0.289 4.261 3.960 0.020 0.000 0.214 100 G C 1.210 176.320 174.900 0.349 0.000 1.138 100 G CA 0.034 45.302 45.100 0.280 0.000 0.794 100 G HN 1.102 nan 8.290 nan 0.000 0.535 101 G N -0.980 107.958 108.800 0.230 0.000 2.225 101 G HA2 -0.191 3.781 3.960 0.020 0.000 0.267 101 G HA3 -0.191 3.781 3.960 0.020 0.000 0.267 101 G C -0.011 174.817 174.900 -0.121 0.000 1.024 101 G CA 0.405 45.377 45.100 -0.213 0.000 0.784 101 G HN 0.792 nan 8.290 nan 0.000 0.507 102 V N -0.106 119.849 119.914 0.068 0.000 2.448 102 V HA 0.889 5.022 4.120 0.020 0.000 0.295 102 V C 0.371 176.573 176.094 0.181 0.000 1.025 102 V CA -0.027 62.345 62.300 0.121 0.000 0.859 102 V CB 1.595 33.509 31.823 0.152 0.000 0.988 102 V HN 1.339 nan 8.190 nan 0.000 0.431 103 A N 5.561 128.504 122.820 0.206 0.000 2.556 103 A HA 0.939 5.271 4.320 0.020 0.000 0.294 103 A C -1.322 176.394 177.584 0.220 0.000 1.091 103 A CA -0.550 51.627 52.037 0.233 0.000 0.704 103 A CB 1.600 20.720 19.000 0.201 0.000 1.300 103 A HN 0.697 nan 8.150 nan 0.000 0.406 104 I N 1.573 122.248 120.570 0.174 0.000 2.465 104 I HA 0.538 4.720 4.170 0.020 0.000 0.291 104 I C -0.151 176.021 176.117 0.092 0.000 1.014 104 I CA -0.991 60.366 61.300 0.095 0.000 1.093 104 I CB 2.009 40.058 38.000 0.081 0.000 1.267 104 I HN 0.630 nan 8.210 nan 0.000 0.431 105 V N 2.278 122.219 119.914 0.045 0.000 3.096 105 V HA 0.896 5.028 4.120 0.020 0.000 0.319 105 V C -0.364 175.777 176.094 0.078 0.000 1.103 105 V CA -0.454 61.899 62.300 0.088 0.000 1.016 105 V CB 1.894 33.791 31.823 0.125 0.000 1.090 105 V HN 0.771 nan 8.190 nan 0.000 0.449 106 S N 0.364 116.215 115.700 0.252 0.000 2.535 106 S HA 0.424 4.906 4.470 0.020 0.000 0.272 106 S C 0.180 175.031 174.600 0.418 0.000 1.149 106 S CA -0.174 58.211 58.200 0.308 0.000 0.888 106 S CB 2.063 65.364 63.200 0.169 0.000 1.110 106 S HN 1.076 nan 8.310 nan 0.000 0.463 107 K N 2.424 123.066 120.400 0.403 0.000 2.097 107 K HA 0.102 4.434 4.320 0.020 0.000 0.205 107 K C -0.284 176.271 176.600 -0.075 0.000 1.050 107 K CA 1.260 57.612 56.287 0.109 0.000 0.938 107 K CB -0.099 32.409 32.500 0.013 0.000 0.718 107 K HN 0.668 nan 8.250 nan 0.000 0.442 108 Y N 0.527 120.751 120.300 -0.126 0.000 2.453 108 Y HA 0.321 4.883 4.550 0.020 0.000 0.326 108 Y C -2.092 173.347 175.900 -0.768 0.000 1.186 108 Y CA -3.353 54.529 58.100 -0.362 0.000 1.200 108 Y CB 0.754 39.087 38.460 -0.211 0.000 1.247 108 Y HN -0.032 nan 8.280 nan 0.000 0.482 109 P HA 0.040 nan 4.420 nan 0.000 0.266 109 P C -0.690 176.423 177.300 -0.311 0.000 1.195 109 P CA 0.369 62.831 63.100 -1.064 0.000 0.768 109 P CB 0.461 31.898 31.700 -0.437 0.000 0.838 110 I N 3.754 124.302 120.570 -0.036 0.000 2.287 110 I HA 0.140 4.322 4.170 0.020 0.000 0.290 110 I C 1.434 177.579 176.117 0.048 0.000 1.069 110 I CA -0.111 61.207 61.300 0.029 0.000 1.237 110 I CB 0.513 38.567 38.000 0.090 0.000 1.418 110 I HN 0.304 nan 8.210 nan 0.000 0.481 111 K N 3.924 124.333 120.400 0.015 0.000 2.296 111 K HA 0.040 4.373 4.320 0.020 0.000 0.200 111 K C 0.515 177.165 176.600 0.082 0.000 1.048 111 K CA 0.829 57.143 56.287 0.045 0.000 0.966 111 K CB 0.346 32.863 32.500 0.029 0.000 0.754 111 K HN 0.555 nan 8.250 nan 0.000 0.466 112 E N 0.849 121.103 120.200 0.090 0.000 2.335 112 E HA 0.120 4.483 4.350 0.020 0.000 0.280 112 E C -1.883 174.822 176.600 0.175 0.000 0.918 112 E CA -0.741 55.758 56.400 0.165 0.000 0.765 112 E CB 1.411 31.265 29.700 0.256 0.000 1.218 112 E HN -0.027 nan 8.360 nan 0.000 0.425 113 K N 4.741 125.291 120.400 0.250 0.000 2.507 113 K HA 0.604 4.936 4.320 0.020 0.000 0.251 113 K C -0.983 175.937 176.600 0.533 0.000 0.943 113 K CA -0.742 55.754 56.287 0.349 0.000 0.794 113 K CB 1.476 34.126 32.500 0.251 0.000 1.188 113 K HN 0.357 nan 8.250 nan 0.000 0.428 114 I N 2.775 123.665 120.570 0.532 0.000 2.686 114 I HA 0.190 4.372 4.170 0.020 0.000 0.295 114 I C -0.631 175.412 176.117 -0.124 0.000 1.114 114 I CA -0.974 60.510 61.300 0.307 0.000 1.038 114 I CB 2.658 40.894 38.000 0.393 0.000 1.238 114 I HN 0.755 nan 8.210 nan 0.000 0.420 115 Q N 5.037 124.454 119.800 -0.639 0.000 2.297 115 Q HA 0.560 4.912 4.340 0.020 0.000 0.268 115 Q C -1.241 174.311 176.000 -0.748 0.000 1.045 115 Q CA -0.738 54.469 55.803 -0.993 0.000 0.861 115 Q CB 2.909 30.631 28.738 -1.694 0.000 1.344 115 Q HN 0.580 nan 8.270 nan 0.000 0.452 116 H N 0.926 119.389 119.070 -1.012 0.000 3.017 116 H HA 0.345 4.911 4.556 0.018 0.000 0.340 116 H C -1.890 172.940 175.328 -0.829 0.000 1.014 116 H CA -0.458 54.998 56.048 -0.987 0.000 1.341 116 H CB 1.843 30.552 29.762 -1.754 0.000 1.739 116 H HN 0.552 nan 8.280 nan 0.000 0.506 117 V N 6.617 126.216 119.914 -0.525 0.000 2.407 117 V HA 0.154 4.287 4.120 0.020 0.000 0.278 117 V C 0.256 176.278 176.094 -0.119 0.000 1.037 117 V CA -0.480 61.631 62.300 -0.315 0.000 0.900 117 V CB 0.303 32.015 31.823 -0.185 0.000 0.983 117 V HN 0.464 nan 8.190 nan 0.000 0.459 118 F N 3.802 123.830 119.950 0.129 0.000 2.595 118 F HA 0.124 4.659 4.527 0.013 0.000 0.359 118 F C 1.575 177.430 175.800 0.092 0.000 1.147 118 F CA 0.051 58.160 58.000 0.182 0.000 1.341 118 F CB 0.335 39.411 39.000 0.127 0.000 1.104 118 F HN 0.483 nan 8.300 nan 0.000 0.603 119 K N 0.413 121.002 120.400 0.315 0.000 2.243 119 K HA 0.049 4.381 4.320 0.020 0.000 0.201 119 K C 0.304 176.982 176.600 0.130 0.000 1.051 119 K CA 0.650 57.034 56.287 0.162 0.000 0.970 119 K CB 0.021 32.604 32.500 0.138 0.000 0.755 119 K HN 0.491 nan 8.250 nan 0.000 0.465 120 S N 0.386 116.171 115.700 0.142 0.000 2.578 120 S HA 0.601 5.084 4.470 0.020 0.000 0.283 120 S C 0.018 174.669 174.600 0.085 0.000 1.195 120 S CA -0.881 57.366 58.200 0.079 0.000 1.050 120 S CB 1.977 65.190 63.200 0.021 0.000 1.012 120 S HN 0.321 nan 8.310 nan 0.000 0.511 121 G N -0.107 108.736 108.800 0.072 0.000 2.768 121 G HA2 0.478 4.451 3.960 0.020 0.000 0.297 121 G HA3 0.478 4.451 3.960 0.020 0.000 0.297 121 G C -1.200 173.748 174.900 0.080 0.000 1.430 121 G CA -0.502 44.641 45.100 0.072 0.000 1.030 121 G HN 0.859 nan 8.290 nan 0.000 0.553 122 c N 1.310 119.958 118.600 0.081 0.000 2.364 122 c HA 0.844 5.426 4.570 0.020 0.000 0.356 122 c C 1.544 175.688 174.090 0.090 0.000 1.201 122 c CA 0.551 56.940 56.329 0.101 0.000 2.227 122 c CB 0.260 42.836 42.510 0.110 0.000 2.387 122 c HN 1.201 nan 8.230 nan 0.000 0.546 123 G N 2.323 111.180 108.800 0.094 0.000 2.614 123 G HA2 0.171 4.143 3.960 0.020 0.000 0.229 123 G HA3 0.171 4.143 3.960 0.020 0.000 0.229 123 G C 0.339 175.395 174.900 0.260 0.000 1.232 123 G CA 0.869 46.058 45.100 0.149 0.000 0.857 123 G HN 1.124 nan 8.290 nan 0.000 0.560 124 F N -0.710 119.231 119.950 -0.014 0.000 2.597 124 F HA -0.278 4.261 4.527 0.020 0.000 0.617 124 F C 1.715 177.494 175.800 -0.036 0.000 0.497 124 F CA 2.216 60.205 58.000 -0.019 0.000 0.788 124 F CB -0.716 38.280 39.000 -0.005 0.000 1.646 124 F HN 0.550 nan 8.300 nan 0.000 0.258 125 D N -0.390 120.101 120.400 0.152 0.000 2.360 125 D HA 0.047 4.700 4.640 0.020 0.000 0.210 125 D C 1.628 177.945 176.300 0.028 0.000 1.047 125 D CA 1.037 55.074 54.000 0.062 0.000 0.854 125 D CB -0.192 40.642 40.800 0.058 0.000 0.936 125 D HN 0.522 nan 8.370 nan 0.000 0.514 126 N N -0.148 118.570 118.700 0.030 0.000 2.282 126 N HA -0.096 4.657 4.740 0.020 0.000 0.185 126 N C 0.220 175.718 175.510 -0.019 0.000 1.099 126 N CA 0.102 53.165 53.050 0.022 0.000 0.878 126 N CB 0.084 38.596 38.487 0.041 0.000 0.993 126 N HN -0.154 nan 8.380 nan 0.000 0.481 127 D N 1.348 121.717 120.400 -0.051 0.000 2.982 127 D HA 0.088 4.740 4.640 0.020 0.000 0.238 127 D C -0.663 175.574 176.300 -0.105 0.000 1.168 127 D CA 0.032 53.976 54.000 -0.093 0.000 0.947 127 D CB -0.556 40.159 40.800 -0.142 0.000 1.147 127 D HN 0.392 nan 8.370 nan 0.000 0.450 128 S N -0.312 115.339 115.700 -0.081 0.000 2.615 128 S HA 0.290 4.772 4.470 0.020 0.000 0.268 128 S C -0.544 174.021 174.600 -0.058 0.000 1.146 128 S CA -1.055 57.095 58.200 -0.084 0.000 0.818 128 S CB 0.654 63.800 63.200 -0.091 0.000 1.111 128 S HN -0.028 nan 8.310 nan 0.000 0.465 129 N N 1.242 119.908 118.700 -0.057 0.000 2.758 129 N HA 0.274 5.026 4.740 0.020 0.000 0.293 129 N C -0.650 174.853 175.510 -0.011 0.000 1.273 129 N CA -0.143 52.864 53.050 -0.072 0.000 1.022 129 N CB 0.061 38.464 38.487 -0.140 0.000 1.334 129 N HN 0.479 nan 8.380 nan 0.000 0.519 130 K N -0.150 120.290 120.400 0.066 0.000 2.414 130 K HA 0.371 4.704 4.320 0.020 0.000 0.272 130 K C 0.878 177.464 176.600 -0.023 0.000 0.993 130 K CA 0.100 56.469 56.287 0.136 0.000 0.964 130 K CB 0.691 33.323 32.500 0.220 0.000 0.925 130 K HN 0.335 nan 8.250 nan 0.000 0.487 131 G N 1.415 110.051 108.800 -0.274 0.000 2.485 131 G HA2 0.337 4.309 3.960 0.020 0.000 0.182 131 G HA3 0.337 4.309 3.960 0.020 0.000 0.182 131 G C -1.812 172.716 174.900 -0.620 0.000 1.172 131 G CA -0.729 43.614 45.100 -1.263 0.000 0.996 131 G HN 0.549 nan 8.290 nan 0.000 0.496 132 F N -0.843 118.751 119.950 -0.593 0.000 2.626 132 F HA 0.866 5.402 4.527 0.015 0.000 0.311 132 F C -0.923 174.747 175.800 -0.217 0.000 1.088 132 F CA -1.496 56.344 58.000 -0.266 0.000 0.949 132 F CB 1.875 40.755 39.000 -0.200 0.000 1.322 132 F HN 0.409 nan 8.300 nan 0.000 0.461 133 V N 2.601 122.577 119.914 0.103 0.000 2.459 133 V HA 0.358 4.490 4.120 0.020 0.000 0.295 133 V C -1.291 174.976 176.094 0.287 0.000 1.029 133 V CA -0.774 61.578 62.300 0.085 0.000 0.874 133 V CB 1.418 33.373 31.823 0.219 0.000 0.985 133 V HN 0.842 nan 8.190 nan 0.000 0.438 134 Y N 3.957 124.354 120.300 0.162 0.000 2.377 134 Y HA 0.714 5.278 4.550 0.025 0.000 0.339 134 Y C 0.160 176.232 175.900 0.287 0.000 1.011 134 Y CA -0.465 57.796 58.100 0.269 0.000 1.093 134 Y CB 1.919 40.596 38.460 0.360 0.000 1.201 134 Y HN 0.739 nan 8.280 nan 0.000 0.455 135 T N 3.859 118.083 114.554 -0.551 0.000 2.881 135 T HA 0.347 4.709 4.350 0.020 0.000 0.290 135 T C -1.220 173.050 174.700 -0.717 0.000 1.000 135 T CA -1.162 60.642 62.100 -0.493 0.000 0.978 135 T CB 1.496 70.285 68.868 -0.132 0.000 0.997 135 T HN 0.760 nan 8.240 nan 0.000 0.443 136 K N 3.926 124.033 120.400 -0.489 0.000 2.248 136 K HA 0.562 4.894 4.320 0.020 0.000 0.281 136 K C -0.952 175.520 176.600 -0.212 0.000 1.054 136 K CA -0.756 55.358 56.287 -0.289 0.000 0.903 136 K CB 0.482 32.999 32.500 0.029 0.000 1.077 136 K HN 0.682 nan 8.250 nan 0.000 0.474 137 I N 2.986 123.404 120.570 -0.255 0.000 2.603 137 I HA 0.204 4.386 4.170 0.020 0.000 0.300 137 I C -0.397 175.620 176.117 -0.167 0.000 1.017 137 I CA -0.843 60.355 61.300 -0.169 0.000 1.098 137 I CB 2.073 39.986 38.000 -0.143 0.000 1.279 137 I HN 0.668 nan 8.210 nan 0.000 0.437 138 E N 6.352 126.482 120.200 -0.117 0.000 2.073 138 E HA 0.234 4.597 4.350 0.020 0.000 0.269 138 E C -0.868 175.690 176.600 -0.071 0.000 0.917 138 E CA -0.704 55.643 56.400 -0.088 0.000 0.757 138 E CB 0.964 30.636 29.700 -0.048 0.000 1.111 138 E HN 0.424 nan 8.360 nan 0.000 0.410 139 K N 4.506 124.814 120.400 -0.154 0.000 2.265 139 K HA 0.243 4.575 4.320 0.020 0.000 0.267 139 K C -0.605 175.937 176.600 -0.098 0.000 0.994 139 K CA -0.322 55.816 56.287 -0.248 0.000 0.860 139 K CB 0.402 32.492 32.500 -0.684 0.000 1.099 139 K HN 0.707 nan 8.250 nan 0.000 0.448 140 N N 3.592 122.308 118.700 0.028 0.000 2.725 140 N HA -0.263 4.490 4.740 0.020 0.000 0.251 140 N C 0.500 176.015 175.510 0.009 0.000 1.031 140 N CA 0.404 53.472 53.050 0.031 0.000 0.720 140 N CB -0.895 37.601 38.487 0.015 0.000 0.930 140 N HN 1.092 nan 8.380 nan 0.000 0.543 141 G N -0.948 107.858 108.800 0.010 0.000 2.347 141 G HA2 -0.384 3.588 3.960 0.020 0.000 0.247 141 G HA3 -0.384 3.588 3.960 0.020 0.000 0.247 141 G C 0.151 175.051 174.900 -0.001 0.000 1.037 141 G CA 0.947 46.052 45.100 0.008 0.000 0.622 141 G HN 0.450 nan 8.290 nan 0.000 0.521 142 K N 0.690 121.082 120.400 -0.014 0.000 2.098 142 K HA 0.457 4.789 4.320 0.020 0.000 0.261 142 K C -0.141 176.438 176.600 -0.036 0.000 0.987 142 K CA -0.544 55.736 56.287 -0.012 0.000 0.916 142 K CB 0.833 33.328 32.500 -0.009 0.000 1.039 142 K HN 0.303 nan 8.250 nan 0.000 0.455 143 N N 0.520 119.208 118.700 -0.020 0.000 2.438 143 N HA 0.315 5.067 4.740 0.020 0.000 0.282 143 N C -1.436 174.006 175.510 -0.112 0.000 1.037 143 N CA -0.475 52.526 53.050 -0.083 0.000 0.942 143 N CB 1.602 40.071 38.487 -0.029 0.000 1.136 143 N HN 0.090 nan 8.380 nan 0.000 0.481 144 V N 2.941 122.701 119.914 -0.257 0.000 3.040 144 V HA 0.439 4.571 4.120 0.020 0.000 0.312 144 V C -1.436 174.437 176.094 -0.368 0.000 1.115 144 V CA -0.538 61.676 62.300 -0.143 0.000 0.998 144 V CB 2.080 33.895 31.823 -0.013 0.000 1.042 144 V HN 0.733 nan 8.190 nan 0.000 0.433 145 H N 3.365 122.510 119.070 0.126 0.000 2.689 145 H HA 0.593 5.162 4.556 0.021 0.000 0.346 145 H C -1.376 174.040 175.328 0.147 0.000 1.037 145 H CA -0.450 55.655 56.048 0.096 0.000 1.234 145 H CB 2.033 31.918 29.762 0.205 0.000 1.572 145 H HN 0.437 nan 8.280 nan 0.000 0.524 146 V N 5.433 125.418 119.914 0.119 0.000 2.487 146 V HA 0.341 4.474 4.120 0.020 0.000 0.298 146 V C 0.158 176.339 176.094 0.146 0.000 1.028 146 V CA -0.558 61.824 62.300 0.137 0.000 0.860 146 V CB 2.094 33.925 31.823 0.014 0.000 0.991 146 V HN 0.597 nan 8.190 nan 0.000 0.427 147 I N 3.920 124.617 120.570 0.212 0.000 2.362 147 I HA 0.601 4.783 4.170 0.020 0.000 0.289 147 I C 0.730 176.959 176.117 0.186 0.000 0.994 147 I CA -0.227 61.215 61.300 0.238 0.000 1.158 147 I CB 1.819 39.946 38.000 0.212 0.000 1.315 147 I HN 0.729 nan 8.210 nan 0.000 0.451 148 G N 3.157 112.072 108.800 0.192 0.000 2.389 148 G HA2 0.628 4.600 3.960 0.020 0.000 0.328 148 G HA3 0.628 4.600 3.960 0.020 0.000 0.328 148 G C -0.785 174.251 174.900 0.227 0.000 1.133 148 G CA -0.252 44.951 45.100 0.171 0.000 0.891 148 G HN 0.478 nan 8.290 nan 0.000 0.485 149 T N -1.226 113.470 114.554 0.235 0.000 2.840 149 T HA 0.492 4.854 4.350 0.020 0.000 0.317 149 T C -1.761 173.156 174.700 0.360 0.000 1.401 149 T CA -0.721 61.568 62.100 0.315 0.000 1.028 149 T CB 1.611 70.705 68.868 0.376 0.000 1.317 149 T HN 0.702 nan 8.240 nan 0.000 0.495 150 H N 2.652 121.886 119.070 0.274 0.000 3.036 150 H HA 0.415 4.984 4.556 0.022 0.000 0.295 150 H C 0.353 175.871 175.328 0.316 0.000 1.124 150 H CA -0.543 55.648 56.048 0.238 0.000 1.507 150 H CB 0.878 30.746 29.762 0.176 0.000 1.591 150 H HN 0.926 nan 8.280 nan 0.000 0.510 151 T N 1.055 115.721 114.554 0.186 0.000 2.652 151 T HA -0.033 4.329 4.350 0.020 0.000 0.319 151 T C 0.673 175.290 174.700 -0.139 0.000 1.029 151 T CA -0.711 61.395 62.100 0.010 0.000 0.990 151 T CB 0.875 69.700 68.868 -0.071 0.000 1.098 151 T HN 0.589 nan 8.240 nan 0.000 0.520 152 Q N 0.741 120.454 119.800 -0.145 0.000 2.263 152 Q HA 0.195 4.547 4.340 0.020 0.000 0.289 152 Q C -0.354 175.595 176.000 -0.085 0.000 1.061 152 Q CA 0.411 56.152 55.803 -0.104 0.000 0.927 152 Q CB -0.111 28.570 28.738 -0.095 0.000 1.154 152 Q HN 0.689 nan 8.270 nan 0.000 0.378 153 S N 3.545 119.201 115.700 -0.073 0.000 2.617 153 S HA 0.142 4.625 4.470 0.020 0.000 0.269 153 S C -0.625 173.950 174.600 -0.041 0.000 1.292 153 S CA -0.706 57.468 58.200 -0.043 0.000 1.010 153 S CB 0.552 63.747 63.200 -0.008 0.000 0.944 153 S HN 0.676 nan 8.310 nan 0.000 0.536 154 E N 1.908 122.070 120.200 -0.064 0.000 2.220 154 E HA 0.122 4.484 4.350 0.020 0.000 0.272 154 E C -0.835 175.729 176.600 -0.060 0.000 1.099 154 E CA 0.090 56.452 56.400 -0.064 0.000 0.907 154 E CB 0.355 29.999 29.700 -0.093 0.000 1.022 154 E HN 0.287 nan 8.360 nan 0.000 0.428 155 D N 1.218 121.594 120.400 -0.040 0.000 2.498 155 D HA 0.182 4.834 4.640 0.020 0.000 0.247 155 D C 0.358 176.618 176.300 -0.067 0.000 1.070 155 D CA -0.581 53.386 54.000 -0.055 0.000 0.842 155 D CB 1.871 42.652 40.800 -0.033 0.000 1.361 155 D HN 0.148 nan 8.370 nan 0.000 0.484 156 S N 2.175 117.813 115.700 -0.103 0.000 2.368 156 S HA -0.131 4.352 4.470 0.020 0.000 0.225 156 S C 1.792 176.334 174.600 -0.097 0.000 1.030 156 S CA 0.698 58.843 58.200 -0.092 0.000 0.999 156 S CB 0.058 63.196 63.200 -0.104 0.000 0.844 156 S HN 0.470 nan 8.310 nan 0.000 0.459 157 R N 0.909 121.318 120.500 -0.151 0.000 2.096 157 R HA -0.018 4.334 4.340 0.020 0.000 0.240 157 R C 1.114 177.388 176.300 -0.045 0.000 1.139 157 R CA 0.413 56.455 56.100 -0.096 0.000 0.952 157 R CB -1.721 28.535 30.300 -0.074 0.000 0.854 157 R HN 0.369 nan 8.270 nan 0.000 0.436 158 c N 1.640 120.222 118.600 -0.030 0.000 2.563 158 c HA 0.130 4.712 4.570 0.020 0.000 0.411 158 c C 1.569 175.637 174.090 -0.036 0.000 1.386 158 c CA -0.768 55.552 56.329 -0.016 0.000 1.703 158 c CB -0.619 41.910 42.510 0.030 0.000 2.596 158 c HN 0.472 nan 8.230 nan 0.000 0.605 159 G N 2.870 111.604 108.800 -0.110 0.000 2.391 159 G HA2 0.393 4.365 3.960 0.020 0.000 0.234 159 G HA3 0.393 4.365 3.960 0.020 0.000 0.234 159 G C 0.320 175.221 174.900 0.001 0.000 1.284 159 G CA 0.105 45.138 45.100 -0.113 0.000 0.873 159 G HN 1.362 nan 8.290 nan 0.000 0.549 160 A N 1.307 124.131 122.820 0.008 0.000 2.526 160 A HA 0.525 4.858 4.320 0.020 0.000 0.267 160 A C 1.657 179.277 177.584 0.061 0.000 1.095 160 A CA 1.117 53.171 52.037 0.027 0.000 0.775 160 A CB -0.538 18.471 19.000 0.015 0.000 1.036 160 A HN 2.581 nan 8.150 nan 0.000 0.510 161 G N 1.746 110.583 108.800 0.063 0.000 2.213 161 G HA2 -0.254 3.718 3.960 0.020 0.000 0.226 161 G HA3 -0.254 3.718 3.960 0.020 0.000 0.226 161 G C 0.811 175.754 174.900 0.072 0.000 0.992 161 G CA 0.819 45.953 45.100 0.056 0.000 0.632 161 G HN 0.885 nan 8.290 nan 0.000 0.511 162 H N 0.999 120.057 119.070 -0.020 0.000 2.423 162 H HA 0.114 4.681 4.556 0.019 0.000 0.297 162 H C 2.315 177.625 175.328 -0.031 0.000 1.075 162 H CA 1.874 57.909 56.048 -0.022 0.000 1.342 162 H CB 0.017 29.770 29.762 -0.015 0.000 1.395 162 H HN 0.492 nan 8.280 nan 0.000 0.530 163 D N -0.010 120.429 120.400 0.066 0.000 2.205 163 D HA -0.244 4.408 4.640 0.020 0.000 0.190 163 D C 2.230 178.502 176.300 -0.047 0.000 1.002 163 D CA 1.712 55.714 54.000 0.003 0.000 0.848 163 D CB -0.309 40.486 40.800 -0.008 0.000 0.975 163 D HN 0.267 nan 8.370 nan 0.000 0.449 164 R N 0.673 121.144 120.500 -0.048 0.000 2.073 164 R HA -0.121 4.231 4.340 0.020 0.000 0.234 164 R C 2.100 178.334 176.300 -0.110 0.000 1.134 164 R CA 1.488 57.546 56.100 -0.070 0.000 0.952 164 R CB 0.006 30.277 30.300 -0.049 0.000 0.850 164 R HN 0.104 nan 8.270 nan 0.000 0.433 165 K N 0.105 120.420 120.400 -0.141 0.000 2.063 165 K HA -0.143 4.189 4.320 0.020 0.000 0.208 165 K C 2.107 178.583 176.600 -0.206 0.000 1.048 165 K CA 1.741 57.913 56.287 -0.192 0.000 0.928 165 K CB -0.135 32.197 32.500 -0.279 0.000 0.713 165 K HN 0.277 nan 8.250 nan 0.000 0.442 166 I N 0.482 120.920 120.570 -0.220 0.000 2.286 166 I HA -0.247 3.935 4.170 0.020 0.000 0.245 166 I C 2.414 178.417 176.117 -0.191 0.000 1.104 166 I CA 1.015 62.208 61.300 -0.178 0.000 1.397 166 I CB -0.218 37.711 38.000 -0.118 0.000 1.072 166 I HN 0.155 nan 8.210 nan 0.000 0.417 167 R N 0.750 121.144 120.500 -0.176 0.000 2.103 167 R HA -0.210 4.143 4.340 0.020 0.000 0.242 167 R C 2.397 178.571 176.300 -0.210 0.000 1.142 167 R CA 1.692 57.669 56.100 -0.205 0.000 0.960 167 R CB -0.453 29.762 30.300 -0.142 0.000 0.858 167 R HN 0.391 nan 8.270 nan 0.000 0.439 168 A N 1.228 123.948 122.820 -0.166 0.000 1.873 168 A HA -0.182 4.150 4.320 0.020 0.000 0.215 168 A C 1.912 179.409 177.584 -0.146 0.000 1.186 168 A CA 1.308 53.256 52.037 -0.148 0.000 0.616 168 A CB -0.326 18.600 19.000 -0.124 0.000 0.823 168 A HN 0.329 nan 8.150 nan 0.000 0.442 169 E N -0.307 119.807 120.200 -0.142 0.000 2.085 169 E HA -0.255 4.107 4.350 0.020 0.000 0.194 169 E C 2.277 178.801 176.600 -0.127 0.000 0.994 169 E CA 1.497 57.833 56.400 -0.107 0.000 0.801 169 E CB -0.249 29.400 29.700 -0.084 0.000 0.743 169 E HN 0.746 nan 8.360 nan 0.000 0.453 170 Q N 0.060 119.705 119.800 -0.259 0.000 2.084 170 Q HA -0.115 4.237 4.340 0.020 0.000 0.202 170 Q C 2.246 178.062 176.000 -0.306 0.000 0.978 170 Q CA 1.341 56.847 55.803 -0.495 0.000 0.844 170 Q CB -0.063 27.930 28.738 -1.242 0.000 0.898 170 Q HN 0.338 nan 8.270 nan 0.000 0.426 171 M N 0.354 119.803 119.600 -0.251 0.000 2.099 171 M HA -0.158 4.334 4.480 0.020 0.000 0.262 171 M C 1.933 178.158 176.300 -0.124 0.000 1.067 171 M CA 1.473 56.672 55.300 -0.168 0.000 1.124 171 M CB -0.333 32.165 32.600 -0.171 0.000 1.353 171 M HN 0.031 nan 8.290 nan 0.000 0.410 172 K N 0.568 120.906 120.400 -0.104 0.000 2.160 172 K HA -0.181 4.152 4.320 0.020 0.000 0.206 172 K C 1.780 178.364 176.600 -0.026 0.000 1.047 172 K CA 1.399 57.646 56.287 -0.066 0.000 0.930 172 K CB -0.242 32.226 32.500 -0.054 0.000 0.720 172 K HN 0.435 nan 8.250 nan 0.000 0.450 173 E N 0.607 120.814 120.200 0.012 0.000 2.153 173 E HA -0.163 4.200 4.350 0.020 0.000 0.194 173 E C 1.991 178.581 176.600 -0.017 0.000 0.988 173 E CA 0.919 57.372 56.400 0.088 0.000 0.811 173 E CB -0.047 29.808 29.700 0.259 0.000 0.746 173 E HN 0.332 nan 8.360 nan 0.000 0.466 174 I N 0.824 121.300 120.570 -0.156 0.000 2.162 174 I HA -0.234 3.948 4.170 0.020 0.000 0.238 174 I C 2.695 178.681 176.117 -0.220 0.000 1.076 174 I CA 1.169 62.173 61.300 -0.492 0.000 1.353 174 I CB -0.426 37.251 38.000 -0.538 0.000 1.063 174 I HN 0.109 nan 8.210 nan 0.000 0.408 175 S N 0.017 115.633 115.700 -0.140 0.000 2.419 175 S HA -0.250 4.232 4.470 0.020 0.000 0.235 175 S C 1.579 176.154 174.600 -0.042 0.000 1.019 175 S CA 1.746 59.894 58.200 -0.087 0.000 0.982 175 S CB -0.444 62.702 63.200 -0.089 0.000 0.789 175 S HN 0.416 nan 8.310 nan 0.000 0.490 176 D N 0.730 121.121 120.400 -0.014 0.000 2.120 176 D HA 0.001 4.653 4.640 0.020 0.000 0.202 176 D C 1.538 177.862 176.300 0.040 0.000 0.972 176 D CA 0.782 54.791 54.000 0.016 0.000 0.837 176 D CB -0.467 40.359 40.800 0.043 0.000 0.989 176 D HN 0.396 nan 8.370 nan 0.000 0.469 177 F N 0.460 120.370 119.950 -0.067 0.000 2.154 177 F HA -0.226 4.308 4.527 0.012 0.000 0.301 177 F C 1.885 177.620 175.800 -0.107 0.000 1.087 177 F CA 1.215 59.191 58.000 -0.040 0.000 1.274 177 F CB -0.147 38.870 39.000 0.029 0.000 1.009 177 F HN -0.106 nan 8.300 nan 0.000 0.485 178 V N 0.502 120.382 119.914 -0.057 0.000 2.379 178 V HA -0.252 3.880 4.120 0.020 0.000 0.245 178 V C 2.316 178.310 176.094 -0.167 0.000 1.044 178 V CA 2.129 64.330 62.300 -0.166 0.000 1.036 178 V CB -0.646 31.121 31.823 -0.094 0.000 0.664 178 V HN 0.260 nan 8.190 nan 0.000 0.453 179 K N 0.437 120.784 120.400 -0.088 0.000 2.026 179 K HA -0.160 4.172 4.320 0.020 0.000 0.208 179 K C 2.038 178.576 176.600 -0.104 0.000 1.048 179 K CA 1.458 57.713 56.287 -0.054 0.000 0.929 179 K CB -0.225 32.254 32.500 -0.035 0.000 0.713 179 K HN 0.380 nan 8.250 nan 0.000 0.439 180 K N 0.682 120.994 120.400 -0.146 0.000 2.525 180 K HA -0.056 4.277 4.320 0.020 0.000 0.192 180 K C 1.609 178.067 176.600 -0.236 0.000 1.029 180 K CA 0.506 56.702 56.287 -0.151 0.000 1.029 180 K CB 0.191 32.624 32.500 -0.112 0.000 0.814 180 K HN -0.097 nan 8.250 nan 0.000 0.503 181 K N 1.087 121.269 120.400 -0.363 0.000 2.459 181 K HA -0.006 4.327 4.320 0.020 0.000 0.193 181 K C 0.038 176.501 176.600 -0.229 0.000 1.030 181 K CA 0.281 56.311 56.287 -0.428 0.000 1.026 181 K CB 0.025 32.078 32.500 -0.744 0.000 0.809 181 K HN -0.030 nan 8.250 nan 0.000 0.504 182 N N 0.800 119.412 118.700 -0.147 0.000 2.740 182 N HA -0.197 4.555 4.740 0.020 0.000 0.248 182 N C -1.190 174.295 175.510 -0.042 0.000 1.062 182 N CA 0.719 53.726 53.050 -0.072 0.000 0.704 182 N CB -1.260 37.189 38.487 -0.064 0.000 0.968 182 N HN 0.284 nan 8.380 nan 0.000 0.547 183 I N 0.793 121.346 120.570 -0.029 0.000 2.441 183 I HA 0.163 4.346 4.170 0.020 0.000 0.287 183 I C -1.595 174.586 176.117 0.108 0.000 1.049 183 I CA -1.535 59.757 61.300 -0.012 0.000 1.381 183 I CB 0.570 38.442 38.000 -0.214 0.000 1.409 183 I HN -0.082 nan 8.210 nan 0.000 0.523 184 P HA 0.035 nan 4.420 nan 0.000 0.263 184 P C 0.233 177.555 177.300 0.037 0.000 1.195 184 P CA -0.048 63.081 63.100 0.049 0.000 0.762 184 P CB 0.391 32.134 31.700 0.072 0.000 0.799 185 K N 2.203 122.534 120.400 -0.116 0.000 2.286 185 K HA -0.181 4.151 4.320 0.020 0.000 0.203 185 K C 1.092 177.661 176.600 -0.052 0.000 1.045 185 K CA 1.540 57.690 56.287 -0.229 0.000 0.935 185 K CB -0.230 32.131 32.500 -0.232 0.000 0.737 185 K HN 0.638 nan 8.250 nan 0.000 0.460 186 D N 0.720 121.125 120.400 0.009 0.000 2.328 186 D HA -0.040 4.613 4.640 0.020 0.000 0.221 186 D C -0.356 175.990 176.300 0.076 0.000 1.072 186 D CA 0.195 54.215 54.000 0.033 0.000 0.850 186 D CB 0.093 40.905 40.800 0.021 0.000 0.922 186 D HN 0.177 nan 8.370 nan 0.000 0.516 187 E N 0.130 120.410 120.200 0.134 0.000 2.199 187 E HA 0.322 4.684 4.350 0.020 0.000 0.269 187 E C -0.589 176.131 176.600 0.200 0.000 0.899 187 E CA -0.734 55.778 56.400 0.186 0.000 0.772 187 E CB 1.734 31.605 29.700 0.284 0.000 1.155 187 E HN -0.071 nan 8.360 nan 0.000 0.408 188 T N 1.288 115.934 114.554 0.154 0.000 2.907 188 T HA 0.235 4.597 4.350 0.020 0.000 0.298 188 T C -0.162 174.585 174.700 0.079 0.000 1.017 188 T CA -0.440 61.687 62.100 0.045 0.000 1.118 188 T CB 0.805 69.629 68.868 -0.074 0.000 0.948 188 T HN 0.104 nan 8.240 nan 0.000 0.531 189 V N 3.755 123.628 119.914 -0.068 0.000 2.380 189 V HA 0.293 4.425 4.120 0.020 0.000 0.286 189 V C -1.043 175.025 176.094 -0.044 0.000 1.015 189 V CA -0.945 61.349 62.300 -0.009 0.000 0.834 189 V CB 0.363 32.058 31.823 -0.214 0.000 1.009 189 V HN 0.810 nan 8.190 nan 0.000 0.428 190 Y N 5.100 125.450 120.300 0.084 0.000 2.319 190 Y HA 0.606 5.168 4.550 0.020 0.000 0.328 190 Y C 0.374 176.327 175.900 0.087 0.000 1.133 190 Y CA -0.245 57.901 58.100 0.076 0.000 1.265 190 Y CB 1.104 39.596 38.460 0.054 0.000 1.218 190 Y HN 0.429 nan 8.280 nan 0.000 0.508 191 I N 2.322 123.039 120.570 0.246 0.000 2.533 191 I HA 0.739 4.921 4.170 0.020 0.000 0.290 191 I C 0.071 176.310 176.117 0.203 0.000 1.056 191 I CA -0.468 60.947 61.300 0.190 0.000 1.057 191 I CB 2.167 40.249 38.000 0.136 0.000 1.240 191 I HN 0.757 nan 8.210 nan 0.000 0.423 192 G N 2.926 111.827 108.800 0.167 0.000 2.506 192 G HA2 0.766 4.738 3.960 0.020 0.000 0.292 192 G HA3 0.766 4.738 3.960 0.020 0.000 0.292 192 G C -0.941 174.044 174.900 0.143 0.000 1.425 192 G CA -0.139 45.046 45.100 0.141 0.000 0.788 192 G HN 1.069 nan 8.290 nan 0.000 0.490 193 G N -0.712 108.173 108.800 0.142 0.000 2.347 193 G HA2 0.421 4.394 3.960 0.020 0.000 0.341 193 G HA3 0.421 4.394 3.960 0.020 0.000 0.341 193 G C -1.415 173.600 174.900 0.190 0.000 1.287 193 G CA 0.031 45.215 45.100 0.140 0.000 0.984 193 G HN 1.091 nan 8.290 nan 0.000 0.526 194 D N 0.510 121.009 120.400 0.164 0.000 2.368 194 D HA 0.221 4.874 4.640 0.020 0.000 0.268 194 D C 1.578 178.074 176.300 0.327 0.000 1.298 194 D CA -0.047 54.080 54.000 0.212 0.000 0.938 194 D CB 0.213 41.070 40.800 0.096 0.000 1.101 194 D HN 0.394 nan 8.370 nan 0.000 0.509 195 L N 3.215 124.636 121.223 0.331 0.000 2.653 195 L HA 0.111 4.463 4.340 0.020 0.000 0.231 195 L C 0.728 177.715 176.870 0.196 0.000 1.153 195 L CA -0.363 54.633 54.840 0.260 0.000 0.933 195 L CB -0.493 41.708 42.059 0.237 0.000 1.175 195 L HN 0.408 nan 8.230 nan 0.000 0.473 196 N N 1.097 119.924 118.700 0.211 0.000 2.701 196 N HA -0.163 4.589 4.740 0.020 0.000 0.252 196 N C -0.706 174.869 175.510 0.108 0.000 1.002 196 N CA 0.550 53.674 53.050 0.124 0.000 0.758 196 N CB -0.901 37.623 38.487 0.061 0.000 0.937 196 N HN 0.102 nan 8.380 nan 0.000 0.538 197 V N 0.790 120.823 119.914 0.198 0.000 2.447 197 V HA 0.225 4.357 4.120 0.020 0.000 0.292 197 V C 0.414 176.704 176.094 0.325 0.000 1.021 197 V CA -1.091 61.318 62.300 0.181 0.000 0.850 197 V CB 2.022 33.886 31.823 0.068 0.000 1.005 197 V HN 0.184 nan 8.190 nan 0.000 0.426 198 N N 3.646 122.493 118.700 0.245 0.000 2.492 198 N HA 0.117 4.869 4.740 0.020 0.000 0.260 198 N C -0.063 175.641 175.510 0.324 0.000 1.215 198 N CA 0.031 53.241 53.050 0.267 0.000 0.923 198 N CB 0.998 39.578 38.487 0.155 0.000 1.092 198 N HN 0.708 nan 8.380 nan 0.000 0.448 199 K N 1.168 121.733 120.400 0.275 0.000 2.276 199 K HA 0.221 4.553 4.320 0.020 0.000 0.259 199 K C 0.600 177.102 176.600 -0.163 0.000 1.001 199 K CA 0.585 56.877 56.287 0.007 0.000 0.927 199 K CB 0.126 32.490 32.500 -0.225 0.000 0.969 199 K HN 0.694 nan 8.250 nan 0.000 0.490 200 G N 1.855 110.377 108.800 -0.464 0.000 2.356 200 G HA2 -0.263 3.709 3.960 0.020 0.000 0.296 200 G HA3 -0.263 3.709 3.960 0.020 0.000 0.296 200 G C -0.026 174.828 174.900 -0.077 0.000 1.022 200 G CA 0.929 45.868 45.100 -0.268 0.000 0.961 200 G HN 0.810 nan 8.290 nan 0.000 0.510 201 T N -4.112 110.457 114.554 0.024 0.000 2.907 201 T HA 0.773 5.135 4.350 0.020 0.000 0.290 201 T C -1.000 173.752 174.700 0.087 0.000 1.066 201 T CA -0.948 61.188 62.100 0.061 0.000 1.012 201 T CB 2.649 71.566 68.868 0.082 0.000 1.184 201 T HN -0.123 nan 8.240 nan 0.000 0.522 202 P HA -0.069 nan 4.420 nan 0.000 0.215 202 P C 1.335 178.669 177.300 0.057 0.000 1.157 202 P CA 1.159 64.286 63.100 0.046 0.000 0.874 202 P CB 0.068 31.782 31.700 0.023 0.000 0.790 203 E N -1.481 118.752 120.200 0.055 0.000 2.160 203 E HA -0.213 4.149 4.350 0.020 0.000 0.195 203 E C 1.816 178.432 176.600 0.026 0.000 0.991 203 E CA 0.616 57.030 56.400 0.024 0.000 0.810 203 E CB -0.544 29.166 29.700 0.016 0.000 0.742 203 E HN 0.124 nan 8.360 nan 0.000 0.466 204 F N 1.703 121.630 119.950 -0.040 0.000 2.065 204 F HA -0.238 4.303 4.527 0.023 0.000 0.298 204 F C 1.997 177.744 175.800 -0.088 0.000 1.112 204 F CA 1.935 59.900 58.000 -0.058 0.000 1.212 204 F CB 0.016 39.004 39.000 -0.021 0.000 0.975 204 F HN -0.100 nan 8.300 nan 0.000 0.476 205 K N -0.216 120.295 120.400 0.185 0.000 2.152 205 K HA -0.203 4.129 4.320 0.020 0.000 0.206 205 K C 1.613 178.164 176.600 -0.082 0.000 1.048 205 K CA 1.685 58.013 56.287 0.068 0.000 0.933 205 K CB -0.377 32.166 32.500 0.073 0.000 0.721 205 K HN 0.296 nan 8.250 nan 0.000 0.447 206 D N 0.827 121.171 120.400 -0.094 0.000 2.117 206 D HA -0.145 4.507 4.640 0.020 0.000 0.198 206 D C 1.766 177.944 176.300 -0.205 0.000 0.982 206 D CA 0.942 54.867 54.000 -0.126 0.000 0.828 206 D CB -0.117 40.625 40.800 -0.097 0.000 0.967 206 D HN 0.164 nan 8.370 nan 0.000 0.464 207 M N 0.175 119.603 119.600 -0.288 0.000 2.108 207 M HA -0.157 4.335 4.480 0.020 0.000 0.261 207 M C 1.770 177.791 176.300 -0.464 0.000 1.066 207 M CA 1.269 56.343 55.300 -0.377 0.000 1.107 207 M CB -0.025 32.281 32.600 -0.490 0.000 1.356 207 M HN -0.016 nan 8.290 nan 0.000 0.406 208 L N 0.219 121.118 121.223 -0.539 0.000 2.042 208 L HA -0.252 4.100 4.340 0.020 0.000 0.210 208 L C 2.481 179.161 176.870 -0.317 0.000 1.076 208 L CA 1.676 56.213 54.840 -0.505 0.000 0.749 208 L CB -0.842 40.976 42.059 -0.401 0.000 0.893 208 L HN 0.388 nan 8.230 nan 0.000 0.432 209 K N -0.287 119.977 120.400 -0.228 0.000 2.031 209 K HA -0.091 4.241 4.320 0.020 0.000 0.205 209 K C 1.911 178.415 176.600 -0.160 0.000 1.049 209 K CA 1.137 57.326 56.287 -0.163 0.000 0.939 209 K CB -0.235 32.193 32.500 -0.119 0.000 0.717 209 K HN 0.256 nan 8.250 nan 0.000 0.438 210 N N 1.313 119.910 118.700 -0.171 0.000 2.149 210 N HA -0.133 4.619 4.740 0.020 0.000 0.188 210 N C 1.740 177.154 175.510 -0.161 0.000 1.019 210 N CA 1.069 54.027 53.050 -0.153 0.000 0.857 210 N CB -0.160 38.233 38.487 -0.156 0.000 0.997 210 N HN 0.144 nan 8.380 nan 0.000 0.426 211 L N -0.211 120.887 121.223 -0.209 0.000 2.418 211 L HA 0.025 4.377 4.340 0.020 0.000 0.218 211 L C 0.222 176.990 176.870 -0.170 0.000 1.125 211 L CA 0.165 54.888 54.840 -0.195 0.000 0.835 211 L CB -0.203 41.710 42.059 -0.244 0.000 0.953 211 L HN 0.195 nan 8.230 nan 0.000 0.454 212 N N -0.092 118.500 118.700 -0.180 0.000 2.815 212 N HA -0.155 4.598 4.740 0.020 0.000 0.248 212 N C -0.588 174.835 175.510 -0.145 0.000 1.110 212 N CA 0.802 53.770 53.050 -0.137 0.000 0.699 212 N CB -1.212 37.224 38.487 -0.085 0.000 1.040 212 N HN 0.214 nan 8.380 nan 0.000 0.555 213 V N -3.016 116.755 119.914 -0.238 0.000 3.103 213 V HA 0.725 4.857 4.120 0.020 0.000 0.318 213 V C 0.509 176.451 176.094 -0.253 0.000 1.114 213 V CA -1.066 61.093 62.300 -0.235 0.000 1.020 213 V CB 2.044 33.666 31.823 -0.334 0.000 1.085 213 V HN 0.255 nan 8.190 nan 0.000 0.446 214 N N 0.820 119.438 118.700 -0.138 0.000 2.466 214 N HA 0.398 5.150 4.740 0.020 0.000 0.294 214 N C -0.851 174.661 175.510 0.003 0.000 1.129 214 N CA -0.660 52.346 53.050 -0.072 0.000 0.931 214 N CB 1.066 39.547 38.487 -0.009 0.000 1.193 214 N HN 0.902 nan 8.380 nan 0.000 0.500 215 D N 0.384 120.828 120.400 0.073 0.000 2.354 215 D HA 0.159 4.812 4.640 0.020 0.000 0.238 215 D C -0.325 176.114 176.300 0.232 0.000 1.250 215 D CA -0.126 54.041 54.000 0.279 0.000 0.911 215 D CB 0.811 41.820 40.800 0.349 0.000 1.163 215 D HN 0.215 nan 8.370 nan 0.000 0.456 216 V N -1.192 118.830 119.914 0.180 0.000 3.145 216 V HA 0.591 4.723 4.120 0.020 0.000 0.311 216 V C -0.270 175.670 176.094 -0.256 0.000 1.238 216 V CA -1.016 61.251 62.300 -0.055 0.000 1.066 216 V CB 1.103 32.845 31.823 -0.135 0.000 1.144 216 V HN 0.417 nan 8.190 nan 0.000 0.465 217 L N 0.929 122.000 121.223 -0.253 0.000 2.325 217 L HA 0.547 4.900 4.340 0.020 0.000 0.279 217 L C -1.125 175.543 176.870 -0.337 0.000 1.054 217 L CA -0.386 54.337 54.840 -0.195 0.000 0.804 217 L CB 1.211 43.237 42.059 -0.054 0.000 1.200 217 L HN 0.667 nan 8.230 nan 0.000 0.436 218 Y N 1.274 121.609 120.300 0.059 0.000 2.387 218 Y HA 0.708 5.270 4.550 0.020 0.000 0.336 218 Y C 0.290 176.220 175.900 0.049 0.000 1.067 218 Y CA -0.595 57.545 58.100 0.066 0.000 1.114 218 Y CB 2.025 40.530 38.460 0.074 0.000 1.208 218 Y HN 0.609 nan 8.280 nan 0.000 0.458 219 A N 1.234 124.175 122.820 0.201 0.000 2.556 219 A HA 0.841 5.173 4.320 0.020 0.000 0.294 219 A C 0.195 177.838 177.584 0.099 0.000 1.091 219 A CA -0.191 51.914 52.037 0.113 0.000 0.704 219 A CB 1.036 20.075 19.000 0.065 0.000 1.300 219 A HN 1.443 nan 8.150 nan 0.000 0.406 220 G N 0.119 108.956 108.800 0.062 0.000 2.512 220 G HA2 -0.089 3.883 3.960 0.020 0.000 0.254 220 G HA3 -0.089 3.883 3.960 0.020 0.000 0.254 220 G C 0.170 175.103 174.900 0.054 0.000 1.199 220 G CA 0.583 45.713 45.100 0.051 0.000 0.941 220 G HN 1.916 nan 8.290 nan 0.000 0.569 221 H N 1.944 120.992 119.070 -0.037 0.000 2.836 221 H HA 0.373 4.941 4.556 0.020 0.000 0.368 221 H C 1.730 177.025 175.328 -0.055 0.000 1.164 221 H CA 1.056 57.069 56.048 -0.058 0.000 1.425 221 H CB 0.583 30.287 29.762 -0.097 0.000 1.414 221 H HN 0.703 nan 8.280 nan 0.000 0.614 222 N N 0.782 119.355 118.700 -0.211 0.000 2.273 222 N HA 0.038 4.790 4.740 0.020 0.000 0.231 222 N C -1.384 174.126 175.510 0.001 0.000 1.134 222 N CA -0.098 52.915 53.050 -0.061 0.000 0.856 222 N CB 0.326 38.752 38.487 -0.103 0.000 1.068 222 N HN 0.375 nan 8.380 nan 0.000 0.510 223 S N -2.263 113.487 115.700 0.084 0.000 2.579 223 S HA 0.479 4.961 4.470 0.020 0.000 0.272 223 S C 0.457 174.958 174.600 -0.165 0.000 1.141 223 S CA -0.277 57.898 58.200 -0.042 0.000 0.843 223 S CB 1.391 64.641 63.200 0.084 0.000 1.122 223 S HN 0.172 nan 8.310 nan 0.000 0.468 224 T N -3.317 111.102 114.554 -0.226 0.000 2.990 224 T HA 0.198 4.560 4.350 0.020 0.000 0.249 224 T C -0.163 174.533 174.700 -0.006 0.000 1.039 224 T CA -0.039 61.952 62.100 -0.183 0.000 1.036 224 T CB -0.142 68.591 68.868 -0.224 0.000 0.994 224 T HN 0.658 nan 8.240 nan 0.000 0.489 225 W N 2.947 124.171 121.300 -0.127 0.000 2.338 225 W HA 0.616 5.289 4.660 0.023 0.000 0.315 225 W C -1.804 174.671 176.519 -0.074 0.000 1.005 225 W CA -1.310 55.979 57.345 -0.093 0.000 1.380 225 W CB 1.039 30.455 29.460 -0.073 0.000 1.235 225 W HN -0.014 nan 8.180 nan 0.000 0.409 226 D N 7.618 127.748 120.400 -0.450 0.000 2.420 226 D HA 0.324 4.977 4.640 0.020 0.000 0.255 226 D C -1.888 174.119 176.300 -0.489 0.000 1.185 226 D CA -2.378 51.391 54.000 -0.386 0.000 0.904 226 D CB 2.258 42.941 40.800 -0.194 0.000 1.102 226 D HN 0.077 nan 8.370 nan 0.000 0.534 227 P HA -0.086 nan 4.420 nan 0.000 0.223 227 P C 0.933 178.091 177.300 -0.236 0.000 1.144 227 P CA 1.162 63.972 63.100 -0.483 0.000 0.783 227 P CB 0.444 31.909 31.700 -0.392 0.000 0.771 228 Q N -1.265 118.427 119.800 -0.180 0.000 2.226 228 Q HA 0.010 4.362 4.340 0.020 0.000 0.199 228 Q C 1.947 177.899 176.000 -0.080 0.000 0.945 228 Q CA 1.556 57.301 55.803 -0.095 0.000 0.861 228 Q CB -0.232 28.471 28.738 -0.058 0.000 0.953 228 Q HN 0.276 nan 8.270 nan 0.000 0.490 229 S N -0.227 115.415 115.700 -0.097 0.000 2.540 229 S HA 0.092 4.574 4.470 0.020 0.000 0.218 229 S C 0.354 174.878 174.600 -0.128 0.000 0.977 229 S CA -0.417 57.730 58.200 -0.089 0.000 0.918 229 S CB 0.219 63.375 63.200 -0.073 0.000 0.806 229 S HN 0.065 nan 8.310 nan 0.000 0.496 230 N N 1.994 120.598 118.700 -0.160 0.000 2.479 230 N HA 0.269 5.022 4.740 0.020 0.000 0.261 230 N C 0.978 176.428 175.510 -0.101 0.000 0.979 230 N CA 0.346 53.303 53.050 -0.156 0.000 0.930 230 N CB 2.047 40.394 38.487 -0.235 0.000 1.172 230 N HN 0.231 nan 8.380 nan 0.000 0.499 231 S N 3.972 119.646 115.700 -0.044 0.000 2.380 231 S HA -0.198 4.285 4.470 0.020 0.000 0.229 231 S C 1.829 176.465 174.600 0.059 0.000 1.043 231 S CA 0.973 59.179 58.200 0.010 0.000 1.038 231 S CB -0.401 62.812 63.200 0.023 0.000 0.872 231 S HN 0.618 nan 8.310 nan 0.000 0.456 232 I N 2.489 123.086 120.570 0.046 0.000 2.162 232 I HA -0.060 4.122 4.170 0.020 0.000 0.238 232 I C 3.157 179.322 176.117 0.079 0.000 1.076 232 I CA 0.970 62.332 61.300 0.103 0.000 1.353 232 I CB -0.909 37.126 38.000 0.059 0.000 1.063 232 I HN 0.414 nan 8.210 nan 0.000 0.408 233 A N 0.982 123.752 122.820 -0.084 0.000 1.903 233 A HA -0.347 3.985 4.320 0.020 0.000 0.219 233 A C 2.364 179.907 177.584 -0.067 0.000 1.191 233 A CA 2.530 54.441 52.037 -0.210 0.000 0.638 233 A CB -0.776 17.785 19.000 -0.732 0.000 0.823 233 A HN 0.386 nan 8.150 nan 0.000 0.451 234 K N -1.943 118.418 120.400 -0.065 0.000 2.063 234 K HA -0.220 4.112 4.320 0.020 0.000 0.208 234 K C 1.929 178.585 176.600 0.093 0.000 1.048 234 K CA 1.877 58.160 56.287 -0.006 0.000 0.928 234 K CB -0.398 32.092 32.500 -0.016 0.000 0.713 234 K HN 0.598 nan 8.250 nan 0.000 0.442 235 Y N 1.123 121.451 120.300 0.046 0.000 2.224 235 Y HA -0.206 4.356 4.550 0.020 0.000 0.289 235 Y C 1.661 177.617 175.900 0.093 0.000 1.146 235 Y CA 1.702 59.850 58.100 0.080 0.000 1.182 235 Y CB 0.042 38.580 38.460 0.130 0.000 0.983 235 Y HN 0.204 nan 8.280 nan 0.000 0.524 236 N N -1.146 117.739 118.700 0.308 0.000 2.290 236 N HA -0.070 4.683 4.740 0.020 0.000 0.179 236 N C -0.721 174.660 175.510 -0.215 0.000 1.016 236 N CA 1.094 54.240 53.050 0.160 0.000 0.871 236 N CB 0.001 38.714 38.487 0.377 0.000 0.987 236 N HN 0.346 nan 8.380 nan 0.000 0.431 237 Y N -0.492 119.886 120.300 0.131 0.000 2.535 237 Y HA 0.330 4.892 4.550 0.020 0.000 0.351 237 Y C -1.802 174.111 175.900 0.022 0.000 1.050 237 Y CA -1.643 56.527 58.100 0.117 0.000 1.168 237 Y CB 1.817 40.446 38.460 0.282 0.000 1.116 237 Y HN -0.019 nan 8.280 nan 0.000 0.654 238 P HA -0.222 nan 4.420 nan 0.000 0.215 238 P C 0.188 177.506 177.300 0.030 0.000 1.163 238 P CA 1.890 65.000 63.100 0.016 0.000 0.894 238 P CB 0.192 31.878 31.700 -0.023 0.000 0.791 239 N N -1.317 117.419 118.700 0.059 0.000 2.380 239 N HA 0.231 4.983 4.740 0.020 0.000 0.255 239 N C 0.456 176.017 175.510 0.085 0.000 1.158 239 N CA -0.407 52.675 53.050 0.053 0.000 0.878 239 N CB 0.344 38.857 38.487 0.042 0.000 1.138 239 N HN 0.004 nan 8.380 nan 0.000 0.509 240 G N 0.685 109.553 108.800 0.114 0.000 2.437 240 G HA2 0.306 4.278 3.960 0.020 0.000 0.319 240 G HA3 0.306 4.278 3.960 0.020 0.000 0.319 240 G C -0.546 174.406 174.900 0.087 0.000 1.158 240 G CA -0.655 44.538 45.100 0.154 0.000 0.899 240 G HN 0.133 nan 8.290 nan 0.000 0.502 241 K N 1.416 121.893 120.400 0.129 0.000 2.174 241 K HA 0.333 4.665 4.320 0.020 0.000 0.275 241 K C -2.426 174.262 176.600 0.146 0.000 1.015 241 K CA -1.271 55.075 56.287 0.099 0.000 0.933 241 K CB 1.480 34.034 32.500 0.090 0.000 1.025 241 K HN 0.226 nan 8.250 nan 0.000 0.463 242 P HA 0.095 nan 4.420 nan 0.000 0.276 242 P C -1.125 176.281 177.300 0.176 0.000 1.230 242 P CA -0.157 62.999 63.100 0.094 0.000 0.776 242 P CB 0.764 32.483 31.700 0.032 0.000 0.888 243 E N 0.701 121.065 120.200 0.273 0.000 2.312 243 E HA 0.292 4.654 4.350 0.020 0.000 0.267 243 E C -0.752 175.965 176.600 0.195 0.000 0.894 243 E CA -0.724 55.814 56.400 0.230 0.000 0.773 243 E CB 1.520 31.354 29.700 0.224 0.000 1.241 243 E HN 0.494 nan 8.360 nan 0.000 0.432 244 H N 3.001 122.117 119.070 0.077 0.000 2.685 244 H HA 0.249 4.817 4.556 0.020 0.000 0.286 244 H C -0.090 175.243 175.328 0.008 0.000 1.102 244 H CA -0.038 56.005 56.048 -0.008 0.000 1.254 244 H CB 0.191 29.907 29.762 -0.077 0.000 1.397 244 H HN 0.517 nan 8.280 nan 0.000 0.473 245 L N 2.830 124.142 121.223 0.148 0.000 2.749 245 L HA 0.204 4.556 4.340 0.020 0.000 0.242 245 L C -0.176 176.799 176.870 0.175 0.000 1.103 245 L CA 0.078 55.054 54.840 0.227 0.000 0.906 245 L CB 0.521 42.670 42.059 0.151 0.000 1.228 245 L HN 0.371 nan 8.230 nan 0.000 0.517 246 D N -0.392 119.966 120.400 -0.069 0.000 2.193 246 D HA 0.509 5.161 4.640 0.020 0.000 0.244 246 D C -1.112 175.045 176.300 -0.238 0.000 1.064 246 D CA 0.165 54.148 54.000 -0.029 0.000 0.845 246 D CB 1.164 41.947 40.800 -0.030 0.000 1.148 246 D HN -0.119 nan 8.370 nan 0.000 0.464 247 Y N 0.426 120.751 120.300 0.041 0.000 2.615 247 Y HA 0.566 5.129 4.550 0.021 0.000 0.341 247 Y C -0.384 175.347 175.900 -0.281 0.000 1.089 247 Y CA -1.180 56.813 58.100 -0.178 0.000 1.049 247 Y CB 1.815 39.963 38.460 -0.519 0.000 1.296 247 Y HN 0.129 nan 8.280 nan 0.000 0.470 248 I N 2.798 123.218 120.570 -0.249 0.000 2.493 248 I HA 0.294 4.477 4.170 0.020 0.000 0.279 248 I C -1.379 174.593 176.117 -0.242 0.000 1.045 248 I CA -0.234 60.974 61.300 -0.154 0.000 1.106 248 I CB 0.568 38.562 38.000 -0.009 0.000 1.216 248 I HN 0.385 nan 8.210 nan 0.000 0.459 249 F N 2.800 122.828 119.950 0.130 0.000 2.452 249 F HA 0.668 5.207 4.527 0.020 0.000 0.353 249 F C 0.866 176.669 175.800 0.005 0.000 1.089 249 F CA -0.680 57.349 58.000 0.048 0.000 1.080 249 F CB 1.254 40.246 39.000 -0.013 0.000 1.399 249 F HN 0.259 nan 8.300 nan 0.000 0.492 250 T N -2.439 112.210 114.554 0.158 0.000 2.916 250 T HA 0.326 4.688 4.350 0.020 0.000 0.298 250 T C -1.217 173.471 174.700 -0.020 0.000 1.031 250 T CA -1.000 61.074 62.100 -0.044 0.000 0.993 250 T CB 1.533 70.265 68.868 -0.227 0.000 1.045 250 T HN 0.502 nan 8.240 nan 0.000 0.454 251 D N 1.751 122.127 120.400 -0.041 0.000 2.533 251 D HA 0.048 4.701 4.640 0.020 0.000 0.236 251 D C 1.562 177.876 176.300 0.023 0.000 1.137 251 D CA -0.003 53.986 54.000 -0.018 0.000 0.867 251 D CB 0.885 41.658 40.800 -0.046 0.000 1.170 251 D HN 0.678 nan 8.370 nan 0.000 0.474 252 K N 2.045 122.446 120.400 0.003 0.000 2.288 252 K HA -0.100 4.232 4.320 0.020 0.000 0.201 252 K C 0.091 176.698 176.600 0.012 0.000 1.048 252 K CA 0.750 57.034 56.287 -0.005 0.000 0.956 252 K CB 0.289 32.767 32.500 -0.036 0.000 0.746 252 K HN 0.332 nan 8.250 nan 0.000 0.461 253 D N 0.633 121.067 120.400 0.056 0.000 2.336 253 D HA 0.114 4.766 4.640 0.020 0.000 0.228 253 D C -0.478 175.739 176.300 -0.139 0.000 1.120 253 D CA 0.247 54.234 54.000 -0.021 0.000 0.839 253 D CB 0.119 40.895 40.800 -0.041 0.000 0.932 253 D HN 0.306 nan 8.370 nan 0.000 0.509 254 H N -0.706 118.331 119.070 -0.055 0.000 2.908 254 H HA 0.273 4.841 4.556 0.020 0.000 0.350 254 H C -0.161 175.137 175.328 -0.050 0.000 1.217 254 H CA -0.886 55.132 56.048 -0.049 0.000 1.168 254 H CB 1.188 30.919 29.762 -0.052 0.000 1.891 254 H HN -0.294 nan 8.280 nan 0.000 0.566 255 K N 1.660 122.113 120.400 0.089 0.000 2.524 255 K HA -0.037 4.295 4.320 0.020 0.000 0.279 255 K C -0.589 176.003 176.600 -0.012 0.000 0.993 255 K CA 0.004 56.306 56.287 0.026 0.000 1.030 255 K CB 0.355 32.874 32.500 0.032 0.000 0.891 255 K HN 0.400 nan 8.250 nan 0.000 0.488 256 Q N 4.003 123.789 119.800 -0.024 0.000 2.241 256 Q HA 0.330 4.682 4.340 0.020 0.000 0.254 256 Q C -2.158 173.819 176.000 -0.038 0.000 0.917 256 Q CA -2.064 53.712 55.803 -0.046 0.000 0.919 256 Q CB 1.284 30.006 28.738 -0.026 0.000 1.237 256 Q HN 0.545 nan 8.270 nan 0.000 0.434 257 P HA 0.132 nan 4.420 nan 0.000 0.272 257 P C 0.478 177.783 177.300 0.010 0.000 1.240 257 P CA -0.288 62.810 63.100 -0.004 0.000 0.791 257 P CB 0.984 32.700 31.700 0.027 0.000 0.978 258 K N -0.014 120.399 120.400 0.022 0.000 2.063 258 K HA -0.156 4.177 4.320 0.020 0.000 0.208 258 K C 0.572 177.180 176.600 0.015 0.000 1.048 258 K CA 1.450 57.747 56.287 0.017 0.000 0.928 258 K CB -0.006 32.506 32.500 0.020 0.000 0.713 258 K HN 0.335 nan 8.250 nan 0.000 0.442 259 Q N 0.686 120.497 119.800 0.019 0.000 3.025 259 Q HA 0.199 4.552 4.340 0.020 0.000 0.216 259 Q C -1.960 174.047 176.000 0.013 0.000 0.828 259 Q CA -0.192 55.619 55.803 0.013 0.000 0.806 259 Q CB 0.883 29.629 28.738 0.012 0.000 1.423 259 Q HN 0.026 nan 8.270 nan 0.000 0.455 260 L N 3.536 124.766 121.223 0.011 0.000 2.410 260 L HA 0.561 4.913 4.340 0.020 0.000 0.273 260 L C -1.102 175.752 176.870 -0.027 0.000 1.152 260 L CA 0.225 55.074 54.840 0.015 0.000 0.855 260 L CB 0.996 43.073 42.059 0.030 0.000 1.129 260 L HN 0.481 nan 8.230 nan 0.000 0.463 261 V N 4.843 124.740 119.914 -0.028 0.000 2.656 261 V HA 0.478 4.610 4.120 0.020 0.000 0.307 261 V C -0.511 175.537 176.094 -0.078 0.000 1.051 261 V CA -0.893 61.365 62.300 -0.070 0.000 0.893 261 V CB 2.105 33.911 31.823 -0.027 0.000 0.999 261 V HN 0.745 nan 8.190 nan 0.000 0.426 262 N N 3.091 121.706 118.700 -0.142 0.000 2.437 262 N HA 0.359 5.111 4.740 0.020 0.000 0.259 262 N C -0.624 174.909 175.510 0.037 0.000 0.983 262 N CA -0.345 52.671 53.050 -0.056 0.000 0.937 262 N CB 1.571 40.028 38.487 -0.049 0.000 1.122 262 N HN 0.813 nan 8.380 nan 0.000 0.499 263 E N 2.206 122.422 120.200 0.026 0.000 2.145 263 E HA 0.323 4.685 4.350 0.020 0.000 0.270 263 E C -1.046 175.555 176.600 0.001 0.000 0.906 263 E CA -0.708 55.715 56.400 0.037 0.000 0.761 263 E CB 1.026 30.736 29.700 0.017 0.000 1.116 263 E HN 0.155 nan 8.360 nan 0.000 0.408 264 V N 5.102 125.023 119.914 0.013 0.000 2.455 264 V HA 0.115 4.247 4.120 0.020 0.000 0.273 264 V C -0.053 175.991 176.094 -0.083 0.000 1.045 264 V CA -0.472 61.788 62.300 -0.066 0.000 0.976 264 V CB 1.276 33.057 31.823 -0.070 0.000 0.993 264 V HN 0.515 nan 8.190 nan 0.000 0.475 265 V N 5.272 125.080 119.914 -0.177 0.000 2.333 265 V HA 0.215 4.348 4.120 0.020 0.000 0.274 265 V C 0.989 176.945 176.094 -0.231 0.000 1.028 265 V CA -0.137 62.054 62.300 -0.182 0.000 0.851 265 V CB 1.624 33.311 31.823 -0.227 0.000 1.000 265 V HN 1.030 nan 8.190 nan 0.000 0.456 266 T N 0.730 115.194 114.554 -0.149 0.000 3.327 266 T HA 0.194 4.557 4.350 0.020 0.000 0.241 266 T C 0.285 174.922 174.700 -0.105 0.000 0.907 266 T CA -0.375 61.626 62.100 -0.165 0.000 0.931 266 T CB -0.344 68.434 68.868 -0.149 0.000 1.112 266 T HN 0.742 nan 8.240 nan 0.000 0.589 267 E N 1.753 121.897 120.200 -0.094 0.000 2.384 267 E HA 0.140 4.503 4.350 0.020 0.000 0.266 267 E C -0.507 176.086 176.600 -0.010 0.000 1.012 267 E CA -0.299 56.091 56.400 -0.016 0.000 0.901 267 E CB 0.503 30.241 29.700 0.063 0.000 0.967 267 E HN 0.326 nan 8.360 nan 0.000 0.435 268 K N 5.430 125.832 120.400 0.004 0.000 2.323 268 K HA 0.368 4.700 4.320 0.020 0.000 0.259 268 K C -2.387 174.229 176.600 0.026 0.000 0.947 268 K CA -2.003 54.289 56.287 0.008 0.000 0.819 268 K CB 1.747 34.238 32.500 -0.014 0.000 1.109 268 K HN 0.498 nan 8.250 nan 0.000 0.429 269 P HA 0.201 nan 4.420 nan 0.000 0.279 269 P C -1.033 176.271 177.300 0.008 0.000 1.239 269 P CA -0.550 62.579 63.100 0.048 0.000 0.789 269 P CB 0.713 32.460 31.700 0.079 0.000 0.933 270 K N 3.109 123.495 120.400 -0.023 0.000 2.218 270 K HA 0.491 4.823 4.320 0.020 0.000 0.276 270 K C -2.157 174.382 176.600 -0.103 0.000 1.022 270 K CA -1.237 54.995 56.287 -0.091 0.000 0.946 270 K CB -0.035 32.373 32.500 -0.153 0.000 1.000 270 K HN 0.425 nan 8.250 nan 0.000 0.468 271 P HA 0.276 nan 4.420 nan 0.000 0.312 271 P C -1.516 175.704 177.300 -0.134 0.000 1.499 271 P CA -0.817 62.243 63.100 -0.067 0.000 1.128 271 P CB 0.628 32.315 31.700 -0.021 0.000 1.264 272 W N 1.714 123.001 121.300 -0.021 0.000 2.181 272 W HA 0.156 4.828 4.660 0.020 0.000 0.335 272 W C 1.330 177.800 176.519 -0.083 0.000 1.310 272 W CA 0.195 57.514 57.345 -0.044 0.000 1.226 272 W CB 0.128 29.565 29.460 -0.038 0.000 1.155 272 W HN 0.339 nan 8.180 nan 0.000 0.565 273 N N 1.076 119.857 118.700 0.135 0.000 2.250 273 N HA 0.040 4.792 4.740 0.020 0.000 0.190 273 N C -0.907 174.570 175.510 -0.054 0.000 1.116 273 N CA 0.438 53.496 53.050 0.013 0.000 0.881 273 N CB 0.370 38.855 38.487 -0.004 0.000 1.006 273 N HN 0.473 nan 8.380 nan 0.000 0.491 274 D N -2.113 118.272 120.400 -0.024 0.000 2.552 274 D HA 0.310 4.963 4.640 0.020 0.000 0.239 274 D C 0.123 176.321 176.300 -0.170 0.000 1.139 274 D CA -0.604 53.306 54.000 -0.149 0.000 0.914 274 D CB 1.461 42.231 40.800 -0.050 0.000 1.461 274 D HN -0.239 nan 8.370 nan 0.000 0.462 275 F N 0.087 120.056 119.950 0.032 0.000 2.270 275 F HA 0.222 4.762 4.527 0.020 0.000 0.295 275 F C 1.239 176.999 175.800 -0.067 0.000 1.087 275 F CA 0.472 58.465 58.000 -0.011 0.000 1.365 275 F CB 0.262 39.269 39.000 0.012 0.000 1.056 275 F HN 0.149 nan 8.300 nan 0.000 0.506 276 S N -1.076 114.685 115.700 0.102 0.000 2.615 276 S HA 0.205 4.687 4.470 0.020 0.000 0.269 276 S C -0.054 174.526 174.600 -0.034 0.000 1.161 276 S CA -0.422 57.794 58.200 0.026 0.000 0.817 276 S CB 0.860 64.100 63.200 0.067 0.000 1.131 276 S HN 0.208 nan 8.310 nan 0.000 0.467 277 D N 0.521 120.915 120.400 -0.010 0.000 2.269 277 D HA 0.001 4.653 4.640 0.020 0.000 0.208 277 D C 0.314 176.502 176.300 -0.188 0.000 0.963 277 D CA 1.228 55.183 54.000 -0.075 0.000 0.864 277 D CB -0.446 40.339 40.800 -0.026 0.000 0.936 277 D HN 0.506 nan 8.370 nan 0.000 0.505 278 H N -1.203 117.782 119.070 -0.142 0.000 2.483 278 H HA 0.370 4.938 4.556 0.020 0.000 0.338 278 H C -0.618 174.612 175.328 -0.163 0.000 1.152 278 H CA -0.564 55.407 56.048 -0.127 0.000 1.264 278 H CB 0.702 30.445 29.762 -0.031 0.000 1.510 278 H HN -0.137 nan 8.280 nan 0.000 0.530 279 Y N 1.132 121.527 120.300 0.158 0.000 2.326 279 Y HA 0.282 4.845 4.550 0.020 0.000 0.324 279 Y C -1.615 174.352 175.900 0.112 0.000 1.291 279 Y CA -2.189 55.990 58.100 0.132 0.000 1.348 279 Y CB -0.040 38.474 38.460 0.090 0.000 1.294 279 Y HN 0.587 nan 8.280 nan 0.000 0.525 280 P HA 0.238 nan 4.420 nan 0.000 0.284 280 P C -1.144 176.215 177.300 0.098 0.000 1.253 280 P CA -0.251 62.924 63.100 0.125 0.000 0.800 280 P CB 0.663 32.403 31.700 0.068 0.000 0.961 281 I N 2.412 123.013 120.570 0.051 0.000 2.359 281 I HA 0.315 4.497 4.170 0.020 0.000 0.294 281 I C 0.591 176.705 176.117 -0.005 0.000 0.987 281 I CA -0.772 60.538 61.300 0.017 0.000 1.225 281 I CB 0.809 38.811 38.000 0.004 0.000 1.366 281 I HN 0.275 nan 8.210 nan 0.000 0.466 282 K N 4.191 124.581 120.400 -0.018 0.000 2.182 282 K HA 0.805 5.137 4.320 0.020 0.000 0.262 282 K C -0.867 175.651 176.600 -0.136 0.000 0.957 282 K CA -0.549 55.733 56.287 -0.008 0.000 0.842 282 K CB 1.918 34.472 32.500 0.090 0.000 1.099 282 K HN 0.759 nan 8.250 nan 0.000 0.438 283 A N 3.743 126.492 122.820 -0.119 0.000 2.356 283 A HA 0.668 5.001 4.320 0.020 0.000 0.310 283 A C -1.600 175.895 177.584 -0.150 0.000 1.075 283 A CA -0.643 51.245 52.037 -0.250 0.000 0.746 283 A CB 0.412 19.330 19.000 -0.137 0.000 1.221 283 A HN 0.774 nan 8.150 nan 0.000 0.443 284 Y N -1.181 119.116 120.300 -0.006 0.000 2.670 284 Y HA 0.739 5.301 4.550 0.021 0.000 0.334 284 Y C -0.297 175.599 175.900 -0.005 0.000 1.185 284 Y CA -1.197 56.899 58.100 -0.006 0.000 1.053 284 Y CB 1.192 39.647 38.460 -0.007 0.000 1.298 284 Y HN 0.327 nan 8.280 nan 0.000 0.459 285 S N 1.980 117.843 115.700 0.272 0.000 2.474 285 S HA 0.263 4.745 4.470 0.020 0.000 0.320 285 S C -0.234 174.464 174.600 0.164 0.000 1.067 285 S CA -1.035 57.262 58.200 0.161 0.000 1.127 285 S CB 0.668 63.917 63.200 0.082 0.000 0.971 285 S HN 0.614 nan 8.310 nan 0.000 0.472 286 K N 0.000 120.514 120.400 0.190 0.000 2.780 286 K HA 0.000 4.332 4.320 0.020 0.000 0.191 286 K CA 0.000 56.371 56.287 0.140 0.000 0.838 286 K CB 0.000 32.575 32.500 0.125 0.000 1.064 286 K HN 0.000 nan 8.250 nan 0.000 0.543