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 1dm0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEFTLDFSTA KTYVDSLNVI RSAIGTPLQT ISSGGTSLLM IDXXXXDNLF DATA SEQUENCE AVDVRGIDPE EGRFNNLRLI VERNNLYVTG FVNRTNNVFY RFADFSHVTF DATA SEQUENCE PGTTAVTLSG DSSYTTLQRV AGISRTGMQI NRHSLTTSYL DLMSHSGTSL DATA SEQUENCE TQSVARAMLR FVTVTAEALR FRQIQRGFRT TLDXXXXXSY VMTAEDVDLT DATA SEQUENCE LNWGRLSSVL PDYHGQDSVR VGRISFGSIN AILGSVALIL NcXXXXXXXX DATA SEQUENCE XXXXXXFPSM cPADGRVRGI THNKILWDSS TLGAILM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.580 176.600 -0.034 0.000 0.988 1 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 1 K CB 0.000 32.527 32.500 0.046 0.000 1.064 2 E N -0.083 119.943 120.200 -0.289 0.000 2.343 2 E HA 0.414 4.763 4.350 -0.001 0.000 0.288 2 E C -1.008 175.415 176.600 -0.295 0.000 0.907 2 E CA -0.816 55.526 56.400 -0.096 0.000 0.792 2 E CB 0.796 30.522 29.700 0.043 0.000 1.275 2 E HN -0.151 nan 8.360 nan 0.000 0.402 3 F N 0.789 120.753 119.950 0.023 0.000 2.557 3 F HA 0.674 5.200 4.527 -0.001 0.000 0.336 3 F C 0.477 176.295 175.800 0.029 0.000 1.058 3 F CA -0.790 57.192 58.000 -0.030 0.000 0.988 3 F CB 2.211 41.138 39.000 -0.122 0.000 1.275 3 F HN 0.316 nan 8.300 nan 0.000 0.488 4 T N 1.741 116.430 114.554 0.225 0.000 2.918 4 T HA 0.606 4.955 4.350 -0.001 0.000 0.286 4 T C -1.490 173.279 174.700 0.114 0.000 1.026 4 T CA -0.500 61.694 62.100 0.157 0.000 1.031 4 T CB 1.788 70.724 68.868 0.112 0.000 1.046 4 T HN 0.396 nan 8.240 nan 0.000 0.479 5 L N 2.849 124.151 121.223 0.131 0.000 2.401 5 L HA 0.411 4.750 4.340 -0.001 0.000 0.263 5 L C -1.044 175.894 176.870 0.113 0.000 1.004 5 L CA -0.526 54.331 54.840 0.029 0.000 0.881 5 L CB 1.055 43.160 42.059 0.077 0.000 1.219 5 L HN 0.520 nan 8.230 nan 0.000 0.441 6 D N 3.559 123.990 120.400 0.051 0.000 2.365 6 D HA 0.116 4.755 4.640 -0.001 0.000 0.237 6 D C 0.256 176.669 176.300 0.189 0.000 1.190 6 D CA -0.096 54.001 54.000 0.161 0.000 0.867 6 D CB 0.457 41.318 40.800 0.102 0.000 1.050 6 D HN 0.336 nan 8.370 nan 0.000 0.491 7 F N 2.012 122.095 119.950 0.221 0.000 2.695 7 F HA 0.070 4.597 4.527 -0.001 0.000 0.301 7 F C 2.220 178.095 175.800 0.126 0.000 1.182 7 F CA -0.267 57.871 58.000 0.229 0.000 1.412 7 F CB -0.271 38.852 39.000 0.206 0.000 1.056 7 F HN 0.241 nan 8.300 nan 0.000 0.522 8 S N -0.194 115.652 115.700 0.243 0.000 2.398 8 S HA -0.154 4.315 4.470 -0.001 0.000 0.220 8 S C 1.323 175.986 174.600 0.105 0.000 1.038 8 S CA 1.901 60.190 58.200 0.149 0.000 1.080 8 S CB -0.464 62.801 63.200 0.108 0.000 1.039 8 S HN 0.525 nan 8.310 nan 0.000 0.419 9 T N -1.787 112.819 114.554 0.085 0.000 2.949 9 T HA 0.748 5.097 4.350 -0.001 0.000 0.287 9 T C 0.855 175.581 174.700 0.043 0.000 1.034 9 T CA -0.293 61.833 62.100 0.043 0.000 1.018 9 T CB 1.635 70.522 68.868 0.031 0.000 1.135 9 T HN 0.160 nan 8.240 nan 0.000 0.532 10 A N 0.139 122.953 122.820 -0.010 0.000 2.186 10 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 10 A C 2.147 179.766 177.584 0.058 0.000 1.159 10 A CA 1.812 53.840 52.037 -0.015 0.000 0.680 10 A CB -0.850 18.111 19.000 -0.065 0.000 0.787 10 A HN 0.947 nan 8.150 nan 0.000 0.467 11 K N -0.625 119.803 120.400 0.046 0.000 2.214 11 K HA -0.063 4.256 4.320 -0.001 0.000 0.201 11 K C 1.962 178.584 176.600 0.035 0.000 1.049 11 K CA 1.372 57.679 56.287 0.035 0.000 0.978 11 K CB -0.366 32.144 32.500 0.016 0.000 0.842 11 K HN 0.389 nan 8.250 nan 0.000 0.474 12 T N -0.701 113.883 114.554 0.050 0.000 2.720 12 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 12 T C 1.893 176.610 174.700 0.028 0.000 1.037 12 T CA 1.328 63.453 62.100 0.043 0.000 1.144 12 T CB -0.759 68.151 68.868 0.070 0.000 0.864 12 T HN 0.379 nan 8.240 nan 0.000 0.444 13 Y N 2.157 122.413 120.300 -0.074 0.000 2.070 13 Y HA -0.074 4.476 4.550 -0.001 0.000 0.279 13 Y C 2.508 178.338 175.900 -0.116 0.000 1.134 13 Y CA 1.238 59.253 58.100 -0.141 0.000 1.113 13 Y CB -0.659 37.717 38.460 -0.139 0.000 0.981 13 Y HN 0.025 nan 8.280 nan 0.000 0.487 14 V N 0.825 120.707 119.914 -0.054 0.000 2.490 14 V HA -0.277 3.842 4.120 -0.001 0.000 0.250 14 V C 1.947 177.940 176.094 -0.170 0.000 1.061 14 V CA 2.110 64.320 62.300 -0.150 0.000 1.064 14 V CB -0.728 31.095 31.823 -0.001 0.000 0.670 14 V HN 0.425 nan 8.190 nan 0.000 0.461 15 D N 0.403 120.740 120.400 -0.106 0.000 2.104 15 D HA -0.123 4.517 4.640 -0.001 0.000 0.194 15 D C 2.443 178.672 176.300 -0.119 0.000 0.994 15 D CA 1.850 55.799 54.000 -0.086 0.000 0.830 15 D CB -0.250 40.523 40.800 -0.045 0.000 0.959 15 D HN 0.535 nan 8.370 nan 0.000 0.452 16 S N 0.558 116.165 115.700 -0.155 0.000 2.348 16 S HA -0.113 4.357 4.470 -0.001 0.000 0.221 16 S C 2.314 176.769 174.600 -0.241 0.000 1.033 16 S CA 0.525 58.625 58.200 -0.166 0.000 1.010 16 S CB -0.634 62.469 63.200 -0.162 0.000 0.891 16 S HN 0.232 nan 8.310 nan 0.000 0.442 17 L N 1.933 122.936 121.223 -0.367 0.000 2.043 17 L HA -0.194 4.146 4.340 -0.001 0.000 0.212 17 L C 2.372 179.085 176.870 -0.262 0.000 1.075 17 L CA 1.294 55.911 54.840 -0.370 0.000 0.752 17 L CB -0.753 41.019 42.059 -0.478 0.000 0.891 17 L HN 0.386 nan 8.230 nan 0.000 0.432 18 N N -0.640 117.936 118.700 -0.206 0.000 2.244 18 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 18 N C 1.834 177.254 175.510 -0.150 0.000 1.016 18 N CA 0.980 53.938 53.050 -0.154 0.000 0.866 18 N CB -0.147 38.274 38.487 -0.110 0.000 0.980 18 N HN 0.151 nan 8.380 nan 0.000 0.430 19 V N 2.300 122.128 119.914 -0.144 0.000 2.295 19 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 19 V C 2.281 178.253 176.094 -0.203 0.000 1.049 19 V CA 1.238 63.475 62.300 -0.105 0.000 1.024 19 V CB -0.326 31.477 31.823 -0.034 0.000 0.648 19 V HN 0.236 nan 8.190 nan 0.000 0.447 20 I N -0.203 120.123 120.570 -0.407 0.000 2.226 20 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 20 I C 2.669 178.483 176.117 -0.505 0.000 1.100 20 I CA 1.592 62.414 61.300 -0.795 0.000 1.374 20 I CB -0.632 36.882 38.000 -0.810 0.000 1.057 20 I HN 0.319 nan 8.210 nan 0.000 0.413 21 R N 0.962 121.278 120.500 -0.306 0.000 2.062 21 R HA -0.050 4.289 4.340 -0.001 0.000 0.229 21 R C 2.470 178.680 176.300 -0.150 0.000 1.128 21 R CA 1.598 57.578 56.100 -0.200 0.000 0.960 21 R CB -0.625 29.582 30.300 -0.154 0.000 0.855 21 R HN 0.247 nan 8.270 nan 0.000 0.432 22 S N 1.435 117.054 115.700 -0.135 0.000 2.383 22 S HA -0.139 4.331 4.470 -0.001 0.000 0.229 22 S C 2.167 176.724 174.600 -0.071 0.000 1.030 22 S CA 1.287 59.436 58.200 -0.085 0.000 1.002 22 S CB -0.187 62.973 63.200 -0.067 0.000 0.829 22 S HN 0.491 nan 8.310 nan 0.000 0.467 23 A N 1.532 124.290 122.820 -0.102 0.000 1.930 23 A HA 0.135 4.455 4.320 -0.001 0.000 0.215 23 A C 1.950 179.504 177.584 -0.051 0.000 1.176 23 A CA 1.076 53.088 52.037 -0.041 0.000 0.632 23 A CB -0.507 18.536 19.000 0.072 0.000 0.819 23 A HN 0.648 nan 8.150 nan 0.000 0.445 24 I N -4.350 116.143 120.570 -0.128 0.000 3.976 24 I HA 0.556 4.725 4.170 -0.001 0.000 0.337 24 I C 0.630 176.729 176.117 -0.030 0.000 1.359 24 I CA 0.188 61.447 61.300 -0.069 0.000 1.098 24 I CB 0.531 38.476 38.000 -0.092 0.000 1.027 24 I HN 0.109 nan 8.210 nan 0.000 0.394 25 G N 0.715 109.492 108.800 -0.039 0.000 2.759 25 G HA2 0.534 4.494 3.960 -0.001 0.000 0.297 25 G HA3 0.534 4.494 3.960 -0.001 0.000 0.297 25 G C -0.883 174.004 174.900 -0.022 0.000 1.434 25 G CA -0.186 44.902 45.100 -0.020 0.000 0.980 25 G HN 0.147 nan 8.290 nan 0.000 0.531 26 T N 0.459 115.007 114.554 -0.012 0.000 2.925 26 T HA 0.817 5.166 4.350 -0.001 0.000 0.285 26 T C -2.205 172.488 174.700 -0.011 0.000 1.021 26 T CA -1.867 60.226 62.100 -0.011 0.000 1.042 26 T CB 2.748 71.613 68.868 -0.004 0.000 1.037 26 T HN 0.443 nan 8.240 nan 0.000 0.481 27 P HA 0.329 nan 4.420 nan 0.000 0.275 27 P C -0.927 176.369 177.300 -0.006 0.000 1.270 27 P CA -0.623 62.468 63.100 -0.014 0.000 0.791 27 P CB 0.732 32.423 31.700 -0.015 0.000 1.089 28 L N 0.809 122.029 121.223 -0.005 0.000 2.457 28 L HA 0.267 4.607 4.340 -0.001 0.000 0.266 28 L C 1.677 178.551 176.870 0.007 0.000 0.979 28 L CA -0.353 54.491 54.840 0.007 0.000 0.857 28 L CB 1.793 43.859 42.059 0.012 0.000 1.213 28 L HN 0.453 nan 8.230 nan 0.000 0.418 29 Q N 1.017 120.823 119.800 0.010 0.000 2.437 29 Q HA -0.104 4.235 4.340 -0.001 0.000 0.210 29 Q C 0.816 176.826 176.000 0.017 0.000 0.972 29 Q CA 1.581 57.388 55.803 0.008 0.000 0.903 29 Q CB 0.345 29.087 28.738 0.006 0.000 0.967 29 Q HN 0.811 nan 8.270 nan 0.000 0.486 30 T N 0.660 115.235 114.554 0.035 0.000 2.788 30 T HA -0.042 4.307 4.350 -0.001 0.000 0.268 30 T C 0.554 175.316 174.700 0.103 0.000 1.044 30 T CA 0.829 62.967 62.100 0.062 0.000 1.139 30 T CB 0.062 68.992 68.868 0.102 0.000 0.867 30 T HN 0.175 nan 8.240 nan 0.000 0.454 31 I N 1.393 121.998 120.570 0.058 0.000 2.412 31 I HA 0.432 4.601 4.170 -0.001 0.000 0.279 31 I C -0.203 175.890 176.117 -0.040 0.000 1.063 31 I CA 0.025 61.321 61.300 -0.007 0.000 1.193 31 I CB 1.198 39.143 38.000 -0.092 0.000 1.370 31 I HN -0.067 nan 8.210 nan 0.000 0.479 32 S N 3.099 118.783 115.700 -0.026 0.000 2.546 32 S HA 0.790 5.260 4.470 -0.001 0.000 0.272 32 S C -1.152 173.430 174.600 -0.030 0.000 1.140 32 S CA -0.431 57.749 58.200 -0.033 0.000 0.920 32 S CB 1.557 64.747 63.200 -0.017 0.000 1.083 32 S HN 0.379 nan 8.310 nan 0.000 0.476 33 S N 1.759 117.436 115.700 -0.038 0.000 2.543 33 S HA 0.591 5.060 4.470 -0.001 0.000 0.273 33 S C 0.311 174.893 174.600 -0.029 0.000 1.152 33 S CA 0.374 58.556 58.200 -0.030 0.000 0.910 33 S CB 1.058 64.237 63.200 -0.035 0.000 1.105 33 S HN 2.026 nan 8.310 nan 0.000 0.465 34 G N 2.140 110.927 108.800 -0.021 0.000 2.203 34 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.263 34 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.263 34 G C 1.286 176.173 174.900 -0.021 0.000 1.012 34 G CA 0.963 46.051 45.100 -0.019 0.000 0.749 34 G HN 2.215 nan 8.290 nan 0.000 0.512 35 G N -2.477 106.310 108.800 -0.021 0.000 2.153 35 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.252 35 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.252 35 G C 0.315 175.199 174.900 -0.027 0.000 0.994 35 G CA 1.073 46.161 45.100 -0.021 0.000 0.698 35 G HN 1.589 nan 8.290 nan 0.000 0.521 36 T N 0.334 114.868 114.554 -0.032 0.000 2.888 36 T HA 0.719 5.069 4.350 -0.001 0.000 0.284 36 T C -0.017 174.657 174.700 -0.043 0.000 1.017 36 T CA 0.179 62.256 62.100 -0.039 0.000 1.022 36 T CB 1.833 70.675 68.868 -0.043 0.000 1.013 36 T HN 0.270 nan 8.240 nan 0.000 0.465 37 S N 1.327 117.001 115.700 -0.044 0.000 2.599 37 S HA 0.626 5.095 4.470 -0.001 0.000 0.287 37 S C -1.159 173.411 174.600 -0.050 0.000 1.105 37 S CA -0.696 57.478 58.200 -0.043 0.000 0.899 37 S CB 1.608 64.790 63.200 -0.031 0.000 1.100 37 S HN 0.580 nan 8.310 nan 0.000 0.482 38 L N 2.602 123.793 121.223 -0.053 0.000 2.349 38 L HA 0.529 4.868 4.340 -0.001 0.000 0.275 38 L C -1.267 175.584 176.870 -0.031 0.000 1.115 38 L CA 0.134 54.944 54.840 -0.051 0.000 0.820 38 L CB 0.094 42.116 42.059 -0.061 0.000 1.135 38 L HN 0.546 nan 8.230 nan 0.000 0.445 39 L N 5.792 126.999 121.223 -0.027 0.000 2.317 39 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 39 L C -0.187 176.678 176.870 -0.008 0.000 1.024 39 L CA -0.483 54.344 54.840 -0.021 0.000 0.810 39 L CB 1.688 43.728 42.059 -0.032 0.000 1.240 39 L HN 0.699 nan 8.230 nan 0.000 0.427 40 M N 3.604 123.201 119.600 -0.006 0.000 2.336 40 M HA 0.532 5.011 4.480 -0.001 0.000 0.342 40 M C -0.680 175.621 176.300 0.002 0.000 1.128 40 M CA -0.417 54.881 55.300 -0.004 0.000 1.016 40 M CB 1.502 34.096 32.600 -0.010 0.000 1.665 40 M HN 0.443 nan 8.290 nan 0.000 0.445 41 I N 3.330 123.907 120.570 0.012 0.000 2.945 41 I HA 0.263 4.433 4.170 -0.001 0.000 0.292 41 I C -0.378 175.749 176.117 0.016 0.000 1.093 41 I CA -0.083 61.233 61.300 0.025 0.000 1.336 41 I CB 0.770 38.806 38.000 0.060 0.000 1.435 41 I HN 0.783 nan 8.210 nan 0.000 0.593 48 N N -0.618 118.140 118.700 0.097 0.000 3.382 48 N HA 0.368 5.108 4.740 -0.001 0.000 0.299 48 N C -1.896 173.654 175.510 0.066 0.000 1.346 48 N CA -0.533 52.589 53.050 0.121 0.000 0.811 48 N CB 0.040 38.616 38.487 0.148 0.000 1.697 48 N HN 0.352 nan 8.380 nan 0.000 0.394 49 L N -1.360 119.939 121.223 0.127 0.000 2.277 49 L HA 0.930 5.270 4.340 -0.001 0.000 0.254 49 L C -1.139 175.855 176.870 0.207 0.000 1.044 49 L CA -1.023 53.835 54.840 0.030 0.000 0.842 49 L CB 1.545 43.625 42.059 0.036 0.000 1.422 49 L HN 0.756 nan 8.230 nan 0.000 0.422 50 F N -1.070 118.903 119.950 0.039 0.000 2.725 50 F HA 0.869 5.396 4.527 -0.001 0.000 0.309 50 F C -1.091 174.669 175.800 -0.067 0.000 1.132 50 F CA -1.313 56.751 58.000 0.105 0.000 0.957 50 F CB 0.624 39.752 39.000 0.212 0.000 1.286 50 F HN 0.555 nan 8.300 nan 0.000 0.440 51 A N 1.414 124.406 122.820 0.286 0.000 2.282 51 A HA 0.861 5.181 4.320 -0.001 0.000 0.319 51 A C -1.356 176.444 177.584 0.360 0.000 1.121 51 A CA -0.843 51.227 52.037 0.055 0.000 0.836 51 A CB 1.444 20.451 19.000 0.011 0.000 1.146 51 A HN 1.072 nan 8.150 nan 0.000 0.494 52 V N 2.179 122.226 119.914 0.223 0.000 2.482 52 V HA 0.251 4.370 4.120 -0.001 0.000 0.295 52 V C -1.157 175.052 176.094 0.192 0.000 1.026 52 V CA -0.753 61.724 62.300 0.296 0.000 0.856 52 V CB 1.761 33.767 31.823 0.304 0.000 1.001 52 V HN 0.908 nan 8.190 nan 0.000 0.424 53 D N 4.144 124.658 120.400 0.191 0.000 2.347 53 D HA 0.267 4.907 4.640 -0.001 0.000 0.235 53 D C -0.034 176.400 176.300 0.224 0.000 1.149 53 D CA -0.032 54.072 54.000 0.173 0.000 0.850 53 D CB 2.289 43.174 40.800 0.143 0.000 1.061 53 D HN 0.221 nan 8.370 nan 0.000 0.487 54 V N 3.960 124.025 119.914 0.251 0.000 2.637 54 V HA 0.219 4.339 4.120 -0.001 0.000 0.296 54 V C 0.729 177.020 176.094 0.328 0.000 1.046 54 V CA 0.244 62.772 62.300 0.381 0.000 1.066 54 V CB 0.747 32.750 31.823 0.299 0.000 0.968 54 V HN 0.456 nan 8.190 nan 0.000 0.483 55 R N 2.489 123.236 120.500 0.412 0.000 2.647 55 R HA 0.479 4.819 4.340 -0.001 0.000 0.260 55 R C 0.089 176.590 176.300 0.334 0.000 1.154 55 R CA 0.285 56.560 56.100 0.291 0.000 1.029 55 R CB 1.624 32.060 30.300 0.227 0.000 1.262 55 R HN 1.021 nan 8.270 nan 0.000 0.437 56 G N 3.137 112.075 108.800 0.230 0.000 2.151 56 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.156 56 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.156 56 G C 0.372 175.385 174.900 0.189 0.000 1.017 56 G CA 0.008 45.238 45.100 0.217 0.000 0.686 56 G HN 0.530 nan 8.290 nan 0.000 0.503 57 I N 0.248 120.880 120.570 0.103 0.000 2.830 57 I HA 0.143 4.312 4.170 -0.001 0.000 0.263 57 I C 0.969 177.128 176.117 0.070 0.000 1.230 57 I CA 1.369 62.675 61.300 0.009 0.000 1.480 57 I CB 0.372 38.267 38.000 -0.175 0.000 1.095 57 I HN 0.213 nan 8.210 nan 0.000 0.455 58 D N -0.381 120.101 120.400 0.137 0.000 2.527 58 D HA 0.128 4.767 4.640 -0.001 0.000 0.242 58 D C -1.968 174.385 176.300 0.088 0.000 1.285 58 D CA -1.474 52.602 54.000 0.126 0.000 0.886 58 D CB 1.002 41.914 40.800 0.186 0.000 1.402 58 D HN -0.125 nan 8.370 nan 0.000 0.528 59 P HA -0.154 nan 4.420 nan 0.000 0.217 59 P C 1.287 178.610 177.300 0.038 0.000 1.148 59 P CA 0.865 64.001 63.100 0.061 0.000 0.828 59 P CB 0.648 32.386 31.700 0.063 0.000 0.783 60 E N -0.233 119.987 120.200 0.033 0.000 2.012 60 E HA -0.231 4.118 4.350 -0.001 0.000 0.197 60 E C 1.860 178.463 176.600 0.004 0.000 1.007 60 E CA 1.336 57.747 56.400 0.018 0.000 0.816 60 E CB -0.099 29.613 29.700 0.019 0.000 0.762 60 E HN 0.057 nan 8.360 nan 0.000 0.451 61 E N -0.684 119.513 120.200 -0.006 0.000 2.001 61 E HA -0.078 4.271 4.350 -0.001 0.000 0.195 61 E C 1.237 177.806 176.600 -0.052 0.000 1.002 61 E CA 1.386 57.759 56.400 -0.045 0.000 0.819 61 E CB -0.559 29.084 29.700 -0.094 0.000 0.769 61 E HN 0.503 nan 8.360 nan 0.000 0.454 62 G N 0.111 108.882 108.800 -0.048 0.000 2.165 62 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.226 62 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.226 62 G C 0.781 175.628 174.900 -0.089 0.000 1.035 62 G CA 0.538 45.618 45.100 -0.033 0.000 0.744 62 G HN 0.065 nan 8.290 nan 0.000 0.501 63 R N -0.771 119.593 120.500 -0.226 0.000 2.128 63 R HA 0.181 4.521 4.340 -0.001 0.000 0.211 63 R C 0.842 176.940 176.300 -0.337 0.000 1.067 63 R CA 0.442 56.325 56.100 -0.361 0.000 1.010 63 R CB -0.155 29.780 30.300 -0.607 0.000 0.922 63 R HN 0.419 nan 8.270 nan 0.000 0.457 64 F N 2.274 122.121 119.950 -0.172 0.000 2.659 64 F HA 0.236 4.763 4.527 -0.001 0.000 0.360 64 F C 1.013 176.671 175.800 -0.236 0.000 1.218 64 F CA -0.132 57.606 58.000 -0.437 0.000 1.317 64 F CB -0.590 37.843 39.000 -0.945 0.000 1.697 64 F HN -0.024 nan 8.300 nan 0.000 0.637 65 N N 0.588 119.402 118.700 0.190 0.000 2.184 65 N HA 0.032 4.771 4.740 -0.001 0.000 0.206 65 N C 0.292 175.962 175.510 0.267 0.000 1.151 65 N CA 0.003 53.180 53.050 0.211 0.000 0.878 65 N CB 0.289 38.852 38.487 0.125 0.000 1.014 65 N HN 0.377 nan 8.380 nan 0.000 0.512 66 N N 1.521 120.435 118.700 0.357 0.000 2.455 66 N HA 0.059 4.798 4.740 -0.001 0.000 0.258 66 N C -0.639 174.970 175.510 0.165 0.000 1.158 66 N CA 0.023 53.208 53.050 0.226 0.000 0.893 66 N CB 0.730 39.317 38.487 0.168 0.000 1.173 66 N HN 0.157 nan 8.380 nan 0.000 0.503 67 L N 0.833 122.183 121.223 0.211 0.000 2.317 67 L HA 0.471 4.810 4.340 -0.001 0.000 0.281 67 L C -0.296 176.623 176.870 0.081 0.000 1.024 67 L CA -0.565 54.317 54.840 0.070 0.000 0.810 67 L CB 1.221 43.277 42.059 -0.005 0.000 1.240 67 L HN 0.096 nan 8.230 nan 0.000 0.427 68 R N 5.121 125.654 120.500 0.054 0.000 2.508 68 R HA 0.590 4.929 4.340 -0.001 0.000 0.283 68 R C -2.210 174.103 176.300 0.021 0.000 1.120 68 R CA -0.576 55.554 56.100 0.050 0.000 0.958 68 R CB 1.013 31.346 30.300 0.054 0.000 1.215 68 R HN 0.729 nan 8.270 nan 0.000 0.427 69 L N 5.249 126.475 121.223 0.005 0.000 2.282 69 L HA 0.482 4.821 4.340 -0.001 0.000 0.288 69 L C -0.070 176.726 176.870 -0.124 0.000 1.033 69 L CA -1.098 53.739 54.840 -0.004 0.000 0.807 69 L CB 1.555 43.630 42.059 0.026 0.000 1.209 69 L HN 0.475 nan 8.230 nan 0.000 0.423 70 I N 4.315 124.762 120.570 -0.205 0.000 2.352 70 I HA 0.272 4.442 4.170 -0.001 0.000 0.290 70 I C 0.207 176.094 176.117 -0.384 0.000 1.036 70 I CA -0.191 60.831 61.300 -0.464 0.000 1.336 70 I CB 1.129 38.744 38.000 -0.641 0.000 1.407 70 I HN 0.208 nan 8.210 nan 0.000 0.497 71 V N 5.804 125.356 119.914 -0.603 0.000 2.715 71 V HA 0.370 4.490 4.120 -0.001 0.000 0.310 71 V C 0.239 175.884 176.094 -0.748 0.000 1.054 71 V CA -0.886 61.010 62.300 -0.674 0.000 0.928 71 V CB 2.570 33.961 31.823 -0.720 0.000 1.007 71 V HN 0.648 nan 8.190 nan 0.000 0.437 72 E N 3.115 123.017 120.200 -0.497 0.000 2.115 72 E HA 0.243 4.592 4.350 -0.001 0.000 0.282 72 E C 0.907 177.355 176.600 -0.253 0.000 0.987 72 E CA -0.440 55.688 56.400 -0.454 0.000 0.797 72 E CB 1.374 30.677 29.700 -0.662 0.000 1.086 72 E HN 0.668 nan 8.360 nan 0.000 0.397 73 R N 4.824 125.269 120.500 -0.091 0.000 2.115 73 R HA -0.243 4.097 4.340 -0.001 0.000 0.239 73 R C 1.175 177.514 176.300 0.065 0.000 1.133 73 R CA 2.597 58.762 56.100 0.109 0.000 0.935 73 R CB -0.126 30.297 30.300 0.205 0.000 0.853 73 R HN 0.437 nan 8.270 nan 0.000 0.433 74 N N 0.230 118.946 118.700 0.027 0.000 2.120 74 N HA -0.134 4.605 4.740 -0.001 0.000 0.188 74 N C 0.818 176.359 175.510 0.051 0.000 1.024 74 N CA 1.729 54.807 53.050 0.047 0.000 0.852 74 N CB -0.304 38.217 38.487 0.057 0.000 1.003 74 N HN 0.465 nan 8.380 nan 0.000 0.424 75 N N 0.326 119.034 118.700 0.013 0.000 2.205 75 N HA 0.188 4.928 4.740 -0.001 0.000 0.201 75 N C -0.146 175.335 175.510 -0.049 0.000 1.128 75 N CA -0.030 52.994 53.050 -0.043 0.000 0.867 75 N CB 1.247 39.528 38.487 -0.343 0.000 0.996 75 N HN 0.091 nan 8.380 nan 0.000 0.503 76 L N 0.916 122.108 121.223 -0.051 0.000 3.717 76 L HA -0.253 4.086 4.340 -0.001 0.000 0.411 76 L C -0.847 175.951 176.870 -0.119 0.000 1.233 76 L CA 0.416 55.192 54.840 -0.106 0.000 0.917 76 L CB -2.222 39.742 42.059 -0.158 0.000 1.902 76 L HN 0.178 nan 8.230 nan 0.000 0.894 77 Y N -0.381 119.856 120.300 -0.105 0.000 2.425 77 Y HA 0.234 4.783 4.550 -0.001 0.000 0.331 77 Y C 0.898 176.692 175.900 -0.177 0.000 1.157 77 Y CA 0.006 58.059 58.100 -0.080 0.000 1.372 77 Y CB 0.946 39.377 38.460 -0.048 0.000 1.253 77 Y HN -0.130 nan 8.280 nan 0.000 0.536 78 V N 4.558 124.527 119.914 0.092 0.000 2.258 78 V HA -0.005 4.114 4.120 -0.001 0.000 0.258 78 V C 1.009 177.160 176.094 0.096 0.000 1.121 78 V CA 0.144 62.475 62.300 0.052 0.000 0.942 78 V CB -0.198 31.704 31.823 0.131 0.000 1.170 78 V HN 1.055 nan 8.190 nan 0.000 0.487 79 T N 0.499 114.928 114.554 -0.208 0.000 2.969 79 T HA 0.155 4.504 4.350 -0.001 0.000 0.271 79 T C 0.941 175.642 174.700 0.002 0.000 1.127 79 T CA 0.937 62.777 62.100 -0.435 0.000 1.102 79 T CB -0.017 68.518 68.868 -0.555 0.000 0.855 79 T HN 1.160 nan 8.240 nan 0.000 0.536 80 G N 0.895 109.721 108.800 0.043 0.000 2.362 80 G HA2 0.380 4.339 3.960 -0.001 0.000 0.288 80 G HA3 0.380 4.339 3.960 -0.001 0.000 0.288 80 G C -1.604 173.384 174.900 0.148 0.000 1.305 80 G CA -0.718 44.290 45.100 -0.152 0.000 0.910 80 G HN 0.701 nan 8.290 nan 0.000 0.518 81 F N -0.462 119.470 119.950 -0.030 0.000 2.507 81 F HA 0.826 5.353 4.527 -0.001 0.000 0.325 81 F C -0.233 175.695 175.800 0.213 0.000 1.116 81 F CA -1.539 56.487 58.000 0.045 0.000 0.930 81 F CB 1.751 40.699 39.000 -0.087 0.000 1.146 81 F HN 0.385 nan 8.300 nan 0.000 0.447 82 V N 2.944 123.001 119.914 0.239 0.000 2.686 82 V HA 0.241 4.360 4.120 -0.001 0.000 0.295 82 V C -0.174 176.046 176.094 0.211 0.000 1.057 82 V CA -0.624 61.777 62.300 0.169 0.000 1.012 82 V CB 1.427 33.267 31.823 0.029 0.000 1.006 82 V HN 0.853 nan 8.190 nan 0.000 0.477 83 N N 3.607 122.423 118.700 0.193 0.000 3.044 83 N HA 0.185 4.924 4.740 -0.001 0.000 0.254 83 N C 1.252 176.836 175.510 0.123 0.000 1.253 83 N CA -0.480 52.684 53.050 0.192 0.000 0.944 83 N CB 0.330 38.979 38.487 0.270 0.000 1.217 83 N HN 0.472 nan 8.380 nan 0.000 0.498 84 R N -0.045 120.519 120.500 0.107 0.000 2.343 84 R HA -0.158 4.182 4.340 -0.001 0.000 0.264 84 R C 0.987 177.336 176.300 0.082 0.000 1.212 84 R CA 1.264 57.419 56.100 0.091 0.000 1.037 84 R CB -0.816 29.542 30.300 0.098 0.000 0.874 84 R HN 0.398 nan 8.270 nan 0.000 0.489 85 T N 1.250 115.856 114.554 0.086 0.000 2.857 85 T HA -0.065 4.285 4.350 -0.001 0.000 0.266 85 T C 1.235 175.972 174.700 0.062 0.000 1.048 85 T CA 1.579 63.724 62.100 0.074 0.000 1.139 85 T CB -0.072 68.842 68.868 0.077 0.000 0.874 85 T HN 0.494 nan 8.240 nan 0.000 0.455 86 N N -0.343 118.397 118.700 0.067 0.000 2.159 86 N HA 0.126 4.865 4.740 -0.001 0.000 0.217 86 N C -0.018 175.514 175.510 0.037 0.000 1.223 86 N CA -0.008 53.072 53.050 0.050 0.000 0.896 86 N CB -0.644 37.877 38.487 0.056 0.000 1.064 86 N HN 0.158 nan 8.380 nan 0.000 0.518 87 N N -0.944 117.786 118.700 0.049 0.000 2.725 87 N HA -0.147 4.593 4.740 -0.001 0.000 0.249 87 N C -1.411 174.105 175.510 0.010 0.000 1.103 87 N CA 0.889 53.963 53.050 0.039 0.000 0.707 87 N CB -1.304 37.200 38.487 0.029 0.000 1.043 87 N HN 0.181 nan 8.380 nan 0.000 0.553 88 V N 1.121 121.026 119.914 -0.015 0.000 2.407 88 V HA 0.383 4.503 4.120 -0.001 0.000 0.278 88 V C 0.141 176.120 176.094 -0.193 0.000 1.037 88 V CA -0.662 61.537 62.300 -0.169 0.000 0.900 88 V CB 0.858 32.481 31.823 -0.332 0.000 0.983 88 V HN 0.170 nan 8.190 nan 0.000 0.459 89 F N 6.528 126.248 119.950 -0.383 0.000 2.405 89 F HA 0.548 5.074 4.527 -0.001 0.000 0.355 89 F C -0.714 174.750 175.800 -0.560 0.000 1.121 89 F CA -1.765 56.034 58.000 -0.335 0.000 1.112 89 F CB 0.482 39.377 39.000 -0.176 0.000 1.126 89 F HN 0.435 nan 8.300 nan 0.000 0.481 90 Y N 6.366 126.273 120.300 -0.655 0.000 2.434 90 Y HA 0.381 4.930 4.550 -0.001 0.000 0.341 90 Y C 0.435 175.703 175.900 -1.053 0.000 0.965 90 Y CA -0.661 56.919 58.100 -0.867 0.000 1.205 90 Y CB 0.601 38.419 38.460 -1.070 0.000 1.121 90 Y HN 0.508 nan 8.280 nan 0.000 0.507 91 R N 1.665 121.614 120.500 -0.917 0.000 2.536 91 R HA 0.507 4.846 4.340 -0.001 0.000 0.279 91 R C -1.167 174.910 176.300 -0.371 0.000 1.001 91 R CA -0.718 54.903 56.100 -0.798 0.000 1.027 91 R CB 0.806 30.609 30.300 -0.829 0.000 1.096 91 R HN 0.307 nan 8.270 nan 0.000 0.502 92 F N 0.749 120.703 119.950 0.008 0.000 2.506 92 F HA 0.145 4.672 4.527 -0.001 0.000 0.351 92 F C 1.722 177.512 175.800 -0.016 0.000 1.136 92 F CA 0.434 58.471 58.000 0.062 0.000 1.298 92 F CB 0.712 39.827 39.000 0.192 0.000 1.145 92 F HN 0.854 nan 8.300 nan 0.000 0.593 93 A N 1.369 124.284 122.820 0.159 0.000 2.139 93 A HA -0.195 4.125 4.320 -0.001 0.000 0.221 93 A C 1.574 179.076 177.584 -0.137 0.000 1.159 93 A CA 1.750 53.779 52.037 -0.015 0.000 0.662 93 A CB -0.912 18.076 19.000 -0.019 0.000 0.796 93 A HN 0.755 nan 8.150 nan 0.000 0.463 94 D N -1.894 118.367 120.400 -0.233 0.000 2.340 94 D HA 0.075 4.714 4.640 -0.001 0.000 0.220 94 D C -0.071 175.725 176.300 -0.840 0.000 1.039 94 D CA 0.078 53.743 54.000 -0.558 0.000 0.866 94 D CB -0.300 40.066 40.800 -0.722 0.000 0.913 94 D HN 0.453 nan 8.370 nan 0.000 0.523 95 F N 0.591 120.486 119.950 -0.092 0.000 2.881 95 F HA 0.264 4.791 4.527 -0.001 0.000 0.343 95 F C 1.706 177.406 175.800 -0.167 0.000 1.233 95 F CA -0.677 57.258 58.000 -0.109 0.000 1.262 95 F CB 0.692 39.708 39.000 0.026 0.000 0.980 95 F HN -0.217 nan 8.300 nan 0.000 0.506 96 S N -0.542 115.030 115.700 -0.213 0.000 2.584 96 S HA -0.131 4.339 4.470 -0.001 0.000 0.240 96 S C 1.176 175.566 174.600 -0.351 0.000 0.975 96 S CA 1.337 59.334 58.200 -0.338 0.000 0.949 96 S CB -0.515 62.389 63.200 -0.493 0.000 0.761 96 S HN 0.624 nan 8.310 nan 0.000 0.536 97 H N -1.544 117.528 119.070 0.003 0.000 3.233 97 H HA 0.368 4.924 4.556 -0.001 0.000 0.263 97 H C -0.068 175.296 175.328 0.060 0.000 1.168 97 H CA -0.515 55.538 56.048 0.007 0.000 1.159 97 H CB 0.778 30.520 29.762 -0.033 0.000 1.593 97 H HN 0.120 nan 8.280 nan 0.000 0.580 98 V N 1.290 121.328 119.914 0.207 0.000 2.881 98 V HA 0.203 4.323 4.120 -0.001 0.000 0.303 98 V C 0.540 176.840 176.094 0.345 0.000 1.070 98 V CA 0.436 62.909 62.300 0.289 0.000 1.074 98 V CB 1.698 33.759 31.823 0.396 0.000 1.012 98 V HN 0.281 nan 8.190 nan 0.000 0.482 99 T N 3.479 118.235 114.554 0.338 0.000 2.894 99 T HA 0.520 4.869 4.350 -0.001 0.000 0.309 99 T C -1.729 173.114 174.700 0.238 0.000 1.208 99 T CA -0.269 62.016 62.100 0.310 0.000 1.016 99 T CB 1.357 70.336 68.868 0.184 0.000 1.192 99 T HN 0.367 nan 8.240 nan 0.000 0.491 100 F N 3.707 123.597 119.950 -0.101 0.000 2.518 100 F HA 0.568 5.094 4.527 -0.001 0.000 0.323 100 F C -2.358 173.368 175.800 -0.124 0.000 1.129 100 F CA -2.301 55.570 58.000 -0.214 0.000 0.920 100 F CB 1.572 40.258 39.000 -0.524 0.000 1.160 100 F HN 0.275 nan 8.300 nan 0.000 0.440 101 P HA 0.173 nan 4.420 nan 0.000 0.263 101 P C 0.303 177.395 177.300 -0.346 0.000 1.175 101 P CA 1.535 64.366 63.100 -0.449 0.000 0.761 101 P CB 0.455 31.832 31.700 -0.538 0.000 0.794 102 G N 1.231 109.929 108.800 -0.169 0.000 2.147 102 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.244 102 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.244 102 G C 0.123 175.003 174.900 -0.033 0.000 1.005 102 G CA 0.287 45.333 45.100 -0.090 0.000 0.713 102 G HN 0.898 nan 8.290 nan 0.000 0.515 103 T N -2.876 111.667 114.554 -0.018 0.000 2.868 103 T HA 0.770 5.119 4.350 -0.001 0.000 0.306 103 T C -0.069 174.647 174.700 0.026 0.000 1.224 103 T CA 0.420 62.533 62.100 0.022 0.000 1.012 103 T CB 2.135 71.042 68.868 0.065 0.000 1.221 103 T HN 1.448 nan 8.240 nan 0.000 0.499 104 T N -0.566 113.993 114.554 0.009 0.000 2.902 104 T HA 0.773 5.123 4.350 -0.001 0.000 0.280 104 T C 0.127 174.820 174.700 -0.011 0.000 0.992 104 T CA -0.482 61.611 62.100 -0.012 0.000 1.015 104 T CB 0.940 69.781 68.868 -0.045 0.000 1.044 104 T HN 1.313 nan 8.240 nan 0.000 0.520 105 A N 1.119 123.915 122.820 -0.041 0.000 2.355 105 A HA 0.776 5.095 4.320 -0.001 0.000 0.324 105 A C -0.911 176.538 177.584 -0.225 0.000 1.117 105 A CA -0.803 51.171 52.037 -0.106 0.000 0.785 105 A CB 1.715 20.705 19.000 -0.016 0.000 1.254 105 A HN 0.928 nan 8.150 nan 0.000 0.453 106 V N 1.516 121.210 119.914 -0.367 0.000 2.655 106 V HA 0.366 4.486 4.120 -0.001 0.000 0.301 106 V C -0.256 175.692 176.094 -0.243 0.000 1.082 106 V CA -0.383 61.743 62.300 -0.289 0.000 0.899 106 V CB 2.252 33.834 31.823 -0.402 0.000 1.014 106 V HN 0.968 nan 8.190 nan 0.000 0.429 107 T N 6.661 121.131 114.554 -0.140 0.000 2.749 107 T HA 0.502 4.851 4.350 -0.001 0.000 0.295 107 T C 0.081 174.761 174.700 -0.032 0.000 0.936 107 T CA -0.073 61.956 62.100 -0.117 0.000 1.060 107 T CB 0.320 69.122 68.868 -0.110 0.000 0.904 107 T HN 0.334 nan 8.240 nan 0.000 0.500 108 L N 2.786 123.992 121.223 -0.030 0.000 2.436 108 L HA 0.184 4.524 4.340 -0.001 0.000 0.265 108 L C 1.960 178.860 176.870 0.050 0.000 1.168 108 L CA -0.382 54.480 54.840 0.036 0.000 0.815 108 L CB 0.913 42.977 42.059 0.009 0.000 1.109 108 L HN 0.778 nan 8.230 nan 0.000 0.462 109 S N 0.195 115.935 115.700 0.066 0.000 2.515 109 S HA 0.029 4.499 4.470 -0.001 0.000 0.231 109 S C 0.637 175.270 174.600 0.054 0.000 0.987 109 S CA 0.235 58.465 58.200 0.050 0.000 0.936 109 S CB -0.151 63.080 63.200 0.052 0.000 0.766 109 S HN 0.767 nan 8.310 nan 0.000 0.528 110 G N 1.135 109.993 108.800 0.097 0.000 2.498 110 G HA2 0.552 4.512 3.960 -0.001 0.000 0.312 110 G HA3 0.552 4.512 3.960 -0.001 0.000 0.312 110 G C -1.112 173.867 174.900 0.132 0.000 1.230 110 G CA -0.650 44.504 45.100 0.089 0.000 0.968 110 G HN 0.340 nan 8.290 nan 0.000 0.481 111 D N -1.307 119.101 120.400 0.014 0.000 2.506 111 D HA 0.203 4.843 4.640 -0.001 0.000 0.272 111 D C 1.400 177.502 176.300 -0.330 0.000 1.214 111 D CA 0.071 54.037 54.000 -0.057 0.000 1.067 111 D CB 1.158 41.886 40.800 -0.121 0.000 1.117 111 D HN 0.372 nan 8.370 nan 0.000 0.578 112 S N -1.496 113.891 115.700 -0.521 0.000 2.558 112 S HA 0.007 4.476 4.470 -0.001 0.000 0.217 112 S C 1.022 175.299 174.600 -0.539 0.000 0.975 112 S CA 0.051 57.649 58.200 -1.005 0.000 0.912 112 S CB -0.745 62.127 63.200 -0.548 0.000 0.776 112 S HN 0.655 nan 8.310 nan 0.000 0.526 113 S N 0.781 116.308 115.700 -0.287 0.000 2.550 113 S HA 0.052 4.522 4.470 -0.001 0.000 0.285 113 S C 0.631 175.151 174.600 -0.135 0.000 1.326 113 S CA -0.253 57.847 58.200 -0.166 0.000 1.037 113 S CB -0.151 63.012 63.200 -0.061 0.000 0.838 113 S HN 0.326 nan 8.310 nan 0.000 0.519 114 Y N 2.155 122.439 120.300 -0.027 0.000 2.373 114 Y HA -0.004 4.546 4.550 -0.001 0.000 0.293 114 Y C 2.909 178.795 175.900 -0.023 0.000 1.129 114 Y CA 1.400 59.486 58.100 -0.024 0.000 1.226 114 Y CB -1.269 37.192 38.460 0.002 0.000 1.000 114 Y HN 0.788 nan 8.280 nan 0.000 0.549 115 T N -0.912 113.726 114.554 0.140 0.000 2.665 115 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 115 T C 1.891 176.617 174.700 0.043 0.000 1.035 115 T CA 2.233 64.376 62.100 0.073 0.000 1.151 115 T CB -0.608 68.289 68.868 0.048 0.000 0.862 115 T HN 0.357 nan 8.240 nan 0.000 0.438 116 T N 2.195 116.759 114.554 0.017 0.000 2.770 116 T HA 0.149 4.499 4.350 -0.001 0.000 0.258 116 T C 2.067 176.774 174.700 0.011 0.000 1.039 116 T CA 0.659 62.760 62.100 0.000 0.000 1.143 116 T CB -0.508 68.339 68.868 -0.035 0.000 0.866 116 T HN 0.207 nan 8.240 nan 0.000 0.428 117 L N 0.915 122.139 121.223 0.002 0.000 2.129 117 L HA -0.190 4.149 4.340 -0.001 0.000 0.212 117 L C 2.810 179.716 176.870 0.061 0.000 1.087 117 L CA 1.454 56.313 54.840 0.033 0.000 0.757 117 L CB -0.540 41.546 42.059 0.045 0.000 0.896 117 L HN 0.373 nan 8.230 nan 0.000 0.434 118 Q N -1.018 118.824 119.800 0.070 0.000 2.269 118 Q HA -0.131 4.209 4.340 -0.001 0.000 0.201 118 Q C 2.223 178.241 176.000 0.029 0.000 0.946 118 Q CA 0.464 56.296 55.803 0.048 0.000 0.877 118 Q CB 0.106 28.867 28.738 0.039 0.000 0.963 118 Q HN 0.394 nan 8.270 nan 0.000 0.472 119 R N 0.519 121.036 120.500 0.028 0.000 2.070 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 119 R C 2.103 178.415 176.300 0.019 0.000 1.138 119 R CA 1.647 57.759 56.100 0.019 0.000 0.936 119 R CB -0.298 30.012 30.300 0.017 0.000 0.839 119 R HN 0.064 nan 8.270 nan 0.000 0.429 120 V N 1.335 121.263 119.914 0.024 0.000 2.220 120 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 120 V C 2.515 178.623 176.094 0.023 0.000 1.049 120 V CA 2.089 64.404 62.300 0.025 0.000 1.003 120 V CB -1.052 30.791 31.823 0.033 0.000 0.634 120 V HN 0.606 nan 8.190 nan 0.000 0.444 121 A N -0.146 122.690 122.820 0.027 0.000 2.131 121 A HA 0.099 4.419 4.320 -0.001 0.000 0.220 121 A C 2.033 179.624 177.584 0.012 0.000 1.158 121 A CA 1.362 53.411 52.037 0.020 0.000 0.665 121 A CB -1.185 17.830 19.000 0.026 0.000 0.795 121 A HN 1.546 nan 8.150 nan 0.000 0.460 122 G N -0.638 108.169 108.800 0.012 0.000 2.273 122 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.280 122 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.280 122 G C 0.104 175.004 174.900 -0.000 0.000 1.047 122 G CA 0.757 45.860 45.100 0.006 0.000 0.869 122 G HN 1.659 nan 8.290 nan 0.000 0.502 123 I N -3.479 117.091 120.570 -0.001 0.000 2.969 123 I HA 0.888 5.058 4.170 -0.001 0.000 0.307 123 I C -0.295 175.810 176.117 -0.021 0.000 1.149 123 I CA -1.041 60.252 61.300 -0.013 0.000 1.008 123 I CB 2.260 40.250 38.000 -0.017 0.000 1.232 123 I HN 0.207 nan 8.210 nan 0.000 0.435 124 S N 2.573 118.251 115.700 -0.036 0.000 2.509 124 S HA 0.497 4.966 4.470 -0.001 0.000 0.297 124 S C 0.859 175.412 174.600 -0.079 0.000 1.118 124 S CA -0.755 57.414 58.200 -0.051 0.000 1.074 124 S CB 1.769 64.941 63.200 -0.047 0.000 1.038 124 S HN 0.815 nan 8.310 nan 0.000 0.498 125 R N 1.750 122.182 120.500 -0.114 0.000 2.091 125 R HA -0.042 4.298 4.340 -0.001 0.000 0.238 125 R C 0.421 176.637 176.300 -0.140 0.000 1.136 125 R CA 1.242 57.251 56.100 -0.152 0.000 0.959 125 R CB -1.091 29.061 30.300 -0.247 0.000 0.856 125 R HN 0.614 nan 8.270 nan 0.000 0.437 126 T N 0.866 115.348 114.554 -0.120 0.000 2.759 126 T HA 0.229 4.578 4.350 -0.001 0.000 0.273 126 T C 1.005 175.642 174.700 -0.105 0.000 0.938 126 T CA 0.870 62.904 62.100 -0.110 0.000 1.197 126 T CB 0.702 69.519 68.868 -0.085 0.000 0.887 126 T HN 0.626 nan 8.240 nan 0.000 0.540 127 G N 3.430 112.150 108.800 -0.133 0.000 2.184 127 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.206 127 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.206 127 G C 0.159 174.972 174.900 -0.145 0.000 0.995 127 G CA -0.258 44.766 45.100 -0.128 0.000 0.651 127 G HN 0.690 nan 8.290 nan 0.000 0.511 128 M N 1.704 121.208 119.600 -0.161 0.000 2.248 128 M HA 0.270 4.749 4.480 -0.001 0.000 0.345 128 M C 0.408 176.596 176.300 -0.186 0.000 1.243 128 M CA 0.555 55.770 55.300 -0.143 0.000 1.090 128 M CB 0.330 32.853 32.600 -0.127 0.000 1.683 128 M HN 0.309 nan 8.290 nan 0.000 0.450 129 Q N 5.289 125.022 119.800 -0.112 0.000 2.214 129 Q HA 0.679 5.019 4.340 -0.001 0.000 0.251 129 Q C -1.138 174.856 176.000 -0.011 0.000 0.936 129 Q CA -0.454 55.301 55.803 -0.080 0.000 0.894 129 Q CB 2.129 30.846 28.738 -0.036 0.000 1.252 129 Q HN 0.709 nan 8.270 nan 0.000 0.448 130 I N 1.920 122.544 120.570 0.090 0.000 2.610 130 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 130 I C -1.061 175.196 176.117 0.232 0.000 1.163 130 I CA -0.859 60.538 61.300 0.161 0.000 1.044 130 I CB 1.987 40.136 38.000 0.250 0.000 1.251 130 I HN 0.701 nan 8.210 nan 0.000 0.424 131 N N 3.878 122.666 118.700 0.147 0.000 3.157 131 N HA 0.468 5.207 4.740 -0.001 0.000 0.291 131 N C 0.287 175.841 175.510 0.074 0.000 1.515 131 N CA -1.125 51.993 53.050 0.113 0.000 0.807 131 N CB 0.851 39.385 38.487 0.078 0.000 1.672 131 N HN 0.405 nan 8.380 nan 0.000 0.592 132 R N -1.191 119.333 120.500 0.041 0.000 2.105 132 R HA -0.169 4.170 4.340 -0.001 0.000 0.239 132 R C 1.705 178.003 176.300 -0.003 0.000 1.135 132 R CA 1.674 57.779 56.100 0.009 0.000 0.967 132 R CB -0.642 29.669 30.300 0.018 0.000 0.861 132 R HN 0.724 nan 8.270 nan 0.000 0.442 133 H N -0.107 118.938 119.070 -0.043 0.000 2.253 133 H HA -0.085 4.470 4.556 -0.001 0.000 0.299 133 H C 2.077 177.366 175.328 -0.065 0.000 1.064 133 H CA 2.620 58.639 56.048 -0.047 0.000 1.264 133 H CB -0.432 29.313 29.762 -0.027 0.000 1.371 133 H HN 0.258 nan 8.280 nan 0.000 0.493 134 S N 0.471 116.096 115.700 -0.125 0.000 2.392 134 S HA -0.213 4.256 4.470 -0.001 0.000 0.232 134 S C 2.395 176.871 174.600 -0.207 0.000 1.041 134 S CA 1.624 59.726 58.200 -0.164 0.000 1.026 134 S CB -0.838 62.335 63.200 -0.045 0.000 0.845 134 S HN 0.426 nan 8.310 nan 0.000 0.465 135 L N 0.883 121.980 121.223 -0.211 0.000 2.093 135 L HA -0.095 4.245 4.340 -0.001 0.000 0.208 135 L C 2.964 179.694 176.870 -0.234 0.000 1.085 135 L CA 1.610 56.265 54.840 -0.308 0.000 0.755 135 L CB -1.087 40.754 42.059 -0.363 0.000 0.904 135 L HN 0.402 nan 8.230 nan 0.000 0.435 136 T N -1.288 113.090 114.554 -0.292 0.000 2.643 136 T HA -0.205 4.145 4.350 -0.001 0.000 0.264 136 T C 1.856 176.357 174.700 -0.333 0.000 1.045 136 T CA 2.000 63.844 62.100 -0.425 0.000 1.155 136 T CB -0.234 68.382 68.868 -0.420 0.000 0.863 136 T HN 0.275 nan 8.240 nan 0.000 0.420 137 T N 1.642 115.994 114.554 -0.337 0.000 2.653 137 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 137 T C 2.330 176.961 174.700 -0.116 0.000 1.035 137 T CA 1.719 63.675 62.100 -0.240 0.000 1.154 137 T CB -0.481 68.213 68.868 -0.291 0.000 0.862 137 T HN 0.271 nan 8.240 nan 0.000 0.441 138 S N -0.372 115.276 115.700 -0.086 0.000 2.402 138 S HA -0.070 4.400 4.470 -0.001 0.000 0.229 138 S C 1.624 176.286 174.600 0.104 0.000 1.021 138 S CA 0.943 59.150 58.200 0.012 0.000 0.974 138 S CB -0.377 62.825 63.200 0.003 0.000 0.800 138 S HN 0.676 nan 8.310 nan 0.000 0.484 139 Y N 2.425 122.718 120.300 -0.011 0.000 2.200 139 Y HA -0.100 4.450 4.550 -0.001 0.000 0.290 139 Y C 1.723 177.541 175.900 -0.136 0.000 1.137 139 Y CA 1.329 59.373 58.100 -0.094 0.000 1.163 139 Y CB -0.431 37.927 38.460 -0.170 0.000 0.988 139 Y HN 0.151 nan 8.280 nan 0.000 0.518 140 L N -0.023 121.246 121.223 0.075 0.000 2.017 140 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 140 L C 2.046 178.863 176.870 -0.088 0.000 1.073 140 L CA 1.628 56.472 54.840 0.007 0.000 0.745 140 L CB -0.794 41.311 42.059 0.076 0.000 0.894 140 L HN 0.117 nan 8.230 nan 0.000 0.432 141 D N 0.220 120.570 120.400 -0.083 0.000 2.265 141 D HA -0.142 4.497 4.640 -0.001 0.000 0.208 141 D C 2.361 178.570 176.300 -0.152 0.000 0.977 141 D CA 1.102 55.049 54.000 -0.088 0.000 0.871 141 D CB -0.087 40.669 40.800 -0.073 0.000 0.925 141 D HN 0.323 nan 8.370 nan 0.000 0.485 142 L N -0.255 120.802 121.223 -0.277 0.000 2.131 142 L HA -0.032 4.308 4.340 -0.001 0.000 0.206 142 L C 2.260 178.965 176.870 -0.274 0.000 1.087 142 L CA 0.497 55.062 54.840 -0.458 0.000 0.767 142 L CB -0.121 41.492 42.059 -0.743 0.000 0.917 142 L HN 0.012 nan 8.230 nan 0.000 0.441 143 M N -0.829 118.585 119.600 -0.309 0.000 2.319 143 M HA -0.099 4.381 4.480 -0.001 0.000 0.265 143 M C 2.376 178.636 176.300 -0.067 0.000 1.068 143 M CA 1.362 56.524 55.300 -0.230 0.000 1.118 143 M CB -0.820 31.544 32.600 -0.395 0.000 1.395 143 M HN 0.240 nan 8.290 nan 0.000 0.435 144 S N -0.800 114.868 115.700 -0.053 0.000 2.575 144 S HA -0.032 4.438 4.470 -0.001 0.000 0.215 144 S C 0.732 175.332 174.600 -0.000 0.000 0.966 144 S CA -0.416 57.778 58.200 -0.010 0.000 0.911 144 S CB -0.409 62.788 63.200 -0.004 0.000 0.780 144 S HN 0.491 nan 8.310 nan 0.000 0.514 145 H N 2.556 121.568 119.070 -0.098 0.000 2.767 145 H HA 0.414 4.969 4.556 -0.001 0.000 0.316 145 H C -0.659 174.578 175.328 -0.150 0.000 1.059 145 H CA 0.655 56.624 56.048 -0.132 0.000 1.461 145 H CB 0.731 30.390 29.762 -0.173 0.000 1.475 145 H HN 0.464 nan 8.280 nan 0.000 0.531 146 S N 3.362 118.714 115.700 -0.580 0.000 2.526 146 S HA 0.749 5.219 4.470 -0.001 0.000 0.293 146 S C 0.006 174.224 174.600 -0.636 0.000 1.092 146 S CA -0.151 57.822 58.200 -0.379 0.000 0.980 146 S CB 2.304 65.427 63.200 -0.128 0.000 1.048 146 S HN 1.125 nan 8.310 nan 0.000 0.483 147 G N 0.405 109.026 108.800 -0.298 0.000 2.371 147 G HA2 0.125 4.085 3.960 -0.001 0.000 0.663 147 G HA3 0.125 4.085 3.960 -0.001 0.000 0.663 147 G C 0.118 175.064 174.900 0.077 0.000 1.311 147 G CA -0.024 44.981 45.100 -0.158 0.000 0.985 147 G HN 0.969 nan 8.290 nan 0.000 0.566 148 T N -0.370 114.243 114.554 0.098 0.000 2.866 148 T HA 0.235 4.584 4.350 -0.001 0.000 0.250 148 T C 2.107 176.909 174.700 0.170 0.000 1.033 148 T CA 1.999 64.181 62.100 0.137 0.000 1.145 148 T CB -0.773 68.135 68.868 0.067 0.000 0.866 148 T HN 2.058 nan 8.240 nan 0.000 0.434 149 S N 2.304 118.095 115.700 0.152 0.000 2.558 149 S HA 0.128 4.598 4.470 -0.001 0.000 0.287 149 S C -0.073 174.611 174.600 0.140 0.000 1.321 149 S CA -0.615 57.664 58.200 0.132 0.000 1.048 149 S CB 0.294 63.562 63.200 0.113 0.000 0.844 149 S HN 0.382 nan 8.310 nan 0.000 0.512 150 L N 3.632 124.905 121.223 0.083 0.000 2.315 150 L HA 0.414 4.754 4.340 -0.001 0.000 0.278 150 L C 0.416 177.314 176.870 0.046 0.000 1.088 150 L CA 0.167 55.038 54.840 0.052 0.000 0.899 150 L CB 0.089 42.219 42.059 0.119 0.000 1.277 150 L HN 0.952 nan 8.230 nan 0.000 0.431 151 T N 1.590 116.161 114.554 0.027 0.000 2.788 151 T HA 0.058 4.407 4.350 -0.001 0.000 0.287 151 T C 0.989 175.700 174.700 0.018 0.000 1.007 151 T CA 0.460 62.581 62.100 0.035 0.000 1.005 151 T CB 0.867 69.770 68.868 0.059 0.000 1.012 151 T HN 0.837 nan 8.240 nan 0.000 0.530 152 Q N 1.419 121.231 119.800 0.021 0.000 2.181 152 Q HA -0.094 4.245 4.340 -0.001 0.000 0.205 152 Q C 2.168 178.171 176.000 0.005 0.000 0.980 152 Q CA 1.993 57.806 55.803 0.016 0.000 0.862 152 Q CB -0.387 28.359 28.738 0.014 0.000 0.905 152 Q HN 0.648 nan 8.270 nan 0.000 0.429 153 S N -0.947 114.751 115.700 -0.003 0.000 2.387 153 S HA -0.058 4.412 4.470 -0.001 0.000 0.226 153 S C 1.733 176.299 174.600 -0.057 0.000 1.026 153 S CA 1.037 59.225 58.200 -0.020 0.000 0.972 153 S CB 0.062 63.255 63.200 -0.012 0.000 0.814 153 S HN 0.392 nan 8.310 nan 0.000 0.477 154 V N 1.748 121.611 119.914 -0.085 0.000 2.488 154 V HA 0.040 4.159 4.120 -0.001 0.000 0.246 154 V C 2.640 178.706 176.094 -0.047 0.000 1.046 154 V CA 1.219 63.424 62.300 -0.159 0.000 1.053 154 V CB -1.352 30.313 31.823 -0.264 0.000 0.679 154 V HN 0.497 nan 8.190 nan 0.000 0.458 155 A N 1.284 124.110 122.820 0.010 0.000 1.842 155 A HA -0.256 4.063 4.320 -0.001 0.000 0.217 155 A C 2.388 180.004 177.584 0.053 0.000 1.206 155 A CA 2.213 54.286 52.037 0.060 0.000 0.630 155 A CB -0.648 18.382 19.000 0.049 0.000 0.839 155 A HN 0.497 nan 8.150 nan 0.000 0.447 156 R N -0.475 120.040 120.500 0.025 0.000 2.139 156 R HA -0.159 4.181 4.340 -0.001 0.000 0.243 156 R C 2.207 178.521 176.300 0.022 0.000 1.145 156 R CA 1.299 57.410 56.100 0.019 0.000 0.976 156 R CB -0.511 29.789 30.300 0.000 0.000 0.866 156 R HN 0.543 nan 8.270 nan 0.000 0.449 157 A N 0.269 123.100 122.820 0.019 0.000 2.021 157 A HA 0.017 4.337 4.320 -0.001 0.000 0.216 157 A C 1.994 179.668 177.584 0.151 0.000 1.163 157 A CA 0.627 52.697 52.037 0.054 0.000 0.676 157 A CB 0.035 19.028 19.000 -0.012 0.000 0.818 157 A HN 0.052 nan 8.150 nan 0.000 0.453 158 M N -0.529 119.140 119.600 0.116 0.000 2.334 158 M HA 0.182 4.662 4.480 -0.001 0.000 0.266 158 M C 1.982 178.407 176.300 0.209 0.000 1.082 158 M CA 0.751 56.168 55.300 0.195 0.000 1.141 158 M CB -1.142 31.625 32.600 0.277 0.000 1.380 158 M HN 0.376 nan 8.290 nan 0.000 0.440 159 L N -0.106 121.215 121.223 0.163 0.000 1.989 159 L HA -0.271 4.069 4.340 -0.001 0.000 0.211 159 L C 2.624 179.564 176.870 0.116 0.000 1.071 159 L CA 1.476 56.419 54.840 0.171 0.000 0.749 159 L CB -0.480 41.642 42.059 0.105 0.000 0.890 159 L HN 0.322 nan 8.230 nan 0.000 0.431 160 R N -0.941 119.586 120.500 0.045 0.000 2.081 160 R HA -0.162 4.178 4.340 -0.001 0.000 0.235 160 R C 2.189 178.424 176.300 -0.109 0.000 1.131 160 R CA 1.438 57.495 56.100 -0.071 0.000 0.960 160 R CB -0.553 29.635 30.300 -0.186 0.000 0.856 160 R HN 0.244 nan 8.270 nan 0.000 0.436 161 F N 0.263 120.217 119.950 0.007 0.000 2.416 161 F HA -0.032 4.495 4.527 -0.001 0.000 0.296 161 F C 2.295 178.136 175.800 0.067 0.000 1.099 161 F CA 0.539 58.558 58.000 0.031 0.000 1.427 161 F CB -0.029 38.986 39.000 0.024 0.000 1.079 161 F HN -0.243 nan 8.300 nan 0.000 0.536 162 V N -0.750 119.315 119.914 0.251 0.000 2.515 162 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 162 V C 2.195 178.382 176.094 0.155 0.000 1.058 162 V CA 2.227 64.647 62.300 0.200 0.000 1.064 162 V CB -0.654 31.285 31.823 0.193 0.000 0.675 162 V HN 0.345 nan 8.190 nan 0.000 0.461 163 T N 0.380 115.009 114.554 0.124 0.000 2.737 163 T HA -0.138 4.212 4.350 -0.001 0.000 0.265 163 T C 1.809 176.496 174.700 -0.022 0.000 1.038 163 T CA 1.888 64.026 62.100 0.064 0.000 1.144 163 T CB -0.113 68.777 68.868 0.037 0.000 0.866 163 T HN 0.514 nan 8.240 nan 0.000 0.434 164 V N -0.573 119.270 119.914 -0.119 0.000 3.306 164 V HA 0.107 4.226 4.120 -0.001 0.000 0.264 164 V C 1.831 177.978 176.094 0.089 0.000 1.149 164 V CA 1.045 63.230 62.300 -0.192 0.000 1.143 164 V CB -0.826 30.702 31.823 -0.491 0.000 0.767 164 V HN 0.302 nan 8.190 nan 0.000 0.476 165 T N 0.953 115.578 114.554 0.119 0.000 3.246 165 T HA 0.389 4.738 4.350 -0.001 0.000 0.231 165 T C 2.066 176.775 174.700 0.015 0.000 0.986 165 T CA 1.265 63.433 62.100 0.114 0.000 1.340 165 T CB -0.312 68.668 68.868 0.187 0.000 1.063 165 T HN 0.555 nan 8.240 nan 0.000 0.427 166 A N 1.604 124.427 122.820 0.004 0.000 1.897 166 A HA -0.032 4.287 4.320 -0.001 0.000 0.215 166 A C 2.230 179.718 177.584 -0.159 0.000 1.181 166 A CA 1.146 53.125 52.037 -0.098 0.000 0.620 166 A CB -0.440 18.496 19.000 -0.107 0.000 0.821 166 A HN 0.331 nan 8.150 nan 0.000 0.443 167 E N 0.321 120.498 120.200 -0.039 0.000 2.007 167 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 167 E C 2.384 178.991 176.600 0.011 0.000 0.999 167 E CA 1.412 57.829 56.400 0.028 0.000 0.811 167 E CB -1.015 28.775 29.700 0.150 0.000 0.762 167 E HN 0.509 nan 8.360 nan 0.000 0.450 168 A N 1.346 124.186 122.820 0.034 0.000 1.997 168 A HA -0.207 4.113 4.320 -0.001 0.000 0.221 168 A C 2.252 179.797 177.584 -0.066 0.000 1.172 168 A CA 1.534 53.595 52.037 0.041 0.000 0.645 168 A CB -0.643 18.422 19.000 0.109 0.000 0.813 168 A HN 0.216 nan 8.150 nan 0.000 0.454 169 L N -0.497 120.641 121.223 -0.141 0.000 1.994 169 L HA -0.111 4.229 4.340 -0.001 0.000 0.208 169 L C 2.493 179.190 176.870 -0.288 0.000 1.071 169 L CA 2.118 56.835 54.840 -0.205 0.000 0.745 169 L CB -0.657 41.284 42.059 -0.197 0.000 0.892 169 L HN 0.365 nan 8.230 nan 0.000 0.431 170 R N -2.060 118.145 120.500 -0.491 0.000 2.092 170 R HA -0.049 4.290 4.340 -0.001 0.000 0.231 170 R C -0.223 175.569 176.300 -0.846 0.000 1.119 170 R CA 0.696 56.288 56.100 -0.847 0.000 0.970 170 R CB -0.043 29.251 30.300 -1.677 0.000 0.864 170 R HN 0.137 nan 8.270 nan 0.000 0.440 171 F N -0.549 119.324 119.950 -0.128 0.000 2.427 171 F HA 0.342 4.868 4.527 -0.001 0.000 0.348 171 F C 1.043 176.825 175.800 -0.031 0.000 1.125 171 F CA -1.262 56.705 58.000 -0.056 0.000 0.989 171 F CB 1.498 40.477 39.000 -0.035 0.000 1.165 171 F HN -0.287 nan 8.300 nan 0.000 0.442 172 R N 1.277 121.869 120.500 0.154 0.000 2.120 172 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 172 R C 1.953 178.315 176.300 0.103 0.000 1.123 172 R CA 1.560 57.710 56.100 0.083 0.000 0.975 172 R CB -0.050 30.270 30.300 0.034 0.000 0.866 172 R HN 0.791 nan 8.270 nan 0.000 0.446 173 Q N -0.067 119.818 119.800 0.141 0.000 2.291 173 Q HA -0.105 4.234 4.340 -0.001 0.000 0.205 173 Q C 1.588 177.648 176.000 0.101 0.000 0.970 173 Q CA 1.126 56.990 55.803 0.103 0.000 0.876 173 Q CB 0.176 28.966 28.738 0.087 0.000 0.935 173 Q HN 0.473 nan 8.270 nan 0.000 0.455 174 I N 0.040 120.691 120.570 0.134 0.000 2.867 174 I HA -0.182 3.987 4.170 -0.001 0.000 0.265 174 I C 2.521 178.663 176.117 0.042 0.000 1.162 174 I CA 0.424 61.784 61.300 0.100 0.000 1.471 174 I CB -0.038 38.055 38.000 0.155 0.000 1.123 174 I HN 0.260 nan 8.210 nan 0.000 0.440 175 Q N 1.845 121.713 119.800 0.114 0.000 2.084 175 Q HA -0.278 4.062 4.340 -0.001 0.000 0.202 175 Q C 2.302 178.371 176.000 0.115 0.000 0.978 175 Q CA 1.743 57.666 55.803 0.199 0.000 0.844 175 Q CB -0.288 28.564 28.738 0.189 0.000 0.898 175 Q HN 0.366 nan 8.270 nan 0.000 0.426 176 R N -0.095 120.439 120.500 0.057 0.000 2.073 176 R HA -0.102 4.238 4.340 -0.001 0.000 0.234 176 R C 2.275 178.553 176.300 -0.038 0.000 1.134 176 R CA 1.729 57.837 56.100 0.014 0.000 0.952 176 R CB -0.675 29.639 30.300 0.023 0.000 0.850 176 R HN 0.443 nan 8.270 nan 0.000 0.433 177 G N -0.586 108.187 108.800 -0.047 0.000 2.484 177 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 177 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 177 G C 1.099 175.842 174.900 -0.263 0.000 1.130 177 G CA 0.232 45.294 45.100 -0.063 0.000 0.784 177 G HN 0.436 nan 8.290 nan 0.000 0.543 178 F N 0.853 120.467 119.950 -0.560 0.000 2.374 178 F HA 0.311 4.838 4.527 -0.001 0.000 0.291 178 F C 2.427 177.995 175.800 -0.386 0.000 1.084 178 F CA 0.434 58.023 58.000 -0.684 0.000 1.413 178 F CB -0.121 38.393 39.000 -0.811 0.000 1.099 178 F HN 0.033 nan 8.300 nan 0.000 0.534 179 R N 0.388 120.559 120.500 -0.548 0.000 2.136 179 R HA -0.235 4.104 4.340 -0.001 0.000 0.242 179 R C 1.913 177.929 176.300 -0.474 0.000 1.131 179 R CA 2.839 58.644 56.100 -0.492 0.000 0.937 179 R CB -1.044 29.168 30.300 -0.147 0.000 0.863 179 R HN 0.316 nan 8.270 nan 0.000 0.435 180 T N 0.095 114.460 114.554 -0.315 0.000 2.668 180 T HA -0.252 4.097 4.350 -0.001 0.000 0.265 180 T C 1.754 176.298 174.700 -0.259 0.000 1.041 180 T CA 2.379 64.340 62.100 -0.232 0.000 1.160 180 T CB -0.716 68.060 68.868 -0.153 0.000 0.857 180 T HN 0.479 nan 8.240 nan 0.000 0.455 181 T N 1.846 116.183 114.554 -0.361 0.000 2.849 181 T HA 0.027 4.376 4.350 -0.001 0.000 0.270 181 T C 1.745 176.284 174.700 -0.268 0.000 1.066 181 T CA 0.720 62.652 62.100 -0.280 0.000 1.130 181 T CB -0.355 68.308 68.868 -0.342 0.000 0.864 181 T HN 0.336 nan 8.240 nan 0.000 0.481 182 L N 0.132 121.130 121.223 -0.376 0.000 2.552 182 L HA 0.095 4.434 4.340 -0.001 0.000 0.227 182 L C 0.378 177.171 176.870 -0.128 0.000 1.146 182 L CA 0.469 55.164 54.840 -0.241 0.000 0.858 182 L CB -0.091 41.798 42.059 -0.284 0.000 0.969 182 L HN 0.187 nan 8.230 nan 0.000 0.451 190 Y N 5.457 125.775 120.300 0.031 0.000 2.620 190 Y HA 0.513 5.063 4.550 -0.001 0.000 0.330 190 Y C -0.536 175.390 175.900 0.045 0.000 1.186 190 Y CA 0.160 58.297 58.100 0.062 0.000 1.467 190 Y CB 0.653 39.226 38.460 0.188 0.000 1.262 190 Y HN 0.515 nan 8.280 nan 0.000 0.550 191 V N 9.301 129.044 119.914 -0.285 0.000 2.378 191 V HA 0.212 4.331 4.120 -0.001 0.000 0.288 191 V C -0.011 175.673 176.094 -0.684 0.000 1.016 191 V CA -0.973 61.080 62.300 -0.412 0.000 0.840 191 V CB 1.232 32.953 31.823 -0.171 0.000 0.994 191 V HN 0.909 nan 8.190 nan 0.000 0.431 192 M N 6.072 125.225 119.600 -0.744 0.000 2.193 192 M HA 0.296 4.775 4.480 -0.001 0.000 0.342 192 M C 0.782 176.923 176.300 -0.265 0.000 1.413 192 M CA -0.084 54.857 55.300 -0.598 0.000 1.191 192 M CB 0.507 32.855 32.600 -0.420 0.000 1.633 192 M HN 0.925 nan 8.290 nan 0.000 0.458 193 T N 2.186 116.643 114.554 -0.160 0.000 2.698 193 T HA 0.423 4.773 4.350 -0.001 0.000 0.295 193 T C 1.085 175.734 174.700 -0.085 0.000 1.007 193 T CA -0.199 61.845 62.100 -0.094 0.000 0.980 193 T CB 0.904 69.745 68.868 -0.045 0.000 1.036 193 T HN 0.742 nan 8.240 nan 0.000 0.526 194 A N 0.040 122.818 122.820 -0.069 0.000 1.930 194 A HA 0.090 4.409 4.320 -0.001 0.000 0.215 194 A C 2.211 179.756 177.584 -0.064 0.000 1.176 194 A CA 1.062 53.059 52.037 -0.066 0.000 0.632 194 A CB -1.000 17.967 19.000 -0.054 0.000 0.819 194 A HN 0.878 nan 8.150 nan 0.000 0.445 195 E N 0.682 120.849 120.200 -0.054 0.000 2.160 195 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 195 E C 1.246 177.801 176.600 -0.074 0.000 0.991 195 E CA 1.471 57.837 56.400 -0.057 0.000 0.810 195 E CB -0.175 29.500 29.700 -0.041 0.000 0.742 195 E HN 0.582 nan 8.360 nan 0.000 0.466 196 D N -0.982 119.381 120.400 -0.062 0.000 2.137 196 D HA -0.062 4.577 4.640 -0.001 0.000 0.202 196 D C 1.915 178.149 176.300 -0.110 0.000 0.970 196 D CA 0.578 54.535 54.000 -0.071 0.000 0.837 196 D CB -0.180 40.629 40.800 0.014 0.000 0.981 196 D HN 0.019 nan 8.370 nan 0.000 0.475 197 V N 1.528 121.384 119.914 -0.097 0.000 2.287 197 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 197 V C 1.846 177.883 176.094 -0.095 0.000 1.053 197 V CA 1.766 64.001 62.300 -0.109 0.000 1.027 197 V CB -0.500 31.256 31.823 -0.112 0.000 0.646 197 V HN 0.082 nan 8.190 nan 0.000 0.447 198 D N -0.185 120.164 120.400 -0.084 0.000 2.149 198 D HA -0.189 4.451 4.640 -0.001 0.000 0.194 198 D C 1.937 178.189 176.300 -0.080 0.000 1.001 198 D CA 1.263 55.224 54.000 -0.065 0.000 0.849 198 D CB -0.329 40.429 40.800 -0.069 0.000 0.939 198 D HN 0.285 nan 8.370 nan 0.000 0.449 199 L N 0.771 121.893 121.223 -0.169 0.000 1.994 199 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 199 L C 2.629 179.339 176.870 -0.266 0.000 1.071 199 L CA 2.236 56.886 54.840 -0.317 0.000 0.745 199 L CB -1.404 40.292 42.059 -0.605 0.000 0.892 199 L HN 0.211 nan 8.230 nan 0.000 0.431 200 T N -2.857 111.579 114.554 -0.197 0.000 2.759 200 T HA -0.228 4.121 4.350 -0.001 0.000 0.269 200 T C 2.002 176.829 174.700 0.213 0.000 1.042 200 T CA 1.631 63.792 62.100 0.102 0.000 1.140 200 T CB -0.840 68.097 68.868 0.115 0.000 0.864 200 T HN 0.367 nan 8.240 nan 0.000 0.455 201 L N 0.961 122.254 121.223 0.117 0.000 2.362 201 L HA 0.065 4.404 4.340 -0.001 0.000 0.219 201 L C 1.878 178.850 176.870 0.170 0.000 1.134 201 L CA 0.913 55.836 54.840 0.138 0.000 0.807 201 L CB -0.565 41.537 42.059 0.071 0.000 0.927 201 L HN 0.389 nan 8.230 nan 0.000 0.447 202 N N -1.531 117.281 118.700 0.187 0.000 2.204 202 N HA -0.051 4.689 4.740 -0.001 0.000 0.219 202 N C 1.179 176.887 175.510 0.329 0.000 1.151 202 N CA -0.098 53.072 53.050 0.200 0.000 0.867 202 N CB 0.347 38.909 38.487 0.124 0.000 1.043 202 N HN 0.327 nan 8.380 nan 0.000 0.516 203 W N 2.353 123.796 121.300 0.238 0.000 2.317 203 W HA -0.083 4.577 4.660 -0.001 0.000 0.318 203 W C 2.198 178.802 176.519 0.142 0.000 1.227 203 W CA 2.020 59.525 57.345 0.268 0.000 1.269 203 W CB -0.749 28.861 29.460 0.251 0.000 1.155 203 W HN 0.069 nan 8.180 nan 0.000 0.484 204 G N -0.214 108.615 108.800 0.049 0.000 2.408 204 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 204 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 204 G C 1.661 176.527 174.900 -0.056 0.000 1.150 204 G CA 0.883 45.913 45.100 -0.118 0.000 0.776 204 G HN 0.262 nan 8.290 nan 0.000 0.542 205 R N -0.330 120.191 120.500 0.036 0.000 2.093 205 R HA 0.190 4.529 4.340 -0.001 0.000 0.224 205 R C 2.575 178.911 176.300 0.060 0.000 1.101 205 R CA 0.319 56.450 56.100 0.051 0.000 0.979 205 R CB -0.507 29.842 30.300 0.080 0.000 0.877 205 R HN 0.308 nan 8.270 nan 0.000 0.441 206 L N 0.754 122.035 121.223 0.095 0.000 2.012 206 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 206 L C 2.366 179.260 176.870 0.039 0.000 1.073 206 L CA 1.461 56.376 54.840 0.125 0.000 0.748 206 L CB -0.358 41.844 42.059 0.238 0.000 0.891 206 L HN 0.116 nan 8.230 nan 0.000 0.431 207 S N -1.308 114.344 115.700 -0.079 0.000 2.399 207 S HA -0.169 4.300 4.470 -0.001 0.000 0.231 207 S C 2.167 176.712 174.600 -0.091 0.000 1.022 207 S CA 1.384 59.486 58.200 -0.163 0.000 0.983 207 S CB -0.125 62.826 63.200 -0.416 0.000 0.803 207 S HN 0.321 nan 8.310 nan 0.000 0.480 208 S N 0.498 116.164 115.700 -0.055 0.000 2.395 208 S HA 0.025 4.495 4.470 -0.001 0.000 0.225 208 S C 1.904 176.518 174.600 0.023 0.000 1.027 208 S CA 0.679 58.868 58.200 -0.017 0.000 0.965 208 S CB -0.086 63.113 63.200 -0.003 0.000 0.812 208 S HN 0.334 nan 8.310 nan 0.000 0.482 209 V N 1.682 121.624 119.914 0.048 0.000 2.300 209 V HA -0.017 4.102 4.120 -0.001 0.000 0.241 209 V C 2.132 178.283 176.094 0.094 0.000 1.034 209 V CA 1.096 63.445 62.300 0.081 0.000 1.021 209 V CB -0.753 31.134 31.823 0.107 0.000 0.662 209 V HN 0.353 nan 8.190 nan 0.000 0.458 210 L N 0.773 122.050 121.223 0.089 0.000 2.082 210 L HA -0.227 4.112 4.340 -0.001 0.000 0.223 210 L C 0.052 176.992 176.870 0.116 0.000 1.086 210 L CA 2.384 57.282 54.840 0.097 0.000 0.793 210 L CB -1.915 40.172 42.059 0.046 0.000 0.896 210 L HN 0.366 nan 8.230 nan 0.000 0.441 211 P HA -0.185 nan 4.420 nan 0.000 0.220 211 P C 0.671 178.040 177.300 0.115 0.000 1.144 211 P CA 1.502 64.653 63.100 0.084 0.000 0.800 211 P CB -0.116 31.612 31.700 0.045 0.000 0.772 212 D N -1.977 118.494 120.400 0.118 0.000 2.363 212 D HA -0.066 4.574 4.640 -0.001 0.000 0.226 212 D C 0.495 176.886 176.300 0.151 0.000 1.020 212 D CA 0.038 54.104 54.000 0.110 0.000 0.892 212 D CB -0.704 40.149 40.800 0.088 0.000 0.900 212 D HN 0.195 nan 8.370 nan 0.000 0.531 213 Y N 1.439 121.786 120.300 0.078 0.000 2.729 213 Y HA -0.114 4.436 4.550 -0.001 0.000 0.331 213 Y C 0.963 176.938 175.900 0.125 0.000 1.208 213 Y CA 0.895 59.041 58.100 0.077 0.000 1.521 213 Y CB 0.074 38.556 38.460 0.036 0.000 1.233 213 Y HN 0.049 nan 8.280 nan 0.000 0.539 214 H N 4.200 122.890 119.070 -0.632 0.000 2.885 214 H HA 0.221 4.776 4.556 -0.001 0.000 0.254 214 H C 0.642 175.654 175.328 -0.527 0.000 1.185 214 H CA 0.514 56.312 56.048 -0.417 0.000 1.029 214 H CB 0.263 29.910 29.762 -0.192 0.000 1.743 214 H HN 0.979 nan 8.280 nan 0.000 0.632 215 G N 2.285 110.445 108.800 -1.068 0.000 2.427 215 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.193 215 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.193 215 G C -0.570 174.124 174.900 -0.344 0.000 1.086 215 G CA -0.452 44.305 45.100 -0.571 0.000 0.818 215 G HN 0.289 nan 8.290 nan 0.000 0.490 216 Q N -0.177 119.378 119.800 -0.408 0.000 2.227 216 Q HA 0.549 4.889 4.340 -0.001 0.000 0.245 216 Q C 1.052 177.072 176.000 0.033 0.000 0.926 216 Q CA -0.531 55.207 55.803 -0.109 0.000 0.895 216 Q CB 1.018 29.725 28.738 -0.052 0.000 1.230 216 Q HN 0.153 nan 8.270 nan 0.000 0.450 217 D N -0.210 120.208 120.400 0.029 0.000 2.158 217 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 217 D C 0.206 176.555 176.300 0.082 0.000 0.995 217 D CA 1.536 55.567 54.000 0.053 0.000 0.846 217 D CB 0.208 41.024 40.800 0.026 0.000 0.941 217 D HN 0.446 nan 8.370 nan 0.000 0.456 218 S N -1.738 114.003 115.700 0.067 0.000 2.596 218 S HA 0.609 5.078 4.470 -0.001 0.000 0.270 218 S C -1.373 173.233 174.600 0.010 0.000 1.155 218 S CA -0.953 57.275 58.200 0.046 0.000 0.827 218 S CB 1.790 64.973 63.200 -0.028 0.000 1.130 218 S HN -0.187 nan 8.310 nan 0.000 0.467 219 V N 1.648 121.560 119.914 -0.004 0.000 2.638 219 V HA 0.660 4.780 4.120 -0.001 0.000 0.306 219 V C -0.721 175.243 176.094 -0.217 0.000 1.052 219 V CA -0.639 61.643 62.300 -0.029 0.000 0.885 219 V CB 1.794 33.735 31.823 0.196 0.000 0.999 219 V HN 0.926 nan 8.190 nan 0.000 0.424 220 R N 3.307 123.566 120.500 -0.402 0.000 2.473 220 R HA 0.723 5.063 4.340 -0.001 0.000 0.303 220 R C -1.687 174.489 176.300 -0.206 0.000 1.002 220 R CA -0.570 55.228 56.100 -0.503 0.000 0.884 220 R CB 2.392 31.998 30.300 -1.157 0.000 1.173 220 R HN 0.499 nan 8.270 nan 0.000 0.464 221 V N 2.645 122.509 119.914 -0.082 0.000 2.407 221 V HA 0.519 4.639 4.120 -0.001 0.000 0.291 221 V C 1.021 177.146 176.094 0.051 0.000 1.018 221 V CA -0.164 62.171 62.300 0.057 0.000 0.842 221 V CB 1.127 32.997 31.823 0.079 0.000 0.996 221 V HN 1.061 nan 8.190 nan 0.000 0.426 222 G N 4.757 113.633 108.800 0.126 0.000 2.634 222 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.309 222 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.309 222 G C 0.851 175.787 174.900 0.059 0.000 1.265 222 G CA 0.970 46.129 45.100 0.099 0.000 0.998 222 G HN 0.860 nan 8.290 nan 0.000 0.551 223 R N 0.154 120.665 120.500 0.017 0.000 2.325 223 R HA 0.389 4.729 4.340 -0.001 0.000 0.214 223 R C 0.234 176.489 176.300 -0.075 0.000 0.961 223 R CA 0.005 56.096 56.100 -0.014 0.000 1.086 223 R CB -0.405 29.889 30.300 -0.010 0.000 1.037 223 R HN 0.412 nan 8.270 nan 0.000 0.493 224 I N 0.676 121.172 120.570 -0.123 0.000 2.433 224 I HA 0.177 4.347 4.170 -0.001 0.000 0.292 224 I C -0.440 175.422 176.117 -0.425 0.000 1.001 224 I CA -0.469 60.667 61.300 -0.273 0.000 1.119 224 I CB 2.108 39.943 38.000 -0.275 0.000 1.289 224 I HN 0.018 nan 8.210 nan 0.000 0.438 225 S N 5.618 120.985 115.700 -0.555 0.000 2.548 225 S HA 0.756 5.225 4.470 -0.001 0.000 0.286 225 S C -1.226 172.913 174.600 -0.769 0.000 1.098 225 S CA -0.587 57.277 58.200 -0.560 0.000 0.930 225 S CB 1.424 64.435 63.200 -0.314 0.000 1.070 225 S HN 0.238 nan 8.310 nan 0.000 0.480 226 F N 1.114 121.014 119.950 -0.084 0.000 2.507 226 F HA 0.677 5.204 4.527 -0.001 0.000 0.325 226 F C 1.207 176.974 175.800 -0.056 0.000 1.116 226 F CA -0.881 57.080 58.000 -0.064 0.000 0.930 226 F CB 2.171 41.128 39.000 -0.072 0.000 1.146 226 F HN 0.867 nan 8.300 nan 0.000 0.447 227 G N 0.399 109.280 108.800 0.135 0.000 2.838 227 G HA2 0.345 4.305 3.960 -0.001 0.000 0.210 227 G HA3 0.345 4.305 3.960 -0.001 0.000 0.210 227 G C 0.063 175.009 174.900 0.077 0.000 1.153 227 G CA 0.756 45.896 45.100 0.068 0.000 0.778 227 G HN 0.716 nan 8.290 nan 0.000 0.539 228 S N -1.705 114.049 115.700 0.091 0.000 2.643 228 S HA 0.282 4.752 4.470 -0.001 0.000 0.266 228 S C 0.470 175.066 174.600 -0.007 0.000 1.130 228 S CA -0.296 57.941 58.200 0.063 0.000 0.817 228 S CB 0.494 63.721 63.200 0.044 0.000 1.107 228 S HN 0.118 nan 8.310 nan 0.000 0.471 229 I N 2.138 122.692 120.570 -0.027 0.000 2.286 229 I HA -0.085 4.084 4.170 -0.001 0.000 0.248 229 I C 1.829 177.854 176.117 -0.153 0.000 1.115 229 I CA 1.696 62.899 61.300 -0.162 0.000 1.392 229 I CB -0.835 37.115 38.000 -0.083 0.000 1.065 229 I HN 0.701 nan 8.210 nan 0.000 0.418 230 N N 0.787 119.442 118.700 -0.074 0.000 2.381 230 N HA -0.094 4.645 4.740 -0.001 0.000 0.182 230 N C 1.714 177.181 175.510 -0.072 0.000 1.025 230 N CA 1.256 54.266 53.050 -0.065 0.000 0.888 230 N CB -0.145 38.325 38.487 -0.029 0.000 0.965 230 N HN 0.512 nan 8.380 nan 0.000 0.438 231 A N 1.061 123.845 122.820 -0.060 0.000 1.984 231 A HA 0.147 4.466 4.320 -0.001 0.000 0.214 231 A C 2.237 179.685 177.584 -0.228 0.000 1.173 231 A CA 0.032 52.066 52.037 -0.006 0.000 0.673 231 A CB -0.177 18.918 19.000 0.158 0.000 0.830 231 A HN 0.064 nan 8.150 nan 0.000 0.453 232 I N 0.179 120.486 120.570 -0.439 0.000 2.179 232 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 232 I C 2.243 178.053 176.117 -0.512 0.000 1.088 232 I CA 1.336 62.100 61.300 -0.893 0.000 1.357 232 I CB -0.432 37.152 38.000 -0.693 0.000 1.051 232 I HN 0.284 nan 8.210 nan 0.000 0.409 233 L N 0.443 121.489 121.223 -0.294 0.000 2.083 233 L HA -0.105 4.234 4.340 -0.001 0.000 0.209 233 L C 2.528 179.332 176.870 -0.110 0.000 1.083 233 L CA 1.497 56.231 54.840 -0.177 0.000 0.752 233 L CB -1.188 40.792 42.059 -0.132 0.000 0.899 233 L HN 0.282 nan 8.230 nan 0.000 0.433 234 G N -1.630 107.119 108.800 -0.085 0.000 2.776 234 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.209 234 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.209 234 G C 1.525 176.427 174.900 0.003 0.000 1.145 234 G CA 0.826 45.909 45.100 -0.028 0.000 0.791 234 G HN 0.343 nan 8.290 nan 0.000 0.530 235 S N -1.496 114.194 115.700 -0.016 0.000 2.807 235 S HA 0.224 4.694 4.470 -0.001 0.000 0.247 235 S C 0.358 175.059 174.600 0.169 0.000 1.078 235 S CA -0.117 58.128 58.200 0.074 0.000 0.867 235 S CB 0.788 64.063 63.200 0.125 0.000 0.797 235 S HN 0.010 nan 8.310 nan 0.000 0.515 236 V N 2.024 121.975 119.914 0.062 0.000 2.384 236 V HA 0.699 4.819 4.120 -0.001 0.000 0.287 236 V C 0.642 176.747 176.094 0.019 0.000 1.020 236 V CA -0.244 62.153 62.300 0.161 0.000 0.850 236 V CB 1.158 33.067 31.823 0.145 0.000 0.987 236 V HN 0.381 nan 8.190 nan 0.000 0.436 237 A N 4.644 127.462 122.820 -0.004 0.000 1.942 237 A HA 0.516 4.836 4.320 -0.001 0.000 0.209 237 A C 0.266 177.821 177.584 -0.049 0.000 1.214 237 A CA 0.612 52.620 52.037 -0.049 0.000 0.686 237 A CB 0.220 19.177 19.000 -0.070 0.000 0.871 237 A HN 0.567 nan 8.150 nan 0.000 0.460 238 L N 0.323 121.517 121.223 -0.049 0.000 2.408 238 L HA 0.662 5.002 4.340 -0.001 0.000 0.268 238 L C -0.795 176.209 176.870 0.223 0.000 0.986 238 L CA -0.649 54.206 54.840 0.024 0.000 0.820 238 L CB 2.011 44.052 42.059 -0.029 0.000 1.303 238 L HN 0.471 nan 8.230 nan 0.000 0.411 239 I N 1.081 121.752 120.570 0.168 0.000 3.002 239 I HA 0.551 4.720 4.170 -0.001 0.000 0.310 239 I C -0.827 175.228 176.117 -0.104 0.000 1.087 239 I CA -1.083 60.266 61.300 0.081 0.000 1.017 239 I CB 1.860 39.836 38.000 -0.041 0.000 1.226 239 I HN 0.443 nan 8.210 nan 0.000 0.443 240 L N 2.051 122.962 121.223 -0.520 0.000 2.474 240 L HA 0.228 4.568 4.340 -0.001 0.000 0.259 240 L C 0.365 177.103 176.870 -0.220 0.000 1.232 240 L CA -0.086 54.485 54.840 -0.449 0.000 0.821 240 L CB 0.149 41.800 42.059 -0.681 0.000 1.108 240 L HN 0.736 nan 8.230 nan 0.000 0.495 241 N N 0.032 118.651 118.700 -0.135 0.000 2.479 241 N HA 0.369 5.108 4.740 -0.001 0.000 0.261 241 N C -1.070 174.398 175.510 -0.070 0.000 0.979 241 N CA -0.685 52.318 53.050 -0.079 0.000 0.930 241 N CB 0.981 39.447 38.487 -0.035 0.000 1.172 241 N HN 0.528 nan 8.380 nan 0.000 0.499 258 P HA 0.067 nan 4.420 nan 0.000 0.266 258 P C 0.431 177.972 177.300 0.402 0.000 1.186 258 P CA 0.402 63.664 63.100 0.271 0.000 0.767 258 P CB 0.805 32.629 31.700 0.208 0.000 0.820 259 S N 1.130 116.982 115.700 0.254 0.000 2.585 259 S HA 0.177 4.646 4.470 -0.001 0.000 0.273 259 S C 1.068 175.764 174.600 0.159 0.000 1.339 259 S CA -0.340 57.975 58.200 0.191 0.000 1.028 259 S CB 0.052 63.316 63.200 0.107 0.000 0.906 259 S HN 0.339 nan 8.310 nan 0.000 0.528 260 M N 1.862 121.500 119.600 0.063 0.000 2.371 260 M HA 0.160 4.639 4.480 -0.001 0.000 0.246 260 M C 0.116 176.399 176.300 -0.028 0.000 1.103 260 M CA -0.117 55.198 55.300 0.025 0.000 1.010 260 M CB 0.091 32.682 32.600 -0.015 0.000 1.457 260 M HN 0.479 nan 8.290 nan 0.000 0.486 261 c N 2.866 121.438 118.600 -0.046 0.000 2.604 261 c HA 0.331 4.901 4.570 -0.001 0.000 0.396 261 c C -1.386 172.702 174.090 -0.004 0.000 1.282 261 c CA -1.115 55.179 56.329 -0.058 0.000 2.292 261 c CB -0.017 42.459 42.510 -0.056 0.000 2.633 261 c HN 0.291 nan 8.230 nan 0.000 0.620 262 P HA 0.313 nan 4.420 nan 0.000 0.274 262 P C -0.312 176.998 177.300 0.018 0.000 1.237 262 P CA -0.010 63.101 63.100 0.018 0.000 0.793 262 P CB 0.518 32.229 31.700 0.019 0.000 0.977 263 A N 1.284 124.118 122.820 0.024 0.000 2.307 263 A HA 0.059 4.379 4.320 -0.001 0.000 0.271 263 A C 0.257 177.852 177.584 0.019 0.000 1.188 263 A CA 0.016 52.066 52.037 0.023 0.000 0.810 263 A CB -0.732 18.283 19.000 0.025 0.000 1.123 263 A HN 0.666 nan 8.150 nan 0.000 0.509 264 D N -1.792 118.619 120.400 0.018 0.000 2.351 264 D HA 0.418 5.058 4.640 -0.001 0.000 0.251 264 D C 1.170 177.479 176.300 0.016 0.000 1.137 264 D CA 1.163 55.173 54.000 0.016 0.000 0.879 264 D CB 0.297 41.106 40.800 0.016 0.000 1.181 264 D HN 1.236 nan 8.370 nan 0.000 0.448 265 G N 3.490 112.299 108.800 0.015 0.000 2.267 265 G HA2 -0.401 3.559 3.960 -0.001 0.000 0.257 265 G HA3 -0.401 3.559 3.960 -0.001 0.000 0.257 265 G C 1.246 176.156 174.900 0.017 0.000 0.998 265 G CA 0.658 45.767 45.100 0.015 0.000 0.620 265 G HN 0.583 nan 8.290 nan 0.000 0.529 266 R N -0.015 120.496 120.500 0.019 0.000 2.082 266 R HA 0.292 4.631 4.340 -0.001 0.000 0.218 266 R C 1.108 177.424 176.300 0.027 0.000 1.171 266 R CA 1.245 57.358 56.100 0.021 0.000 0.914 266 R CB -0.523 29.790 30.300 0.022 0.000 0.806 266 R HN 0.261 nan 8.270 nan 0.000 0.453 267 V N 3.313 123.246 119.914 0.031 0.000 2.439 267 V HA 0.133 4.252 4.120 -0.001 0.000 0.271 267 V C -0.042 176.078 176.094 0.043 0.000 1.040 267 V CA 0.035 62.360 62.300 0.041 0.000 1.002 267 V CB 0.356 32.204 31.823 0.043 0.000 1.000 267 V HN 0.438 nan 8.190 nan 0.000 0.477 268 R N 3.481 124.014 120.500 0.054 0.000 2.698 268 R HA 0.757 5.097 4.340 -0.001 0.000 0.275 268 R C -0.131 176.218 176.300 0.082 0.000 1.001 268 R CA -0.841 55.293 56.100 0.056 0.000 0.896 268 R CB 1.733 32.059 30.300 0.044 0.000 1.218 268 R HN 0.641 nan 8.270 nan 0.000 0.462 269 G N 2.193 111.046 108.800 0.089 0.000 2.415 269 G HA2 0.536 4.496 3.960 -0.001 0.000 0.269 269 G HA3 0.536 4.496 3.960 -0.001 0.000 0.269 269 G C -0.518 174.456 174.900 0.125 0.000 1.209 269 G CA -0.814 44.361 45.100 0.125 0.000 0.835 269 G HN 0.478 nan 8.290 nan 0.000 0.534 270 I N 1.031 121.706 120.570 0.175 0.000 2.447 270 I HA 0.250 4.419 4.170 -0.001 0.000 0.287 270 I C -0.039 176.215 176.117 0.228 0.000 1.023 270 I CA -0.424 60.975 61.300 0.164 0.000 1.083 270 I CB 2.522 40.605 38.000 0.139 0.000 1.245 270 I HN 0.288 nan 8.210 nan 0.000 0.434 271 T N 4.029 118.689 114.554 0.177 0.000 2.795 271 T HA 0.400 4.750 4.350 -0.001 0.000 0.282 271 T C -1.033 173.806 174.700 0.231 0.000 0.980 271 T CA -0.320 61.892 62.100 0.186 0.000 1.012 271 T CB 0.555 69.478 68.868 0.092 0.000 0.936 271 T HN 0.464 nan 8.240 nan 0.000 0.457 272 H N 2.898 122.073 119.070 0.176 0.000 3.096 272 H HA 0.359 4.914 4.556 -0.001 0.000 0.335 272 H C 0.279 175.686 175.328 0.131 0.000 0.990 272 H CA -0.342 55.788 56.048 0.138 0.000 1.393 272 H CB 0.453 30.295 29.762 0.134 0.000 1.742 272 H HN 0.715 nan 8.280 nan 0.000 0.501 273 N N 4.272 122.679 118.700 -0.490 0.000 2.815 273 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 273 N C -0.679 174.793 175.510 -0.064 0.000 1.114 273 N CA 1.144 54.046 53.050 -0.246 0.000 0.717 273 N CB -0.506 37.936 38.487 -0.076 0.000 1.074 273 N HN 0.969 nan 8.380 nan 0.000 0.555 274 K N -1.364 119.005 120.400 -0.053 0.000 3.391 274 K HA -0.148 4.172 4.320 -0.001 0.000 0.307 274 K C -0.318 176.289 176.600 0.010 0.000 1.304 274 K CA 1.367 57.643 56.287 -0.019 0.000 0.904 274 K CB -1.083 31.405 32.500 -0.019 0.000 1.293 274 K HN 0.402 nan 8.250 nan 0.000 0.470 275 I N 1.620 122.219 120.570 0.047 0.000 2.433 275 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 275 I C -0.281 175.863 176.117 0.045 0.000 1.001 275 I CA -1.180 60.130 61.300 0.017 0.000 1.119 275 I CB 1.447 39.474 38.000 0.045 0.000 1.289 275 I HN -0.084 nan 8.210 nan 0.000 0.438 276 L N 6.885 128.086 121.223 -0.037 0.000 2.295 276 L HA 0.555 4.895 4.340 -0.001 0.000 0.285 276 L C -1.476 175.357 176.870 -0.062 0.000 1.035 276 L CA -0.045 54.823 54.840 0.047 0.000 0.806 276 L CB 1.088 43.202 42.059 0.090 0.000 1.214 276 L HN 0.501 nan 8.230 nan 0.000 0.426 277 W N 2.867 124.216 121.300 0.083 0.000 2.850 277 W HA 0.469 5.129 4.660 -0.000 0.000 0.349 277 W C -0.598 175.956 176.519 0.059 0.000 1.133 277 W CA -0.489 56.896 57.345 0.066 0.000 1.117 277 W CB 1.363 30.856 29.460 0.054 0.000 1.442 277 W HN 0.643 nan 8.180 nan 0.000 0.575 278 D N -0.279 120.355 120.400 0.390 0.000 2.256 278 D HA 0.107 4.747 4.640 -0.001 0.000 0.240 278 D C 0.890 177.308 176.300 0.197 0.000 1.062 278 D CA -0.224 53.912 54.000 0.226 0.000 0.832 278 D CB 1.934 42.840 40.800 0.177 0.000 1.135 278 D HN 0.436 nan 8.370 nan 0.000 0.484 279 S N 2.518 118.294 115.700 0.127 0.000 2.419 279 S HA -0.219 4.250 4.470 -0.001 0.000 0.235 279 S C 1.830 176.453 174.600 0.039 0.000 1.019 279 S CA 1.037 59.278 58.200 0.068 0.000 0.982 279 S CB -0.299 62.931 63.200 0.050 0.000 0.789 279 S HN 0.443 nan 8.310 nan 0.000 0.490 280 S N 1.125 116.859 115.700 0.056 0.000 2.382 280 S HA -0.067 4.402 4.470 -0.001 0.000 0.228 280 S C 1.971 176.588 174.600 0.028 0.000 1.027 280 S CA 1.717 59.940 58.200 0.039 0.000 0.991 280 S CB -0.760 62.471 63.200 0.053 0.000 0.823 280 S HN 0.773 nan 8.310 nan 0.000 0.469 281 T N 1.972 116.562 114.554 0.059 0.000 2.896 281 T HA 0.178 4.528 4.350 -0.001 0.000 0.263 281 T C 1.723 176.373 174.700 -0.084 0.000 1.050 281 T CA 0.535 62.663 62.100 0.047 0.000 1.140 281 T CB -0.168 68.807 68.868 0.179 0.000 0.877 281 T HN 0.230 nan 8.240 nan 0.000 0.457 282 L N 0.753 121.875 121.223 -0.168 0.000 2.083 282 L HA -0.008 4.331 4.340 -0.001 0.000 0.209 282 L C 2.929 179.681 176.870 -0.197 0.000 1.083 282 L CA 1.282 55.916 54.840 -0.342 0.000 0.752 282 L CB -0.828 41.000 42.059 -0.384 0.000 0.899 282 L HN 0.359 nan 8.230 nan 0.000 0.433 283 G N -0.618 108.115 108.800 -0.112 0.000 2.442 283 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 283 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 283 G C 1.669 176.527 174.900 -0.071 0.000 1.141 283 G CA 0.790 45.843 45.100 -0.078 0.000 0.763 283 G HN 0.487 nan 8.290 nan 0.000 0.554 284 A N 0.819 123.602 122.820 -0.062 0.000 2.016 284 A HA 0.199 4.518 4.320 -0.001 0.000 0.217 284 A C 2.287 179.835 177.584 -0.061 0.000 1.162 284 A CA 1.163 53.172 52.037 -0.047 0.000 0.662 284 A CB -0.284 18.702 19.000 -0.023 0.000 0.812 284 A HN 0.725 nan 8.150 nan 0.000 0.450 285 I N -4.197 116.314 120.570 -0.098 0.000 3.860 285 I HA 0.244 4.414 4.170 -0.001 0.000 0.319 285 I C 1.109 177.162 176.117 -0.108 0.000 1.279 285 I CA 0.466 61.706 61.300 -0.101 0.000 1.220 285 I CB 0.070 37.991 38.000 -0.132 0.000 1.027 285 I HN 0.077 nan 8.210 nan 0.000 0.428 286 L N 1.476 122.630 121.223 -0.116 0.000 2.607 286 L HA 0.314 4.653 4.340 -0.001 0.000 0.228 286 L C 0.914 177.739 176.870 -0.075 0.000 1.123 286 L CA -0.036 54.739 54.840 -0.108 0.000 0.890 286 L CB -0.026 41.956 42.059 -0.128 0.000 1.103 286 L HN 0.370 nan 8.230 nan 0.000 0.468 287 M N 0.000 119.564 119.600 -0.060 0.000 2.572 287 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 287 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 287 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 287 M HN 0.000 nan 8.290 nan 0.000 0.411