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_L DATA FIRST_RESID 1 DATA SEQUENCE KEFTLDFSTA KTYVDSLNVI RSAIGTPLQT ISSGGTSLLM IXXXXXDNLF DATA SEQUENCE AVDVRGIDPE EGRFNNLRLI VERNNLYVTG FVNRTNNVFY RFADFSHVTF DATA SEQUENCE PGTTAVTLSG DSSYTTLQRV AGISRTGMQI NRHSLTTSYL DLMSHSGTSL DATA SEQUENCE TQSVARAMLR FVTVTAEALR FRQIQRGFRT TLXXXXXXSY 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 0.000 176.667 176.600 0.111 0.000 0.988 1 K CA 0.000 56.345 56.287 0.096 0.000 0.838 1 K CB 0.000 32.553 32.500 0.088 0.000 1.064 2 E N 0.433 120.469 120.200 -0.274 0.000 2.291 2 E HA 0.479 4.800 4.350 -0.049 0.000 0.276 2 E C -1.209 175.163 176.600 -0.381 0.000 0.896 2 E CA -0.825 55.510 56.400 -0.108 0.000 0.774 2 E CB 1.033 30.771 29.700 0.064 0.000 1.227 2 E HN -0.114 nan 8.360 nan 0.000 0.413 3 F N 0.734 120.779 119.950 0.157 0.000 2.551 3 F HA 0.497 4.995 4.527 -0.048 0.000 0.316 3 F C 0.204 176.087 175.800 0.139 0.000 1.089 3 F CA -1.035 57.027 58.000 0.103 0.000 0.915 3 F CB 2.249 41.279 39.000 0.050 0.000 1.186 3 F HN 0.293 nan 8.300 nan 0.000 0.456 4 T N 2.773 117.508 114.554 0.302 0.000 2.882 4 T HA 0.489 4.809 4.350 -0.049 0.000 0.287 4 T C -0.981 173.881 174.700 0.270 0.000 1.014 4 T CA -0.278 61.973 62.100 0.252 0.000 1.049 4 T CB 1.165 70.142 68.868 0.182 0.000 1.001 4 T HN 0.458 nan 8.240 nan 0.000 0.525 5 L N 2.828 124.240 121.223 0.314 0.000 2.462 5 L HA 0.331 4.641 4.340 -0.049 0.000 0.255 5 L C -0.679 176.454 176.870 0.437 0.000 1.076 5 L CA -0.537 54.508 54.840 0.341 0.000 0.920 5 L CB 0.913 43.266 42.059 0.490 0.000 1.214 5 L HN 0.535 nan 8.230 nan 0.000 0.472 6 D N 3.054 123.621 120.400 0.279 0.000 2.367 6 D HA -0.000 4.610 4.640 -0.049 0.000 0.255 6 D C 0.513 176.978 176.300 0.275 0.000 1.300 6 D CA 0.053 54.223 54.000 0.283 0.000 0.959 6 D CB 0.335 41.237 40.800 0.170 0.000 1.064 6 D HN 0.387 nan 8.370 nan 0.000 0.509 7 F N 1.665 121.688 119.950 0.123 0.000 2.804 7 F HA -0.010 4.488 4.527 -0.049 0.000 0.303 7 F C 2.324 178.131 175.800 0.012 0.000 1.154 7 F CA -0.197 57.842 58.000 0.064 0.000 1.401 7 F CB -0.272 38.746 39.000 0.030 0.000 1.106 7 F HN 0.241 nan 8.300 nan 0.000 0.568 8 S N -0.359 115.453 115.700 0.187 0.000 2.378 8 S HA -0.146 4.294 4.470 -0.049 0.000 0.221 8 S C 1.150 175.778 174.600 0.046 0.000 1.037 8 S CA 1.893 60.151 58.200 0.096 0.000 1.069 8 S CB -0.578 62.669 63.200 0.078 0.000 1.006 8 S HN 0.486 nan 8.310 nan 0.000 0.423 9 T N -2.311 112.267 114.554 0.040 0.000 2.906 9 T HA 0.765 5.085 4.350 -0.049 0.000 0.295 9 T C 0.704 175.412 174.700 0.013 0.000 1.061 9 T CA -0.324 61.781 62.100 0.008 0.000 1.000 9 T CB 1.871 70.743 68.868 0.006 0.000 1.103 9 T HN 0.108 nan 8.240 nan 0.000 0.486 10 A N 1.205 124.016 122.820 -0.015 0.000 2.032 10 A HA -0.083 4.208 4.320 -0.049 0.000 0.221 10 A C 2.066 179.667 177.584 0.028 0.000 1.165 10 A CA 1.539 53.583 52.037 0.013 0.000 0.645 10 A CB -0.837 18.146 19.000 -0.029 0.000 0.807 10 A HN 0.901 nan 8.150 nan 0.000 0.453 11 K N -0.692 119.714 120.400 0.010 0.000 2.365 11 K HA -0.069 4.221 4.320 -0.049 0.000 0.199 11 K C 1.992 178.602 176.600 0.015 0.000 1.045 11 K CA 1.533 57.823 56.287 0.005 0.000 0.962 11 K CB -0.111 32.390 32.500 0.002 0.000 0.759 11 K HN 0.777 nan 8.250 nan 0.000 0.469 12 T N -1.979 112.598 114.554 0.039 0.000 2.953 12 T HA -0.094 4.226 4.350 -0.049 0.000 0.247 12 T C 1.783 176.523 174.700 0.067 0.000 1.029 12 T CA 0.188 62.320 62.100 0.052 0.000 1.144 12 T CB -0.622 68.288 68.868 0.070 0.000 0.870 12 T HN 0.111 nan 8.240 nan 0.000 0.446 13 Y N 2.919 123.160 120.300 -0.098 0.000 2.040 13 Y HA -0.173 4.347 4.550 -0.049 0.000 0.275 13 Y C 2.348 178.165 175.900 -0.138 0.000 1.171 13 Y CA 1.080 59.067 58.100 -0.188 0.000 1.123 13 Y CB -0.989 37.349 38.460 -0.203 0.000 0.963 13 Y HN 0.073 nan 8.280 nan 0.000 0.493 14 V N 0.750 120.552 119.914 -0.188 0.000 2.343 14 V HA -0.289 3.802 4.120 -0.049 0.000 0.247 14 V C 2.294 178.275 176.094 -0.189 0.000 1.051 14 V CA 2.219 64.343 62.300 -0.293 0.000 1.036 14 V CB -0.686 31.044 31.823 -0.154 0.000 0.654 14 V HN 0.427 nan 8.190 nan 0.000 0.451 15 D N 0.045 120.387 120.400 -0.098 0.000 2.144 15 D HA -0.117 4.494 4.640 -0.049 0.000 0.199 15 D C 2.373 178.636 176.300 -0.062 0.000 0.984 15 D CA 1.695 55.657 54.000 -0.063 0.000 0.834 15 D CB 0.078 40.865 40.800 -0.022 0.000 0.955 15 D HN 0.475 nan 8.370 nan 0.000 0.465 16 S N 0.948 116.612 115.700 -0.059 0.000 2.343 16 S HA -0.131 4.310 4.470 -0.049 0.000 0.219 16 S C 2.306 176.842 174.600 -0.106 0.000 1.033 16 S CA 0.616 58.794 58.200 -0.036 0.000 1.014 16 S CB -0.515 62.683 63.200 -0.003 0.000 0.915 16 S HN 0.250 nan 8.310 nan 0.000 0.435 17 L N 2.079 123.181 121.223 -0.202 0.000 1.978 17 L HA -0.246 4.064 4.340 -0.049 0.000 0.218 17 L C 2.467 179.215 176.870 -0.203 0.000 1.075 17 L CA 1.414 56.106 54.840 -0.248 0.000 0.767 17 L CB -1.023 40.820 42.059 -0.360 0.000 0.890 17 L HN 0.326 nan 8.230 nan 0.000 0.434 18 N N -0.190 118.404 118.700 -0.178 0.000 2.111 18 N HA -0.208 4.503 4.740 -0.049 0.000 0.197 18 N C 1.747 177.188 175.510 -0.114 0.000 1.011 18 N CA 1.799 54.768 53.050 -0.136 0.000 0.880 18 N CB -0.517 37.905 38.487 -0.109 0.000 1.031 18 N HN 0.197 nan 8.380 nan 0.000 0.444 19 V N 1.676 121.534 119.914 -0.093 0.000 2.270 19 V HA -0.156 3.934 4.120 -0.049 0.000 0.245 19 V C 2.393 178.409 176.094 -0.130 0.000 1.043 19 V CA 1.172 63.437 62.300 -0.058 0.000 1.014 19 V CB -0.407 31.434 31.823 0.030 0.000 0.645 19 V HN 0.198 nan 8.190 nan 0.000 0.447 20 I N -0.508 119.889 120.570 -0.289 0.000 2.248 20 I HA -0.298 3.842 4.170 -0.049 0.000 0.248 20 I C 2.783 178.650 176.117 -0.416 0.000 1.107 20 I CA 1.680 62.594 61.300 -0.644 0.000 1.373 20 I CB -0.364 37.193 38.000 -0.738 0.000 1.055 20 I HN 0.235 nan 8.210 nan 0.000 0.418 21 R N 0.174 120.514 120.500 -0.267 0.000 2.075 21 R HA -0.125 4.185 4.340 -0.049 0.000 0.230 21 R C 2.459 178.671 176.300 -0.146 0.000 1.140 21 R CA 1.931 57.916 56.100 -0.191 0.000 0.928 21 R CB -0.471 29.732 30.300 -0.161 0.000 0.834 21 R HN 0.224 nan 8.270 nan 0.000 0.429 22 S N 0.601 116.230 115.700 -0.118 0.000 2.440 22 S HA -0.155 4.285 4.470 -0.049 0.000 0.238 22 S C 1.834 176.390 174.600 -0.073 0.000 1.010 22 S CA 1.084 59.236 58.200 -0.080 0.000 0.972 22 S CB -0.138 63.025 63.200 -0.061 0.000 0.774 22 S HN 0.469 nan 8.310 nan 0.000 0.501 23 A N 2.151 124.909 122.820 -0.104 0.000 1.826 23 A HA 0.067 4.358 4.320 -0.049 0.000 0.214 23 A C 1.890 179.412 177.584 -0.103 0.000 1.212 23 A CA 1.264 53.257 52.037 -0.074 0.000 0.605 23 A CB -0.637 18.312 19.000 -0.084 0.000 0.861 23 A HN 0.630 nan 8.150 nan 0.000 0.447 24 I N -2.670 117.783 120.570 -0.194 0.000 3.826 24 I HA 0.528 4.669 4.170 -0.049 0.000 0.319 24 I C 0.431 176.504 176.117 -0.073 0.000 1.394 24 I CA 0.177 61.396 61.300 -0.136 0.000 1.197 24 I CB -0.420 37.476 38.000 -0.174 0.000 1.096 24 I HN 0.204 nan 8.210 nan 0.000 0.409 25 G N 0.357 109.117 108.800 -0.067 0.000 2.698 25 G HA2 0.592 4.522 3.960 -0.049 0.000 0.293 25 G HA3 0.592 4.522 3.960 -0.049 0.000 0.293 25 G C -0.877 173.999 174.900 -0.040 0.000 1.437 25 G CA -0.192 44.881 45.100 -0.044 0.000 0.852 25 G HN 0.240 nan 8.290 nan 0.000 0.499 26 T N -0.823 113.713 114.554 -0.030 0.000 2.927 26 T HA 0.865 5.186 4.350 -0.049 0.000 0.286 26 T C -3.000 171.682 174.700 -0.032 0.000 1.040 26 T CA -2.006 60.077 62.100 -0.028 0.000 1.010 26 T CB 2.835 71.691 68.868 -0.019 0.000 1.177 26 T HN 0.459 nan 8.240 nan 0.000 0.546 27 P HA 0.432 nan 4.420 nan 0.000 0.296 27 P C -0.848 176.434 177.300 -0.029 0.000 1.301 27 P CA -0.738 62.342 63.100 -0.034 0.000 0.862 27 P CB 1.124 32.805 31.700 -0.032 0.000 1.046 28 L N 4.023 125.224 121.223 -0.037 0.000 2.290 28 L HA 0.177 4.487 4.340 -0.049 0.000 0.284 28 L C 1.800 178.652 176.870 -0.030 0.000 1.078 28 L CA -0.383 54.437 54.840 -0.034 0.000 0.815 28 L CB 1.114 43.144 42.059 -0.048 0.000 1.162 28 L HN 0.339 nan 8.230 nan 0.000 0.435 29 Q N 1.313 121.103 119.800 -0.017 0.000 2.436 29 Q HA -0.059 4.251 4.340 -0.049 0.000 0.209 29 Q C 1.548 177.545 176.000 -0.005 0.000 0.965 29 Q CA 0.852 56.649 55.803 -0.009 0.000 0.910 29 Q CB 0.003 28.741 28.738 0.002 0.000 0.980 29 Q HN 0.728 nan 8.270 nan 0.000 0.491 30 T N 1.352 115.897 114.554 -0.015 0.000 2.735 30 T HA 0.067 4.388 4.350 -0.049 0.000 0.256 30 T C 1.187 175.896 174.700 0.014 0.000 1.042 30 T CA 0.474 62.565 62.100 -0.014 0.000 1.147 30 T CB 0.079 68.881 68.868 -0.111 0.000 0.865 30 T HN 0.180 nan 8.240 nan 0.000 0.421 31 I N 1.922 122.475 120.570 -0.029 0.000 2.337 31 I HA 0.529 4.670 4.170 -0.049 0.000 0.291 31 I C -0.093 175.976 176.117 -0.080 0.000 1.046 31 I CA -0.231 61.016 61.300 -0.089 0.000 1.324 31 I CB 0.651 38.553 38.000 -0.162 0.000 1.409 31 I HN 0.116 nan 8.210 nan 0.000 0.494 32 S N 4.596 120.253 115.700 -0.072 0.000 2.679 32 S HA 0.365 4.806 4.470 -0.049 0.000 0.326 32 S C -1.076 173.500 174.600 -0.041 0.000 0.851 32 S CA -0.473 57.693 58.200 -0.056 0.000 0.787 32 S CB 0.995 64.174 63.200 -0.035 0.000 1.027 32 S HN 0.910 nan 8.310 nan 0.000 0.496 33 S N 3.145 118.817 115.700 -0.047 0.000 2.556 33 S HA 0.630 5.070 4.470 -0.049 0.000 0.280 33 S C 0.382 174.962 174.600 -0.034 0.000 1.141 33 S CA 0.632 58.813 58.200 -0.032 0.000 0.883 33 S CB 0.682 63.866 63.200 -0.026 0.000 1.103 33 S HN 2.636 nan 8.310 nan 0.000 0.453 34 G N 1.776 110.561 108.800 -0.025 0.000 2.142 34 G HA2 0.238 4.168 3.960 -0.049 0.000 0.225 34 G HA3 0.238 4.168 3.960 -0.049 0.000 0.225 34 G C 1.513 176.397 174.900 -0.027 0.000 1.015 34 G CA 0.927 46.012 45.100 -0.024 0.000 0.716 34 G HN 2.456 nan 8.290 nan 0.000 0.508 35 G N -2.103 106.681 108.800 -0.026 0.000 2.184 35 G HA2 -0.062 3.869 3.960 -0.049 0.000 0.264 35 G HA3 -0.062 3.869 3.960 -0.049 0.000 0.264 35 G C 0.330 175.209 174.900 -0.035 0.000 0.975 35 G CA 1.014 46.098 45.100 -0.027 0.000 0.642 35 G HN 1.831 nan 8.290 nan 0.000 0.536 36 T N 1.297 115.826 114.554 -0.042 0.000 2.743 36 T HA 0.636 4.956 4.350 -0.049 0.000 0.292 36 T C 0.057 174.722 174.700 -0.059 0.000 0.972 36 T CA 0.025 62.093 62.100 -0.053 0.000 0.967 36 T CB 1.833 70.665 68.868 -0.060 0.000 0.926 36 T HN 0.209 nan 8.240 nan 0.000 0.459 37 S N 2.457 118.122 115.700 -0.059 0.000 2.549 37 S HA 0.571 5.012 4.470 -0.049 0.000 0.297 37 S C -0.003 174.552 174.600 -0.076 0.000 1.115 37 S CA -0.810 57.353 58.200 -0.062 0.000 1.059 37 S CB 1.043 64.214 63.200 -0.048 0.000 1.046 37 S HN 0.672 nan 8.310 nan 0.000 0.506 38 L N 2.973 124.142 121.223 -0.089 0.000 2.472 38 L HA 0.514 4.825 4.340 -0.049 0.000 0.260 38 L C -1.263 175.564 176.870 -0.073 0.000 1.209 38 L CA 0.136 54.919 54.840 -0.096 0.000 0.817 38 L CB 0.302 42.289 42.059 -0.119 0.000 1.106 38 L HN 0.572 nan 8.230 nan 0.000 0.479 39 L N 4.466 125.650 121.223 -0.065 0.000 2.372 39 L HA 0.455 4.765 4.340 -0.049 0.000 0.274 39 L C -0.405 176.445 176.870 -0.034 0.000 0.988 39 L CA -0.178 54.631 54.840 -0.051 0.000 0.833 39 L CB 1.598 43.621 42.059 -0.059 0.000 1.236 39 L HN 0.706 nan 8.230 nan 0.000 0.410 40 M N 4.089 123.671 119.600 -0.031 0.000 2.180 40 M HA 0.397 4.848 4.480 -0.049 0.000 0.358 40 M C 0.169 176.463 176.300 -0.009 0.000 1.233 40 M CA -0.160 55.127 55.300 -0.022 0.000 1.114 40 M CB 0.760 33.342 32.600 -0.031 0.000 1.594 40 M HN 0.473 nan 8.290 nan 0.000 0.467 48 N N 0.125 118.812 118.700 -0.021 0.000 3.308 48 N HA 0.692 5.403 4.740 -0.049 0.000 0.276 48 N C -1.770 173.719 175.510 -0.035 0.000 1.533 48 N CA -0.689 52.373 53.050 0.021 0.000 0.878 48 N CB 0.760 39.312 38.487 0.107 0.000 1.566 48 N HN 0.242 nan 8.380 nan 0.000 0.546 49 L N -0.769 120.458 121.223 0.007 0.000 2.341 49 L HA 0.817 5.128 4.340 -0.049 0.000 0.267 49 L C -1.185 175.683 176.870 -0.003 0.000 1.009 49 L CA -0.937 53.800 54.840 -0.170 0.000 0.819 49 L CB 1.363 43.257 42.059 -0.276 0.000 1.323 49 L HN 0.742 nan 8.230 nan 0.000 0.425 50 F N -0.348 119.575 119.950 -0.045 0.000 2.608 50 F HA 0.900 5.397 4.527 -0.050 0.000 0.309 50 F C -0.585 175.232 175.800 0.027 0.000 1.103 50 F CA -1.556 56.522 58.000 0.129 0.000 0.954 50 F CB 1.119 40.295 39.000 0.294 0.000 1.267 50 F HN 0.503 nan 8.300 nan 0.000 0.444 51 A N 2.668 125.659 122.820 0.285 0.000 2.320 51 A HA 0.670 4.960 4.320 -0.049 0.000 0.287 51 A C -0.892 176.923 177.584 0.385 0.000 1.181 51 A CA -0.680 51.452 52.037 0.157 0.000 0.831 51 A CB 0.653 19.853 19.000 0.333 0.000 1.102 51 A HN 0.775 nan 8.150 nan 0.000 0.513 52 V N 4.339 124.431 119.914 0.297 0.000 2.370 52 V HA 0.203 4.293 4.120 -0.049 0.000 0.279 52 V C -0.393 175.867 176.094 0.276 0.000 1.029 52 V CA -0.608 61.922 62.300 0.383 0.000 0.870 52 V CB 1.284 33.309 31.823 0.337 0.000 0.984 52 V HN 0.871 nan 8.190 nan 0.000 0.451 53 D N 3.650 124.217 120.400 0.280 0.000 2.210 53 D HA 0.286 4.896 4.640 -0.049 0.000 0.249 53 D C -0.385 176.074 176.300 0.266 0.000 1.078 53 D CA -0.174 53.963 54.000 0.227 0.000 0.875 53 D CB 2.612 43.525 40.800 0.189 0.000 1.175 53 D HN 0.232 nan 8.370 nan 0.000 0.440 54 V N 3.779 123.840 119.914 0.244 0.000 2.284 54 V HA 0.158 4.249 4.120 -0.049 0.000 0.260 54 V C 0.436 176.651 176.094 0.201 0.000 1.084 54 V CA -0.319 62.150 62.300 0.282 0.000 0.894 54 V CB 0.170 32.114 31.823 0.202 0.000 1.119 54 V HN 0.364 nan 8.190 nan 0.000 0.484 55 R N 3.820 124.479 120.500 0.267 0.000 2.371 55 R HA 0.652 4.962 4.340 -0.049 0.000 0.312 55 R C 0.428 176.866 176.300 0.230 0.000 0.980 55 R CA 0.288 56.503 56.100 0.192 0.000 0.867 55 R CB 1.155 31.555 30.300 0.167 0.000 1.163 55 R HN 0.697 nan 8.270 nan 0.000 0.492 56 G N 3.674 112.566 108.800 0.153 0.000 3.290 56 G HA2 -0.096 3.834 3.960 -0.049 0.000 0.220 56 G HA3 -0.096 3.834 3.960 -0.049 0.000 0.220 56 G C 0.372 175.339 174.900 0.112 0.000 0.940 56 G CA -0.012 45.191 45.100 0.171 0.000 0.884 56 G HN 0.527 nan 8.290 nan 0.000 0.649 57 I N 0.752 121.309 120.570 -0.022 0.000 2.614 57 I HA 0.169 4.309 4.170 -0.049 0.000 0.258 57 I C 0.638 176.646 176.117 -0.181 0.000 1.189 57 I CA 1.074 62.287 61.300 -0.145 0.000 1.462 57 I CB 0.244 38.039 38.000 -0.342 0.000 1.092 57 I HN 0.100 nan 8.210 nan 0.000 0.442 58 D N 1.038 121.375 120.400 -0.106 0.000 2.402 58 D HA 0.239 4.849 4.640 -0.049 0.000 0.252 58 D C -2.448 173.861 176.300 0.015 0.000 1.294 58 D CA -2.035 51.931 54.000 -0.056 0.000 0.948 58 D CB 1.848 42.659 40.800 0.019 0.000 1.202 58 D HN -0.116 nan 8.370 nan 0.000 0.561 59 P HA 0.237 nan 4.420 nan 0.000 0.231 59 P C 0.080 177.396 177.300 0.027 0.000 1.833 59 P CA 0.040 63.157 63.100 0.028 0.000 1.023 59 P CB 0.499 32.214 31.700 0.025 0.000 1.643 60 E N 0.373 120.591 120.200 0.030 0.000 2.662 60 E HA 0.007 4.328 4.350 -0.049 0.000 0.205 60 E C -0.205 176.414 176.600 0.032 0.000 1.003 60 E CA 0.418 56.834 56.400 0.027 0.000 1.685 60 E CB 0.185 29.898 29.700 0.022 0.000 2.386 60 E HN 0.308 nan 8.360 nan 0.000 1.092 61 E N 0.928 121.153 120.200 0.041 0.000 2.956 61 E HA 0.425 4.746 4.350 -0.049 0.000 0.353 61 E C -0.481 176.162 176.600 0.073 0.000 1.131 61 E CA -0.353 56.074 56.400 0.045 0.000 0.851 61 E CB 0.637 30.360 29.700 0.038 0.000 1.500 61 E HN 0.160 nan 8.360 nan 0.000 0.384 62 G N 1.531 110.379 108.800 0.079 0.000 2.393 62 G HA2 0.190 4.121 3.960 -0.049 0.000 0.311 62 G HA3 0.190 4.121 3.960 -0.049 0.000 0.311 62 G C 0.534 175.493 174.900 0.099 0.000 1.067 62 G CA -0.583 44.603 45.100 0.144 0.000 1.000 62 G HN 0.247 nan 8.290 nan 0.000 0.422 63 R N 1.946 122.473 120.500 0.044 0.000 2.236 63 R HA 0.018 4.328 4.340 -0.049 0.000 0.208 63 R C 0.199 176.305 176.300 -0.323 0.000 1.036 63 R CA 0.335 56.317 56.100 -0.197 0.000 1.001 63 R CB 0.066 30.136 30.300 -0.384 0.000 0.896 63 R HN 0.557 nan 8.270 nan 0.000 0.464 64 F N 1.398 121.148 119.950 -0.334 0.000 2.625 64 F HA 0.071 4.569 4.527 -0.049 0.000 0.373 64 F C 0.474 175.882 175.800 -0.653 0.000 1.158 64 F CA 0.059 57.493 58.000 -0.943 0.000 1.354 64 F CB -0.420 37.903 39.000 -1.129 0.000 1.692 64 F HN -0.106 nan 8.300 nan 0.000 0.634 65 N N 0.053 118.708 118.700 -0.075 0.000 2.200 65 N HA 0.078 4.789 4.740 -0.049 0.000 0.224 65 N C 0.520 176.145 175.510 0.192 0.000 1.179 65 N CA 0.060 53.155 53.050 0.075 0.000 0.877 65 N CB -0.017 38.501 38.487 0.052 0.000 1.072 65 N HN 0.303 nan 8.380 nan 0.000 0.519 66 N N -0.351 118.565 118.700 0.360 0.000 2.230 66 N HA 0.139 4.850 4.740 -0.049 0.000 0.202 66 N C -0.575 175.038 175.510 0.171 0.000 1.119 66 N CA -0.182 53.010 53.050 0.236 0.000 0.851 66 N CB 0.839 39.422 38.487 0.160 0.000 0.990 66 N HN 0.066 nan 8.380 nan 0.000 0.497 67 L N 1.291 122.667 121.223 0.256 0.000 2.418 67 L HA 0.378 4.688 4.340 -0.049 0.000 0.265 67 L C -0.057 176.869 176.870 0.093 0.000 1.143 67 L CA 0.086 54.961 54.840 0.059 0.000 0.809 67 L CB 0.640 42.699 42.059 0.000 0.000 1.124 67 L HN 0.023 nan 8.230 nan 0.000 0.456 68 R N 3.865 124.409 120.500 0.072 0.000 2.563 68 R HA 0.533 4.844 4.340 -0.049 0.000 0.262 68 R C -2.238 174.106 176.300 0.074 0.000 1.128 68 R CA -0.608 55.549 56.100 0.094 0.000 0.969 68 R CB 0.900 31.267 30.300 0.112 0.000 1.251 68 R HN 0.669 nan 8.270 nan 0.000 0.442 69 L N 4.850 126.098 121.223 0.041 0.000 2.329 69 L HA 0.558 4.869 4.340 -0.049 0.000 0.279 69 L C -0.351 176.419 176.870 -0.167 0.000 1.014 69 L CA -1.173 53.669 54.840 0.004 0.000 0.814 69 L CB 1.891 43.979 42.059 0.047 0.000 1.257 69 L HN 0.452 nan 8.230 nan 0.000 0.424 70 I N 3.787 124.193 120.570 -0.274 0.000 2.312 70 I HA 0.347 4.487 4.170 -0.049 0.000 0.290 70 I C 0.033 175.904 176.117 -0.410 0.000 1.008 70 I CA -0.544 60.423 61.300 -0.553 0.000 1.226 70 I CB 1.240 38.710 38.000 -0.883 0.000 1.371 70 I HN 0.155 nan 8.210 nan 0.000 0.468 71 V N 5.684 125.234 119.914 -0.607 0.000 2.483 71 V HA 0.350 4.440 4.120 -0.049 0.000 0.295 71 V C 0.378 176.087 176.094 -0.642 0.000 1.035 71 V CA -0.867 61.097 62.300 -0.560 0.000 0.896 71 V CB 2.285 33.724 31.823 -0.640 0.000 0.986 71 V HN 0.701 nan 8.190 nan 0.000 0.447 72 E N 4.221 124.220 120.200 -0.334 0.000 2.200 72 E HA 0.250 4.571 4.350 -0.049 0.000 0.283 72 E C 0.956 177.449 176.600 -0.178 0.000 1.015 72 E CA -0.452 55.741 56.400 -0.345 0.000 0.819 72 E CB 1.134 30.567 29.700 -0.445 0.000 1.081 72 E HN 0.618 nan 8.360 nan 0.000 0.397 73 R N 4.121 124.572 120.500 -0.083 0.000 2.168 73 R HA -0.284 4.026 4.340 -0.049 0.000 0.242 73 R C 1.538 177.890 176.300 0.087 0.000 1.123 73 R CA 2.937 59.110 56.100 0.122 0.000 0.928 73 R CB -0.207 30.172 30.300 0.131 0.000 0.873 73 R HN 0.694 nan 8.270 nan 0.000 0.434 74 N N -0.687 118.030 118.700 0.028 0.000 2.084 74 N HA -0.103 4.608 4.740 -0.049 0.000 0.190 74 N C 0.764 176.352 175.510 0.130 0.000 1.030 74 N CA 1.288 54.380 53.050 0.070 0.000 0.849 74 N CB -0.018 38.501 38.487 0.054 0.000 1.012 74 N HN 0.399 nan 8.380 nan 0.000 0.423 75 N N 0.678 119.461 118.700 0.137 0.000 2.187 75 N HA 0.181 4.891 4.740 -0.049 0.000 0.212 75 N C -0.532 174.962 175.510 -0.027 0.000 1.152 75 N CA -0.004 53.123 53.050 0.128 0.000 0.872 75 N CB 1.211 39.692 38.487 -0.009 0.000 1.025 75 N HN 0.091 nan 8.380 nan 0.000 0.514 76 L N 1.483 122.706 121.223 0.000 0.000 3.795 76 L HA -0.257 4.054 4.340 -0.049 0.000 0.489 76 L C -1.026 175.782 176.870 -0.105 0.000 1.259 76 L CA 0.541 55.343 54.840 -0.063 0.000 0.765 76 L CB -1.906 40.084 42.059 -0.114 0.000 1.519 76 L HN 0.246 nan 8.230 nan 0.000 0.842 77 Y N -0.538 119.766 120.300 0.007 0.000 2.425 77 Y HA 0.336 4.857 4.550 -0.049 0.000 0.347 77 Y C 0.726 176.584 175.900 -0.070 0.000 0.976 77 Y CA -0.430 57.703 58.100 0.056 0.000 1.190 77 Y CB 1.039 39.630 38.460 0.218 0.000 1.136 77 Y HN -0.025 nan 8.280 nan 0.000 0.517 78 V N 4.459 124.450 119.914 0.128 0.000 2.403 78 V HA -0.059 4.031 4.120 -0.049 0.000 0.265 78 V C 1.237 177.405 176.094 0.123 0.000 1.034 78 V CA 0.759 63.113 62.300 0.090 0.000 1.036 78 V CB 0.178 32.094 31.823 0.155 0.000 1.032 78 V HN 0.992 nan 8.190 nan 0.000 0.478 79 T N 1.729 116.235 114.554 -0.080 0.000 3.023 79 T HA 0.343 4.664 4.350 -0.049 0.000 0.266 79 T C 0.873 175.659 174.700 0.142 0.000 1.093 79 T CA 0.769 62.741 62.100 -0.212 0.000 1.129 79 T CB 0.231 68.804 68.868 -0.491 0.000 0.899 79 T HN 1.172 nan 8.240 nan 0.000 0.491 80 G N 0.900 109.798 108.800 0.163 0.000 2.344 80 G HA2 0.403 4.333 3.960 -0.049 0.000 0.282 80 G HA3 0.403 4.333 3.960 -0.049 0.000 0.282 80 G C -1.852 173.168 174.900 0.200 0.000 1.281 80 G CA -0.586 44.507 45.100 -0.013 0.000 0.877 80 G HN 0.702 nan 8.290 nan 0.000 0.494 81 F N -0.548 119.522 119.950 0.200 0.000 2.556 81 F HA 0.828 5.325 4.527 -0.049 0.000 0.314 81 F C -0.577 175.391 175.800 0.280 0.000 1.106 81 F CA -1.565 56.509 58.000 0.125 0.000 0.911 81 F CB 1.874 40.838 39.000 -0.059 0.000 1.190 81 F HN 0.378 nan 8.300 nan 0.000 0.448 82 V N 2.998 123.099 119.914 0.312 0.000 2.427 82 V HA 0.322 4.412 4.120 -0.049 0.000 0.286 82 V C -0.409 175.867 176.094 0.303 0.000 1.034 82 V CA -0.705 61.756 62.300 0.268 0.000 0.893 82 V CB 1.444 33.327 31.823 0.099 0.000 0.982 82 V HN 0.835 nan 8.190 nan 0.000 0.452 83 N N 4.349 123.244 118.700 0.325 0.000 2.500 83 N HA 0.189 4.899 4.740 -0.049 0.000 0.236 83 N C 1.050 176.649 175.510 0.147 0.000 1.022 83 N CA -0.381 52.810 53.050 0.234 0.000 0.935 83 N CB 0.711 39.385 38.487 0.311 0.000 1.147 83 N HN 0.450 nan 8.380 nan 0.000 0.512 84 R N 1.610 122.178 120.500 0.113 0.000 2.303 84 R HA -0.063 4.248 4.340 -0.049 0.000 0.225 84 R C 0.813 177.155 176.300 0.070 0.000 1.114 84 R CA 0.698 56.852 56.100 0.090 0.000 1.007 84 R CB -0.273 30.083 30.300 0.093 0.000 0.861 84 R HN 0.555 nan 8.270 nan 0.000 0.471 85 T N 1.739 116.335 114.554 0.071 0.000 2.612 85 T HA -0.108 4.213 4.350 -0.049 0.000 0.251 85 T C 1.415 176.144 174.700 0.049 0.000 1.090 85 T CA 1.692 63.824 62.100 0.053 0.000 1.198 85 T CB -0.246 68.650 68.868 0.047 0.000 0.878 85 T HN 0.430 nan 8.240 nan 0.000 0.401 86 N N 1.292 120.028 118.700 0.061 0.000 2.461 86 N HA -0.001 4.710 4.740 -0.049 0.000 0.188 86 N C -0.155 175.382 175.510 0.046 0.000 1.134 86 N CA 0.250 53.330 53.050 0.050 0.000 0.878 86 N CB -1.074 37.449 38.487 0.060 0.000 0.972 86 N HN 0.534 nan 8.380 nan 0.000 0.456 87 N N -0.988 117.750 118.700 0.064 0.000 2.671 87 N HA -0.135 4.575 4.740 -0.049 0.000 0.261 87 N C -1.662 173.874 175.510 0.044 0.000 1.053 87 N CA 0.209 53.293 53.050 0.056 0.000 0.732 87 N CB -0.759 37.744 38.487 0.027 0.000 0.887 87 N HN 0.030 nan 8.380 nan 0.000 0.546 88 V N 2.472 122.424 119.914 0.062 0.000 2.409 88 V HA 0.304 4.395 4.120 -0.049 0.000 0.290 88 V C -0.011 176.047 176.094 -0.060 0.000 1.017 88 V CA -0.692 61.574 62.300 -0.057 0.000 0.841 88 V CB 1.044 32.762 31.823 -0.176 0.000 1.003 88 V HN 0.221 nan 8.190 nan 0.000 0.426 89 F N 6.276 126.083 119.950 -0.237 0.000 2.502 89 F HA 0.415 4.912 4.527 -0.050 0.000 0.371 89 F C -0.482 175.050 175.800 -0.448 0.000 1.083 89 F CA -1.070 56.789 58.000 -0.235 0.000 1.174 89 F CB 0.063 38.995 39.000 -0.112 0.000 1.096 89 F HN 0.438 nan 8.300 nan 0.000 0.545 90 Y N 6.474 126.475 120.300 -0.498 0.000 2.434 90 Y HA 0.393 4.913 4.550 -0.049 0.000 0.341 90 Y C 0.253 175.492 175.900 -1.102 0.000 0.965 90 Y CA -0.552 57.017 58.100 -0.886 0.000 1.205 90 Y CB 0.678 38.322 38.460 -1.361 0.000 1.121 90 Y HN 0.511 nan 8.280 nan 0.000 0.507 91 R N 1.367 121.354 120.500 -0.856 0.000 2.803 91 R HA 0.626 4.937 4.340 -0.049 0.000 0.276 91 R C -1.477 174.595 176.300 -0.380 0.000 0.978 91 R CA -0.882 54.762 56.100 -0.759 0.000 0.939 91 R CB 1.202 30.981 30.300 -0.868 0.000 1.179 91 R HN 0.250 nan 8.270 nan 0.000 0.472 92 F N 1.079 121.011 119.950 -0.029 0.000 2.471 92 F HA 0.199 4.697 4.527 -0.048 0.000 0.353 92 F C 1.749 177.534 175.800 -0.026 0.000 1.113 92 F CA 0.465 58.489 58.000 0.039 0.000 1.262 92 F CB 1.010 40.119 39.000 0.182 0.000 1.146 92 F HN 0.917 nan 8.300 nan 0.000 0.578 93 A N 1.971 124.904 122.820 0.188 0.000 1.997 93 A HA -0.236 4.054 4.320 -0.049 0.000 0.221 93 A C 1.690 179.243 177.584 -0.052 0.000 1.172 93 A CA 1.983 54.044 52.037 0.040 0.000 0.645 93 A CB -0.918 18.101 19.000 0.032 0.000 0.813 93 A HN 0.779 nan 8.150 nan 0.000 0.454 94 D N -2.569 117.747 120.400 -0.140 0.000 2.323 94 D HA 0.117 4.727 4.640 -0.049 0.000 0.239 94 D C -0.213 175.602 176.300 -0.808 0.000 1.129 94 D CA 0.017 53.740 54.000 -0.461 0.000 0.865 94 D CB -0.285 40.162 40.800 -0.588 0.000 0.913 94 D HN 0.371 nan 8.370 nan 0.000 0.517 95 F N 0.392 120.304 119.950 -0.065 0.000 2.697 95 F HA 0.106 4.603 4.527 -0.050 0.000 0.367 95 F C 1.740 177.489 175.800 -0.085 0.000 1.300 95 F CA -0.745 57.187 58.000 -0.113 0.000 1.121 95 F CB 0.085 39.049 39.000 -0.059 0.000 1.188 95 F HN -0.089 nan 8.300 nan 0.000 0.511 96 S N -1.581 114.157 115.700 0.064 0.000 2.465 96 S HA -0.228 4.213 4.470 -0.049 0.000 0.241 96 S C 1.455 176.090 174.600 0.059 0.000 1.000 96 S CA 1.723 59.950 58.200 0.044 0.000 0.964 96 S CB -0.449 62.793 63.200 0.071 0.000 0.763 96 S HN 0.504 nan 8.310 nan 0.000 0.512 97 H N 0.078 119.130 119.070 -0.030 0.000 2.639 97 H HA 0.448 4.974 4.556 -0.049 0.000 0.267 97 H C 0.498 175.851 175.328 0.041 0.000 0.958 97 H CA 0.061 56.104 56.048 -0.010 0.000 1.221 97 H CB -0.002 29.742 29.762 -0.031 0.000 1.446 97 H HN 0.184 nan 8.280 nan 0.000 0.512 98 V N 1.651 121.669 119.914 0.173 0.000 2.843 98 V HA -0.028 4.062 4.120 -0.049 0.000 0.305 98 V C 0.499 176.745 176.094 0.253 0.000 1.120 98 V CA 0.947 63.377 62.300 0.217 0.000 1.254 98 V CB 0.515 32.469 31.823 0.219 0.000 0.901 98 V HN 0.369 nan 8.190 nan 0.000 0.503 99 T N 5.275 120.018 114.554 0.314 0.000 3.237 99 T HA 0.389 4.709 4.350 -0.049 0.000 0.319 99 T C -1.112 173.793 174.700 0.341 0.000 1.037 99 T CA -0.285 62.004 62.100 0.315 0.000 1.048 99 T CB 0.811 69.789 68.868 0.185 0.000 1.081 99 T HN 0.370 nan 8.240 nan 0.000 0.455 100 F N 4.940 124.922 119.950 0.052 0.000 2.436 100 F HA 0.593 5.091 4.527 -0.049 0.000 0.340 100 F C -2.239 173.528 175.800 -0.054 0.000 1.113 100 F CA -2.606 55.327 58.000 -0.111 0.000 1.022 100 F CB 1.297 40.061 39.000 -0.393 0.000 1.128 100 F HN 0.280 nan 8.300 nan 0.000 0.466 101 P HA 0.252 nan 4.420 nan 0.000 0.269 101 P C 0.130 177.262 177.300 -0.281 0.000 1.209 101 P CA 0.701 63.653 63.100 -0.246 0.000 0.776 101 P CB 0.575 32.105 31.700 -0.284 0.000 0.876 102 G N 0.873 109.583 108.800 -0.150 0.000 2.198 102 G HA2 -0.169 3.761 3.960 -0.049 0.000 0.260 102 G HA3 -0.169 3.761 3.960 -0.049 0.000 0.260 102 G C 0.029 174.885 174.900 -0.073 0.000 1.025 102 G CA 0.394 45.425 45.100 -0.115 0.000 0.769 102 G HN 0.851 nan 8.290 nan 0.000 0.507 103 T N -2.013 112.520 114.554 -0.035 0.000 2.912 103 T HA 0.722 5.043 4.350 -0.049 0.000 0.299 103 T C -0.101 174.614 174.700 0.024 0.000 1.052 103 T CA 0.113 62.221 62.100 0.013 0.000 0.996 103 T CB 2.118 71.029 68.868 0.072 0.000 1.070 103 T HN 1.100 nan 8.240 nan 0.000 0.465 104 T N -0.072 114.483 114.554 0.001 0.000 2.909 104 T HA 0.768 5.089 4.350 -0.049 0.000 0.289 104 T C 0.089 174.760 174.700 -0.048 0.000 1.005 104 T CA -0.744 61.338 62.100 -0.029 0.000 1.084 104 T CB 1.150 69.988 68.868 -0.049 0.000 0.975 104 T HN 1.199 nan 8.240 nan 0.000 0.509 105 A N 1.706 124.473 122.820 -0.088 0.000 2.469 105 A HA 0.829 5.120 4.320 -0.049 0.000 0.299 105 A C -0.945 176.480 177.584 -0.265 0.000 1.098 105 A CA -0.871 51.062 52.037 -0.173 0.000 0.737 105 A CB 1.824 20.759 19.000 -0.108 0.000 1.312 105 A HN 0.882 nan 8.150 nan 0.000 0.414 106 V N 0.367 120.046 119.914 -0.393 0.000 2.841 106 V HA 0.564 4.655 4.120 -0.049 0.000 0.310 106 V C -0.330 175.607 176.094 -0.261 0.000 1.090 106 V CA -0.498 61.620 62.300 -0.304 0.000 0.930 106 V CB 2.286 33.902 31.823 -0.344 0.000 1.014 106 V HN 0.926 nan 8.190 nan 0.000 0.425 107 T N 5.431 119.894 114.554 -0.152 0.000 2.749 107 T HA 0.616 4.936 4.350 -0.049 0.000 0.287 107 T C -0.016 174.660 174.700 -0.040 0.000 0.970 107 T CA -0.250 61.778 62.100 -0.121 0.000 0.980 107 T CB 0.714 69.530 68.868 -0.087 0.000 0.924 107 T HN 0.351 nan 8.240 nan 0.000 0.456 108 L N 2.376 123.578 121.223 -0.035 0.000 2.476 108 L HA 0.205 4.516 4.340 -0.049 0.000 0.264 108 L C 1.389 178.290 176.870 0.050 0.000 1.224 108 L CA -0.308 54.551 54.840 0.031 0.000 0.821 108 L CB 0.379 42.432 42.059 -0.011 0.000 1.101 108 L HN 0.702 nan 8.230 nan 0.000 0.488 109 S N -0.688 115.053 115.700 0.068 0.000 2.699 109 S HA 0.496 4.937 4.470 -0.049 0.000 0.251 109 S C 0.155 174.799 174.600 0.072 0.000 1.179 109 S CA -0.241 57.994 58.200 0.057 0.000 1.200 109 S CB -0.404 62.828 63.200 0.053 0.000 0.848 109 S HN 0.823 nan 8.310 nan 0.000 0.472 110 G N 1.075 109.942 108.800 0.111 0.000 2.742 110 G HA2 0.503 4.434 3.960 -0.049 0.000 0.296 110 G HA3 0.503 4.434 3.960 -0.049 0.000 0.296 110 G C -1.585 173.433 174.900 0.197 0.000 1.436 110 G CA -0.807 44.373 45.100 0.133 0.000 0.928 110 G HN 0.279 nan 8.290 nan 0.000 0.520 111 D N -0.857 119.573 120.400 0.051 0.000 2.478 111 D HA 0.330 4.940 4.640 -0.049 0.000 0.263 111 D C 1.343 177.383 176.300 -0.433 0.000 1.153 111 D CA 0.064 54.019 54.000 -0.075 0.000 1.038 111 D CB 1.547 42.262 40.800 -0.142 0.000 1.120 111 D HN 0.422 nan 8.370 nan 0.000 0.564 112 S N -1.124 114.168 115.700 -0.679 0.000 2.562 112 S HA -0.004 4.436 4.470 -0.049 0.000 0.221 112 S C 1.008 175.295 174.600 -0.522 0.000 0.975 112 S CA -0.054 57.510 58.200 -1.060 0.000 0.918 112 S CB -0.759 62.045 63.200 -0.659 0.000 0.772 112 S HN 0.624 nan 8.310 nan 0.000 0.531 113 S N 1.050 116.572 115.700 -0.295 0.000 2.552 113 S HA 0.117 4.558 4.470 -0.049 0.000 0.289 113 S C 0.648 175.192 174.600 -0.093 0.000 1.304 113 S CA -0.498 57.608 58.200 -0.156 0.000 1.063 113 S CB -0.109 63.051 63.200 -0.066 0.000 0.848 113 S HN 0.293 nan 8.310 nan 0.000 0.499 114 Y N 3.171 123.454 120.300 -0.029 0.000 2.315 114 Y HA -0.108 4.412 4.550 -0.050 0.000 0.288 114 Y C 2.786 178.681 175.900 -0.008 0.000 1.154 114 Y CA 1.648 59.741 58.100 -0.011 0.000 1.229 114 Y CB -1.344 37.123 38.460 0.011 0.000 0.980 114 Y HN 0.823 nan 8.280 nan 0.000 0.540 115 T N -2.085 112.557 114.554 0.147 0.000 2.777 115 T HA -0.146 4.174 4.350 -0.049 0.000 0.266 115 T C 1.903 176.634 174.700 0.051 0.000 1.040 115 T CA 1.877 64.026 62.100 0.082 0.000 1.141 115 T CB -0.630 68.272 68.868 0.057 0.000 0.868 115 T HN 0.300 nan 8.240 nan 0.000 0.444 116 T N 2.361 116.929 114.554 0.024 0.000 2.857 116 T HA 0.177 4.497 4.350 -0.049 0.000 0.266 116 T C 1.940 176.664 174.700 0.040 0.000 1.048 116 T CA 0.515 62.625 62.100 0.017 0.000 1.139 116 T CB -0.298 68.563 68.868 -0.013 0.000 0.874 116 T HN 0.175 nan 8.240 nan 0.000 0.455 117 L N 0.635 121.885 121.223 0.045 0.000 2.217 117 L HA -0.019 4.291 4.340 -0.049 0.000 0.211 117 L C 2.625 179.556 176.870 0.101 0.000 1.107 117 L CA 1.384 56.275 54.840 0.085 0.000 0.783 117 L CB -0.427 41.689 42.059 0.094 0.000 0.919 117 L HN 0.367 nan 8.230 nan 0.000 0.442 118 Q N -1.044 118.814 119.800 0.098 0.000 2.302 118 Q HA -0.084 4.227 4.340 -0.049 0.000 0.202 118 Q C 2.250 178.279 176.000 0.048 0.000 0.936 118 Q CA 0.383 56.229 55.803 0.071 0.000 0.886 118 Q CB 0.309 29.082 28.738 0.058 0.000 0.986 118 Q HN 0.295 nan 8.270 nan 0.000 0.487 119 R N -0.100 120.428 120.500 0.047 0.000 2.081 119 R HA -0.110 4.201 4.340 -0.049 0.000 0.235 119 R C 1.998 178.320 176.300 0.038 0.000 1.131 119 R CA 1.343 57.465 56.100 0.036 0.000 0.960 119 R CB 0.031 30.350 30.300 0.032 0.000 0.856 119 R HN 0.132 nan 8.270 nan 0.000 0.436 120 V N 0.288 120.231 119.914 0.048 0.000 2.446 120 V HA -0.078 4.012 4.120 -0.049 0.000 0.244 120 V C 2.393 178.518 176.094 0.052 0.000 1.039 120 V CA 1.506 63.838 62.300 0.052 0.000 1.045 120 V CB -0.626 31.236 31.823 0.064 0.000 0.681 120 V HN 0.371 nan 8.190 nan 0.000 0.459 121 A N 0.085 122.942 122.820 0.061 0.000 2.032 121 A HA 0.024 4.315 4.320 -0.049 0.000 0.221 121 A C 2.269 179.877 177.584 0.040 0.000 1.165 121 A CA 1.823 53.894 52.037 0.056 0.000 0.645 121 A CB -1.020 18.018 19.000 0.064 0.000 0.807 121 A HN 1.336 nan 8.150 nan 0.000 0.453 122 G N -1.252 107.569 108.800 0.035 0.000 2.189 122 G HA2 -0.280 3.651 3.960 -0.049 0.000 0.267 122 G HA3 -0.280 3.651 3.960 -0.049 0.000 0.267 122 G C 0.278 175.188 174.900 0.017 0.000 0.975 122 G CA 0.661 45.776 45.100 0.024 0.000 0.644 122 G HN 1.512 nan 8.290 nan 0.000 0.537 123 I N -1.680 118.900 120.570 0.017 0.000 2.740 123 I HA 0.856 4.997 4.170 -0.049 0.000 0.303 123 I C 0.071 176.186 176.117 -0.003 0.000 1.044 123 I CA -0.668 60.635 61.300 0.005 0.000 1.064 123 I CB 2.391 40.394 38.000 0.004 0.000 1.249 123 I HN 0.308 nan 8.210 nan 0.000 0.433 124 S N 4.337 120.025 115.700 -0.020 0.000 2.475 124 S HA 0.453 4.894 4.470 -0.049 0.000 0.298 124 S C 0.844 175.406 174.600 -0.064 0.000 1.119 124 S CA -0.799 57.379 58.200 -0.037 0.000 1.085 124 S CB 1.984 65.163 63.200 -0.035 0.000 1.028 124 S HN 0.789 nan 8.310 nan 0.000 0.489 125 R N 1.596 122.037 120.500 -0.098 0.000 2.154 125 R HA -0.068 4.243 4.340 -0.049 0.000 0.248 125 R C 0.261 176.489 176.300 -0.121 0.000 1.155 125 R CA 1.298 57.312 56.100 -0.143 0.000 0.979 125 R CB -1.032 29.119 30.300 -0.249 0.000 0.869 125 R HN 0.717 nan 8.270 nan 0.000 0.452 126 T N -0.057 114.439 114.554 -0.096 0.000 2.727 126 T HA 0.350 4.671 4.350 -0.049 0.000 0.295 126 T C 1.035 175.687 174.700 -0.079 0.000 0.915 126 T CA 0.523 62.572 62.100 -0.084 0.000 1.066 126 T CB 1.363 70.192 68.868 -0.065 0.000 0.891 126 T HN 0.508 nan 8.240 nan 0.000 0.516 127 G N 3.833 112.575 108.800 -0.097 0.000 2.313 127 G HA2 -0.264 3.667 3.960 -0.049 0.000 0.215 127 G HA3 -0.264 3.667 3.960 -0.049 0.000 0.215 127 G C 0.317 175.139 174.900 -0.130 0.000 1.023 127 G CA -0.096 44.946 45.100 -0.098 0.000 0.626 127 G HN 0.830 nan 8.290 nan 0.000 0.503 128 M N 2.740 122.263 119.600 -0.129 0.000 2.274 128 M HA 0.304 4.754 4.480 -0.049 0.000 0.377 128 M C 0.466 176.637 176.300 -0.215 0.000 1.428 128 M CA 0.813 56.033 55.300 -0.133 0.000 0.907 128 M CB 0.203 32.738 32.600 -0.108 0.000 1.974 128 M HN 0.509 nan 8.290 nan 0.000 0.479 129 Q N 5.744 125.445 119.800 -0.166 0.000 2.353 129 Q HA 0.670 4.981 4.340 -0.049 0.000 0.268 129 Q C -1.211 174.741 176.000 -0.080 0.000 1.045 129 Q CA -0.884 54.803 55.803 -0.193 0.000 0.811 129 Q CB 1.913 30.578 28.738 -0.122 0.000 1.305 129 Q HN 0.792 nan 8.270 nan 0.000 0.447 130 I N 1.712 122.277 120.570 -0.008 0.000 3.062 130 I HA 0.512 4.652 4.170 -0.049 0.000 0.316 130 I C -0.548 175.696 176.117 0.212 0.000 1.041 130 I CA -1.009 60.380 61.300 0.149 0.000 1.069 130 I CB 1.571 39.737 38.000 0.276 0.000 1.300 130 I HN 0.884 nan 8.210 nan 0.000 0.518 131 N N 0.072 118.905 118.700 0.223 0.000 3.951 131 N HA 0.148 4.859 4.740 -0.049 0.000 0.222 131 N C -0.253 175.314 175.510 0.095 0.000 1.352 131 N CA -0.950 52.176 53.050 0.126 0.000 0.852 131 N CB 0.647 39.179 38.487 0.076 0.000 1.444 131 N HN 0.348 nan 8.380 nan 0.000 0.473 132 R N -0.824 119.693 120.500 0.028 0.000 2.127 132 R HA -0.138 4.173 4.340 -0.049 0.000 0.238 132 R C 1.759 178.028 176.300 -0.052 0.000 1.134 132 R CA 1.696 57.786 56.100 -0.016 0.000 0.975 132 R CB -0.521 29.753 30.300 -0.044 0.000 0.865 132 R HN 0.696 nan 8.270 nan 0.000 0.447 133 H N -0.435 118.596 119.070 -0.065 0.000 2.261 133 H HA -0.079 4.447 4.556 -0.049 0.000 0.301 133 H C 1.893 177.186 175.328 -0.058 0.000 1.067 133 H CA 2.125 58.131 56.048 -0.069 0.000 1.297 133 H CB -0.289 29.448 29.762 -0.043 0.000 1.377 133 H HN 0.337 nan 8.280 nan 0.000 0.492 134 S N 0.327 116.053 115.700 0.042 0.000 2.465 134 S HA -0.124 4.317 4.470 -0.049 0.000 0.241 134 S C 2.234 176.775 174.600 -0.099 0.000 1.000 134 S CA 1.122 59.325 58.200 0.005 0.000 0.964 134 S CB -0.545 62.692 63.200 0.063 0.000 0.763 134 S HN 0.319 nan 8.310 nan 0.000 0.512 135 L N 1.508 122.644 121.223 -0.144 0.000 2.131 135 L HA 0.095 4.405 4.340 -0.049 0.000 0.206 135 L C 2.593 179.346 176.870 -0.195 0.000 1.087 135 L CA 1.702 56.379 54.840 -0.270 0.000 0.767 135 L CB -0.890 41.031 42.059 -0.230 0.000 0.917 135 L HN 0.287 nan 8.230 nan 0.000 0.441 136 T N -1.395 113.006 114.554 -0.254 0.000 2.809 136 T HA -0.121 4.200 4.350 -0.049 0.000 0.260 136 T C 1.681 176.319 174.700 -0.103 0.000 1.039 136 T CA 1.651 63.565 62.100 -0.310 0.000 1.141 136 T CB -0.300 68.224 68.868 -0.573 0.000 0.869 136 T HN 0.399 nan 8.240 nan 0.000 0.437 137 T N 2.041 116.461 114.554 -0.224 0.000 2.570 137 T HA -0.186 4.135 4.350 -0.049 0.000 0.266 137 T C 2.306 177.040 174.700 0.057 0.000 1.071 137 T CA 1.680 63.728 62.100 -0.086 0.000 1.172 137 T CB -0.868 67.944 68.868 -0.092 0.000 0.864 137 T HN 0.251 nan 8.240 nan 0.000 0.421 138 S N 0.381 116.126 115.700 0.075 0.000 2.393 138 S HA -0.232 4.209 4.470 -0.049 0.000 0.235 138 S C 1.701 176.437 174.600 0.226 0.000 1.061 138 S CA 2.027 60.341 58.200 0.190 0.000 1.129 138 S CB -0.729 62.647 63.200 0.294 0.000 1.011 138 S HN 0.623 nan 8.310 nan 0.000 0.436 139 Y N 2.106 122.546 120.300 0.232 0.000 2.151 139 Y HA -0.209 4.311 4.550 -0.049 0.000 0.284 139 Y C 1.788 177.717 175.900 0.048 0.000 1.166 139 Y CA 1.660 59.840 58.100 0.134 0.000 1.163 139 Y CB -0.458 38.144 38.460 0.236 0.000 0.974 139 Y HN 0.213 nan 8.280 nan 0.000 0.511 140 L N -0.142 121.227 121.223 0.242 0.000 1.950 140 L HA -0.226 4.084 4.340 -0.049 0.000 0.210 140 L C 2.053 178.868 176.870 -0.092 0.000 1.079 140 L CA 1.715 56.608 54.840 0.088 0.000 0.754 140 L CB -1.046 41.131 42.059 0.197 0.000 0.889 140 L HN 0.029 nan 8.230 nan 0.000 0.433 141 D N 0.145 120.519 120.400 -0.042 0.000 2.311 141 D HA -0.224 4.387 4.640 -0.049 0.000 0.204 141 D C 2.122 178.323 176.300 -0.164 0.000 1.000 141 D CA 1.291 55.249 54.000 -0.070 0.000 0.910 141 D CB -0.184 40.599 40.800 -0.029 0.000 0.900 141 D HN 0.291 nan 8.370 nan 0.000 0.463 142 L N -0.903 120.135 121.223 -0.309 0.000 2.200 142 L HA 0.012 4.323 4.340 -0.049 0.000 0.200 142 L C 2.023 178.580 176.870 -0.523 0.000 1.072 142 L CA 0.245 54.738 54.840 -0.580 0.000 0.787 142 L CB -0.116 41.442 42.059 -0.834 0.000 0.957 142 L HN 0.021 nan 8.230 nan 0.000 0.459 143 M N 0.086 119.389 119.600 -0.495 0.000 2.202 143 M HA -0.153 4.297 4.480 -0.049 0.000 0.262 143 M C 2.618 178.799 176.300 -0.199 0.000 1.063 143 M CA 1.865 56.933 55.300 -0.387 0.000 1.097 143 M CB -1.274 31.045 32.600 -0.467 0.000 1.382 143 M HN 0.350 nan 8.290 nan 0.000 0.413 144 S N -1.168 114.433 115.700 -0.165 0.000 2.453 144 S HA -0.097 4.343 4.470 -0.049 0.000 0.231 144 S C 1.064 175.627 174.600 -0.062 0.000 1.005 144 S CA 0.220 58.369 58.200 -0.084 0.000 0.949 144 S CB -0.690 62.477 63.200 -0.054 0.000 0.774 144 S HN 0.557 nan 8.310 nan 0.000 0.510 145 H N 2.355 121.306 119.070 -0.198 0.000 2.722 145 H HA 0.421 4.948 4.556 -0.049 0.000 0.328 145 H C -0.637 174.578 175.328 -0.189 0.000 1.067 145 H CA 0.776 56.704 56.048 -0.199 0.000 1.447 145 H CB 0.824 30.418 29.762 -0.279 0.000 1.469 145 H HN 0.459 nan 8.280 nan 0.000 0.544 146 S N 3.766 119.176 115.700 -0.483 0.000 2.677 146 S HA 0.669 5.109 4.470 -0.049 0.000 0.283 146 S C -0.250 174.129 174.600 -0.368 0.000 1.159 146 S CA 0.068 58.169 58.200 -0.165 0.000 1.001 146 S CB 1.803 64.985 63.200 -0.029 0.000 1.032 146 S HN 1.113 nan 8.310 nan 0.000 0.487 147 G N 0.981 109.738 108.800 -0.071 0.000 2.340 147 G HA2 0.271 4.201 3.960 -0.049 0.000 0.282 147 G HA3 0.271 4.201 3.960 -0.049 0.000 0.282 147 G C -0.039 174.985 174.900 0.207 0.000 1.312 147 G CA 0.107 45.159 45.100 -0.080 0.000 0.942 147 G HN 1.013 nan 8.290 nan 0.000 0.495 148 T N -0.390 114.257 114.554 0.156 0.000 2.969 148 T HA 0.325 4.645 4.350 -0.049 0.000 0.250 148 T C 1.450 176.273 174.700 0.206 0.000 1.021 148 T CA 1.504 63.713 62.100 0.182 0.000 1.003 148 T CB -0.599 68.318 68.868 0.082 0.000 1.040 148 T HN 1.441 nan 8.240 nan 0.000 0.492 149 S N 2.618 118.455 115.700 0.228 0.000 2.549 149 S HA 0.336 4.776 4.470 -0.049 0.000 0.283 149 S C -0.030 174.686 174.600 0.192 0.000 1.320 149 S CA -0.654 57.662 58.200 0.194 0.000 1.058 149 S CB 0.770 64.059 63.200 0.148 0.000 0.882 149 S HN 0.241 nan 8.310 nan 0.000 0.498 150 L N 4.277 125.559 121.223 0.097 0.000 2.399 150 L HA 0.251 4.562 4.340 -0.049 0.000 0.257 150 L C 0.656 177.555 176.870 0.049 0.000 1.236 150 L CA -0.057 54.812 54.840 0.048 0.000 1.144 150 L CB -1.082 41.038 42.059 0.101 0.000 1.379 150 L HN 0.956 nan 8.230 nan 0.000 0.414 151 T N -0.318 114.254 114.554 0.030 0.000 2.903 151 T HA 0.003 4.324 4.350 -0.049 0.000 0.314 151 T C 1.021 175.741 174.700 0.034 0.000 1.078 151 T CA 0.342 62.472 62.100 0.051 0.000 1.114 151 T CB 0.508 69.433 68.868 0.095 0.000 0.987 151 T HN 0.701 nan 8.240 nan 0.000 0.548 152 Q N 1.066 120.891 119.800 0.043 0.000 2.234 152 Q HA -0.166 4.145 4.340 -0.049 0.000 0.206 152 Q C 2.181 178.204 176.000 0.037 0.000 0.980 152 Q CA 1.841 57.669 55.803 0.042 0.000 0.869 152 Q CB -0.392 28.369 28.738 0.038 0.000 0.912 152 Q HN 0.776 nan 8.270 nan 0.000 0.436 153 S N -1.043 114.672 115.700 0.024 0.000 2.425 153 S HA -0.018 4.422 4.470 -0.049 0.000 0.225 153 S C 1.736 176.326 174.600 -0.017 0.000 1.024 153 S CA 0.783 58.990 58.200 0.011 0.000 0.951 153 S CB 0.049 63.255 63.200 0.010 0.000 0.796 153 S HN 0.366 nan 8.310 nan 0.000 0.498 154 V N 2.222 122.106 119.914 -0.051 0.000 2.667 154 V HA 0.019 4.110 4.120 -0.049 0.000 0.252 154 V C 2.766 178.882 176.094 0.037 0.000 1.065 154 V CA 1.274 63.516 62.300 -0.097 0.000 1.083 154 V CB -1.303 30.381 31.823 -0.232 0.000 0.692 154 V HN 0.569 nan 8.190 nan 0.000 0.468 155 A N 0.937 123.797 122.820 0.067 0.000 1.834 155 A HA -0.248 4.043 4.320 -0.049 0.000 0.216 155 A C 2.378 180.033 177.584 0.118 0.000 1.203 155 A CA 2.114 54.221 52.037 0.116 0.000 0.621 155 A CB -0.575 18.480 19.000 0.092 0.000 0.841 155 A HN 0.465 nan 8.150 nan 0.000 0.446 156 R N -0.487 120.063 120.500 0.084 0.000 2.105 156 R HA -0.094 4.216 4.340 -0.049 0.000 0.239 156 R C 2.406 178.769 176.300 0.105 0.000 1.135 156 R CA 1.346 57.495 56.100 0.081 0.000 0.967 156 R CB -0.502 29.830 30.300 0.054 0.000 0.861 156 R HN 0.546 nan 8.270 nan 0.000 0.442 157 A N 0.524 123.412 122.820 0.113 0.000 1.898 157 A HA -0.150 4.140 4.320 -0.049 0.000 0.216 157 A C 2.019 179.790 177.584 0.312 0.000 1.181 157 A CA 1.155 53.317 52.037 0.208 0.000 0.620 157 A CB -0.293 18.789 19.000 0.138 0.000 0.819 157 A HN 0.092 nan 8.150 nan 0.000 0.442 158 M N -0.107 119.624 119.600 0.218 0.000 2.065 158 M HA -0.078 4.372 4.480 -0.049 0.000 0.259 158 M C 2.100 178.571 176.300 0.286 0.000 1.069 158 M CA 1.179 56.645 55.300 0.277 0.000 1.110 158 M CB -1.308 31.495 32.600 0.338 0.000 1.328 158 M HN 0.405 nan 8.290 nan 0.000 0.405 159 L N -1.119 120.249 121.223 0.240 0.000 1.990 159 L HA -0.321 3.990 4.340 -0.049 0.000 0.213 159 L C 2.640 179.631 176.870 0.203 0.000 1.072 159 L CA 1.637 56.625 54.840 0.247 0.000 0.755 159 L CB -0.536 41.625 42.059 0.170 0.000 0.889 159 L HN 0.327 nan 8.230 nan 0.000 0.432 160 R N -1.013 119.571 120.500 0.141 0.000 2.070 160 R HA -0.169 4.142 4.340 -0.049 0.000 0.233 160 R C 2.273 178.588 176.300 0.025 0.000 1.137 160 R CA 1.663 57.784 56.100 0.035 0.000 0.945 160 R CB -0.463 29.809 30.300 -0.047 0.000 0.845 160 R HN 0.173 nan 8.270 nan 0.000 0.430 161 F N 0.176 120.160 119.950 0.056 0.000 2.171 161 F HA -0.207 4.290 4.527 -0.049 0.000 0.300 161 F C 2.419 178.284 175.800 0.108 0.000 1.090 161 F CA 1.032 59.080 58.000 0.079 0.000 1.293 161 F CB -0.435 38.609 39.000 0.073 0.000 1.013 161 F HN -0.177 nan 8.300 nan 0.000 0.486 162 V N -0.540 119.560 119.914 0.309 0.000 2.287 162 V HA -0.334 3.757 4.120 -0.049 0.000 0.248 162 V C 2.294 178.495 176.094 0.177 0.000 1.053 162 V CA 2.472 64.908 62.300 0.226 0.000 1.027 162 V CB -0.916 31.030 31.823 0.204 0.000 0.646 162 V HN 0.376 nan 8.190 nan 0.000 0.447 163 T N 0.452 115.103 114.554 0.161 0.000 2.759 163 T HA -0.164 4.157 4.350 -0.049 0.000 0.269 163 T C 1.642 176.355 174.700 0.022 0.000 1.042 163 T CA 1.962 64.121 62.100 0.099 0.000 1.140 163 T CB -0.221 68.681 68.868 0.057 0.000 0.864 163 T HN 0.555 nan 8.240 nan 0.000 0.455 164 V N -1.018 118.876 119.914 -0.035 0.000 3.647 164 V HA 0.198 4.289 4.120 -0.049 0.000 0.279 164 V C 1.704 177.886 176.094 0.148 0.000 1.314 164 V CA 0.533 62.787 62.300 -0.076 0.000 1.125 164 V CB -0.595 30.923 31.823 -0.509 0.000 0.907 164 V HN 0.311 nan 8.190 nan 0.000 0.434 165 T N 0.931 115.585 114.554 0.167 0.000 3.395 165 T HA 0.407 4.727 4.350 -0.049 0.000 0.230 165 T C 2.065 176.799 174.700 0.057 0.000 0.958 165 T CA 1.153 63.358 62.100 0.174 0.000 1.377 165 T CB -0.352 68.658 68.868 0.236 0.000 1.124 165 T HN 0.527 nan 8.240 nan 0.000 0.425 166 A N 1.838 124.676 122.820 0.031 0.000 1.835 166 A HA -0.031 4.260 4.320 -0.049 0.000 0.213 166 A C 2.250 179.758 177.584 -0.126 0.000 1.210 166 A CA 1.049 53.044 52.037 -0.071 0.000 0.605 166 A CB -0.672 18.278 19.000 -0.083 0.000 0.860 166 A HN 0.364 nan 8.150 nan 0.000 0.447 167 E N 0.226 120.406 120.200 -0.033 0.000 2.114 167 E HA -0.225 4.095 4.350 -0.049 0.000 0.199 167 E C 2.054 178.664 176.600 0.017 0.000 1.008 167 E CA 1.541 57.955 56.400 0.024 0.000 0.810 167 E CB -0.561 29.231 29.700 0.155 0.000 0.739 167 E HN 0.581 nan 8.360 nan 0.000 0.456 168 A N 0.237 123.059 122.820 0.003 0.000 2.178 168 A HA 0.009 4.300 4.320 -0.049 0.000 0.211 168 A C 2.041 179.549 177.584 -0.125 0.000 1.157 168 A CA 0.150 52.179 52.037 -0.013 0.000 0.780 168 A CB -0.104 18.926 19.000 0.051 0.000 0.828 168 A HN 0.122 nan 8.150 nan 0.000 0.476 169 L N -0.239 120.888 121.223 -0.160 0.000 2.109 169 L HA 0.017 4.327 4.340 -0.049 0.000 0.207 169 L C 2.368 179.064 176.870 -0.291 0.000 1.086 169 L CA 1.628 56.341 54.840 -0.212 0.000 0.760 169 L CB -0.571 41.383 42.059 -0.176 0.000 0.910 169 L HN 0.350 nan 8.230 nan 0.000 0.437 170 R N -1.910 118.320 120.500 -0.450 0.000 2.052 170 R HA 0.029 4.339 4.340 -0.049 0.000 0.224 170 R C 0.079 175.947 176.300 -0.720 0.000 1.149 170 R CA 0.557 56.220 56.100 -0.729 0.000 0.962 170 R CB -0.186 29.287 30.300 -1.378 0.000 0.856 170 R HN 0.083 nan 8.270 nan 0.000 0.433 171 F N 1.704 121.557 119.950 -0.161 0.000 2.406 171 F HA 0.281 4.777 4.527 -0.051 0.000 0.358 171 F C 1.394 177.143 175.800 -0.085 0.000 1.161 171 F CA -0.786 57.160 58.000 -0.090 0.000 1.185 171 F CB 0.579 39.543 39.000 -0.061 0.000 1.421 171 F HN -0.099 nan 8.300 nan 0.000 0.576 172 R N 1.667 122.172 120.500 0.009 0.000 2.226 172 R HA -0.254 4.056 4.340 -0.049 0.000 0.246 172 R C 2.041 178.350 176.300 0.014 0.000 1.161 172 R CA 1.856 57.941 56.100 -0.025 0.000 0.997 172 R CB -0.119 30.149 30.300 -0.053 0.000 0.870 172 R HN 0.756 nan 8.270 nan 0.000 0.465 173 Q N -0.134 119.713 119.800 0.078 0.000 2.297 173 Q HA -0.082 4.228 4.340 -0.049 0.000 0.204 173 Q C 1.613 177.631 176.000 0.029 0.000 0.962 173 Q CA 1.117 56.953 55.803 0.055 0.000 0.879 173 Q CB 0.111 28.896 28.738 0.079 0.000 0.947 173 Q HN 0.528 nan 8.270 nan 0.000 0.462 174 I N 0.478 121.087 120.570 0.064 0.000 3.228 174 I HA -0.136 4.005 4.170 -0.049 0.000 0.279 174 I C 2.456 178.573 176.117 -0.001 0.000 1.221 174 I CA 0.439 61.749 61.300 0.016 0.000 1.458 174 I CB 0.039 38.095 38.000 0.094 0.000 1.105 174 I HN 0.413 nan 8.210 nan 0.000 0.445 175 Q N 1.283 121.095 119.800 0.020 0.000 2.033 175 Q HA -0.195 4.115 4.340 -0.049 0.000 0.196 175 Q C 2.216 178.244 176.000 0.045 0.000 0.970 175 Q CA 0.953 56.790 55.803 0.057 0.000 0.828 175 Q CB -0.347 28.311 28.738 -0.132 0.000 0.895 175 Q HN 0.266 nan 8.270 nan 0.000 0.440 176 R N -0.075 120.412 120.500 -0.022 0.000 2.174 176 R HA -0.168 4.142 4.340 -0.049 0.000 0.253 176 R C 2.130 178.390 176.300 -0.066 0.000 1.165 176 R CA 1.660 57.738 56.100 -0.037 0.000 0.984 176 R CB -0.394 29.886 30.300 -0.032 0.000 0.873 176 R HN 0.564 nan 8.270 nan 0.000 0.456 177 G N -1.106 107.615 108.800 -0.131 0.000 2.545 177 G HA2 -0.185 3.745 3.960 -0.049 0.000 0.212 177 G HA3 -0.185 3.745 3.960 -0.049 0.000 0.212 177 G C 1.031 175.688 174.900 -0.404 0.000 1.144 177 G CA -0.157 44.784 45.100 -0.265 0.000 0.813 177 G HN 0.280 nan 8.290 nan 0.000 0.531 178 F N 1.781 121.406 119.950 -0.542 0.000 2.094 178 F HA 0.174 4.672 4.527 -0.049 0.000 0.291 178 F C 2.580 178.304 175.800 -0.127 0.000 1.109 178 F CA 1.134 58.921 58.000 -0.355 0.000 1.221 178 F CB -0.413 38.472 39.000 -0.191 0.000 1.014 178 F HN 0.049 nan 8.300 nan 0.000 0.473 179 R N 0.336 120.775 120.500 -0.101 0.000 2.265 179 R HA -0.301 4.009 4.340 -0.049 0.000 0.268 179 R C 1.998 178.169 176.300 -0.215 0.000 1.178 179 R CA 2.565 58.614 56.100 -0.085 0.000 1.005 179 R CB -1.182 29.175 30.300 0.096 0.000 0.891 179 R HN 0.595 nan 8.270 nan 0.000 0.472 180 T N -2.297 112.139 114.554 -0.198 0.000 2.595 180 T HA -0.139 4.182 4.350 -0.049 0.000 0.264 180 T C 1.850 176.421 174.700 -0.216 0.000 1.058 180 T CA 2.022 64.031 62.100 -0.153 0.000 1.166 180 T CB -1.120 67.686 68.868 -0.102 0.000 0.863 180 T HN 0.279 nan 8.240 nan 0.000 0.415 181 T N 2.659 117.041 114.554 -0.287 0.000 2.950 181 T HA -0.055 4.266 4.350 -0.049 0.000 0.264 181 T C 0.583 175.096 174.700 -0.312 0.000 1.133 181 T CA 1.429 63.342 62.100 -0.312 0.000 1.127 181 T CB -0.953 67.725 68.868 -0.316 0.000 0.792 181 T HN 0.517 nan 8.240 nan 0.000 0.570 190 Y N 4.799 125.123 120.300 0.040 0.000 2.620 190 Y HA 0.460 4.980 4.550 -0.050 0.000 0.330 190 Y C -0.173 175.771 175.900 0.072 0.000 1.186 190 Y CA -0.296 57.852 58.100 0.078 0.000 1.467 190 Y CB 0.606 39.181 38.460 0.191 0.000 1.262 190 Y HN 0.929 nan 8.280 nan 0.000 0.550 191 V N 6.400 126.019 119.914 -0.492 0.000 2.444 191 V HA 0.389 4.479 4.120 -0.049 0.000 0.294 191 V C -0.121 175.565 176.094 -0.680 0.000 1.022 191 V CA -1.320 60.651 62.300 -0.548 0.000 0.850 191 V CB 1.516 33.233 31.823 -0.175 0.000 0.992 191 V HN 0.933 nan 8.190 nan 0.000 0.426 192 M N 5.446 124.633 119.600 -0.689 0.000 2.292 192 M HA 0.248 4.698 4.480 -0.049 0.000 0.342 192 M C 0.751 177.002 176.300 -0.082 0.000 1.538 192 M CA 0.089 55.229 55.300 -0.266 0.000 1.163 192 M CB 0.769 33.259 32.600 -0.184 0.000 1.823 192 M HN 1.072 nan 8.290 nan 0.000 0.462 193 T N 1.950 116.521 114.554 0.028 0.000 2.802 193 T HA 0.287 4.608 4.350 -0.049 0.000 0.305 193 T C 1.236 175.922 174.700 -0.024 0.000 1.053 193 T CA -0.281 61.823 62.100 0.005 0.000 1.058 193 T CB 0.979 69.865 68.868 0.031 0.000 0.988 193 T HN 0.714 nan 8.240 nan 0.000 0.539 194 A N 0.848 123.649 122.820 -0.032 0.000 1.902 194 A HA -0.070 4.221 4.320 -0.049 0.000 0.217 194 A C 2.142 179.697 177.584 -0.048 0.000 1.181 194 A CA 1.484 53.495 52.037 -0.043 0.000 0.623 194 A CB -0.983 17.996 19.000 -0.035 0.000 0.818 194 A HN 0.890 nan 8.150 nan 0.000 0.443 195 E N 0.446 120.624 120.200 -0.037 0.000 2.267 195 E HA -0.161 4.160 4.350 -0.049 0.000 0.197 195 E C 1.204 177.762 176.600 -0.070 0.000 0.998 195 E CA 1.388 57.760 56.400 -0.047 0.000 0.830 195 E CB -0.234 29.449 29.700 -0.028 0.000 0.751 195 E HN 0.595 nan 8.360 nan 0.000 0.491 196 D N -1.053 119.315 120.400 -0.053 0.000 2.240 196 D HA -0.013 4.597 4.640 -0.049 0.000 0.206 196 D C 1.778 178.003 176.300 -0.126 0.000 0.963 196 D CA 0.371 54.330 54.000 -0.068 0.000 0.863 196 D CB 0.182 41.006 40.800 0.039 0.000 0.973 196 D HN 0.028 nan 8.370 nan 0.000 0.501 197 V N 0.978 120.831 119.914 -0.102 0.000 2.358 197 V HA -0.192 3.899 4.120 -0.049 0.000 0.246 197 V C 2.015 178.035 176.094 -0.122 0.000 1.047 197 V CA 1.464 63.691 62.300 -0.122 0.000 1.035 197 V CB -0.409 31.350 31.823 -0.108 0.000 0.658 197 V HN 0.084 nan 8.190 nan 0.000 0.452 198 D N 0.172 120.508 120.400 -0.106 0.000 2.108 198 D HA -0.204 4.407 4.640 -0.049 0.000 0.190 198 D C 2.037 178.259 176.300 -0.130 0.000 0.995 198 D CA 1.511 55.458 54.000 -0.088 0.000 0.834 198 D CB -0.406 40.349 40.800 -0.075 0.000 0.967 198 D HN 0.267 nan 8.370 nan 0.000 0.446 199 L N 0.364 121.435 121.223 -0.252 0.000 2.151 199 L HA -0.227 4.084 4.340 -0.049 0.000 0.215 199 L C 2.400 178.893 176.870 -0.629 0.000 1.084 199 L CA 2.312 56.851 54.840 -0.502 0.000 0.764 199 L CB -0.767 40.818 42.059 -0.790 0.000 0.891 199 L HN 0.259 nan 8.230 nan 0.000 0.435 200 T N -4.723 109.595 114.554 -0.394 0.000 3.067 200 T HA -0.012 4.309 4.350 -0.049 0.000 0.261 200 T C 1.811 176.606 174.700 0.158 0.000 1.110 200 T CA 0.615 62.712 62.100 -0.005 0.000 1.113 200 T CB -0.301 68.597 68.868 0.049 0.000 0.917 200 T HN 0.332 nan 8.240 nan 0.000 0.499 201 L N 0.978 122.246 121.223 0.074 0.000 2.162 201 L HA 0.191 4.501 4.340 -0.049 0.000 0.205 201 L C 1.331 178.302 176.870 0.169 0.000 1.086 201 L CA 0.803 55.714 54.840 0.118 0.000 0.778 201 L CB -0.364 41.730 42.059 0.058 0.000 0.928 201 L HN 0.355 nan 8.230 nan 0.000 0.446 202 N N -0.726 118.077 118.700 0.172 0.000 2.671 202 N HA -0.029 4.682 4.740 -0.049 0.000 0.303 202 N C 0.562 176.267 175.510 0.325 0.000 1.351 202 N CA -0.117 53.053 53.050 0.199 0.000 0.991 202 N CB 0.401 38.970 38.487 0.136 0.000 1.307 202 N HN 0.344 nan 8.380 nan 0.000 0.512 203 W N 1.401 122.827 121.300 0.211 0.000 2.576 203 W HA 0.217 4.848 4.660 -0.047 0.000 0.270 203 W C 1.759 178.357 176.519 0.132 0.000 1.255 203 W CA 0.475 57.972 57.345 0.255 0.000 1.314 203 W CB -0.116 29.515 29.460 0.285 0.000 1.101 203 W HN 0.137 nan 8.180 nan 0.000 0.595 204 G N 0.351 109.156 108.800 0.007 0.000 2.396 204 G HA2 -0.166 3.764 3.960 -0.049 0.000 0.214 204 G HA3 -0.166 3.764 3.960 -0.049 0.000 0.214 204 G C 1.642 176.488 174.900 -0.089 0.000 1.166 204 G CA 0.504 45.503 45.100 -0.168 0.000 0.793 204 G HN 0.188 nan 8.290 nan 0.000 0.533 205 R N -0.274 120.236 120.500 0.017 0.000 2.073 205 R HA 0.082 4.393 4.340 -0.049 0.000 0.234 205 R C 2.609 178.939 176.300 0.050 0.000 1.134 205 R CA 0.947 57.074 56.100 0.045 0.000 0.952 205 R CB -0.435 29.913 30.300 0.081 0.000 0.850 205 R HN 0.302 nan 8.270 nan 0.000 0.433 206 L N -0.155 121.121 121.223 0.087 0.000 2.131 206 L HA -0.170 4.140 4.340 -0.049 0.000 0.210 206 L C 2.321 179.188 176.870 -0.005 0.000 1.092 206 L CA 1.059 55.966 54.840 0.113 0.000 0.759 206 L CB -0.228 41.983 42.059 0.253 0.000 0.903 206 L HN 0.155 nan 8.230 nan 0.000 0.435 207 S N -1.068 114.546 115.700 -0.144 0.000 2.406 207 S HA -0.101 4.339 4.470 -0.049 0.000 0.228 207 S C 2.140 176.663 174.600 -0.128 0.000 1.020 207 S CA 1.181 59.244 58.200 -0.228 0.000 0.965 207 S CB 0.071 62.978 63.200 -0.489 0.000 0.798 207 S HN 0.362 nan 8.310 nan 0.000 0.488 208 S N 0.711 116.358 115.700 -0.087 0.000 2.428 208 S HA 0.037 4.477 4.470 -0.049 0.000 0.230 208 S C 1.759 176.361 174.600 0.004 0.000 1.014 208 S CA 0.604 58.781 58.200 -0.039 0.000 0.957 208 S CB -0.001 63.187 63.200 -0.021 0.000 0.784 208 S HN 0.311 nan 8.310 nan 0.000 0.499 209 V N 1.229 121.157 119.914 0.023 0.000 2.672 209 V HA 0.135 4.225 4.120 -0.049 0.000 0.242 209 V C 1.999 178.133 176.094 0.067 0.000 1.059 209 V CA 0.669 63.006 62.300 0.061 0.000 1.081 209 V CB -0.482 31.393 31.823 0.087 0.000 0.752 209 V HN 0.344 nan 8.190 nan 0.000 0.472 210 L N 0.306 121.555 121.223 0.042 0.000 2.079 210 L HA -0.127 4.184 4.340 -0.049 0.000 0.210 210 L C -0.095 176.795 176.870 0.033 0.000 1.081 210 L CA 1.761 56.620 54.840 0.031 0.000 0.752 210 L CB -1.633 40.407 42.059 -0.033 0.000 0.896 210 L HN 0.338 nan 8.230 nan 0.000 0.433 211 P HA -0.203 nan 4.420 nan 0.000 0.216 211 P C 0.789 178.109 177.300 0.034 0.000 1.157 211 P CA 1.500 64.604 63.100 0.006 0.000 0.880 211 P CB -0.137 31.566 31.700 0.006 0.000 0.791 212 D N -2.416 118.029 120.400 0.076 0.000 2.403 212 D HA -0.136 4.474 4.640 -0.049 0.000 0.227 212 D C 0.624 177.011 176.300 0.145 0.000 0.995 212 D CA 0.476 54.551 54.000 0.125 0.000 0.928 212 D CB -0.683 40.186 40.800 0.116 0.000 0.887 212 D HN 0.278 nan 8.370 nan 0.000 0.529 213 Y N 0.382 120.643 120.300 -0.066 0.000 2.411 213 Y HA 0.087 4.607 4.550 -0.051 0.000 0.333 213 Y C 0.251 175.947 175.900 -0.339 0.000 1.186 213 Y CA 0.521 58.559 58.100 -0.104 0.000 1.381 213 Y CB 0.477 38.882 38.460 -0.092 0.000 1.273 213 Y HN -0.043 nan 8.280 nan 0.000 0.546 214 H N 2.865 121.282 119.070 -1.088 0.000 3.770 214 H HA 0.259 4.783 4.556 -0.053 0.000 0.231 214 H C 0.509 175.419 175.328 -0.697 0.000 1.268 214 H CA 0.189 55.853 56.048 -0.640 0.000 1.147 214 H CB 0.534 30.124 29.762 -0.286 0.000 3.069 214 H HN 0.890 nan 8.280 nan 0.000 0.595 215 G N 0.454 108.587 108.800 -1.111 0.000 2.192 215 G HA2 -0.261 3.669 3.960 -0.049 0.000 0.193 215 G HA3 -0.261 3.669 3.960 -0.049 0.000 0.193 215 G C 0.112 174.902 174.900 -0.183 0.000 0.999 215 G CA -0.580 44.329 45.100 -0.318 0.000 0.659 215 G HN 0.267 nan 8.290 nan 0.000 0.503 216 Q N 1.138 120.754 119.800 -0.308 0.000 2.369 216 Q HA 0.329 4.640 4.340 -0.049 0.000 0.295 216 Q C 0.785 176.828 176.000 0.072 0.000 1.075 216 Q CA 0.771 56.538 55.803 -0.060 0.000 0.941 216 Q CB 0.491 29.225 28.738 -0.006 0.000 1.260 216 Q HN 0.346 nan 8.270 nan 0.000 0.417 217 D N 0.150 120.583 120.400 0.055 0.000 2.358 217 D HA 0.047 4.658 4.640 -0.049 0.000 0.241 217 D C -0.364 175.988 176.300 0.087 0.000 1.094 217 D CA 0.438 54.483 54.000 0.075 0.000 0.907 217 D CB 0.175 41.002 40.800 0.046 0.000 0.893 217 D HN 0.212 nan 8.370 nan 0.000 0.528 218 S N -0.741 115.023 115.700 0.107 0.000 2.604 218 S HA 0.299 4.739 4.470 -0.049 0.000 0.296 218 S C -1.760 172.860 174.600 0.034 0.000 1.097 218 S CA -0.752 57.483 58.200 0.059 0.000 0.883 218 S CB 1.023 64.212 63.200 -0.017 0.000 1.081 218 S HN -0.161 nan 8.310 nan 0.000 0.448 219 V N 5.185 125.119 119.914 0.034 0.000 2.487 219 V HA 0.682 4.773 4.120 -0.049 0.000 0.298 219 V C -0.398 175.577 176.094 -0.198 0.000 1.028 219 V CA -0.630 61.679 62.300 0.015 0.000 0.860 219 V CB 1.897 33.885 31.823 0.274 0.000 0.991 219 V HN 0.788 nan 8.190 nan 0.000 0.427 220 R N 3.477 123.728 120.500 -0.415 0.000 2.473 220 R HA 0.649 4.959 4.340 -0.049 0.000 0.303 220 R C -1.750 174.301 176.300 -0.415 0.000 1.002 220 R CA -0.495 55.246 56.100 -0.599 0.000 0.884 220 R CB 2.336 31.930 30.300 -1.177 0.000 1.173 220 R HN 0.487 nan 8.270 nan 0.000 0.464 221 V N 2.979 122.754 119.914 -0.231 0.000 2.409 221 V HA 0.460 4.551 4.120 -0.049 0.000 0.290 221 V C 0.905 176.987 176.094 -0.020 0.000 1.017 221 V CA 0.046 62.318 62.300 -0.047 0.000 0.841 221 V CB 1.118 32.953 31.823 0.021 0.000 1.003 221 V HN 1.083 nan 8.190 nan 0.000 0.426 222 G N 5.015 113.858 108.800 0.071 0.000 2.583 222 G HA2 -0.341 3.589 3.960 -0.049 0.000 0.292 222 G HA3 -0.341 3.589 3.960 -0.049 0.000 0.292 222 G C 0.904 175.817 174.900 0.021 0.000 1.203 222 G CA 0.852 45.992 45.100 0.068 0.000 0.987 222 G HN 0.749 nan 8.290 nan 0.000 0.554 223 R N 0.193 120.686 120.500 -0.011 0.000 2.299 223 R HA 0.295 4.605 4.340 -0.049 0.000 0.197 223 R C 0.866 177.105 176.300 -0.103 0.000 0.971 223 R CA 0.083 56.161 56.100 -0.036 0.000 1.030 223 R CB -0.284 30.001 30.300 -0.025 0.000 0.932 223 R HN 0.498 nan 8.270 nan 0.000 0.477 224 I N 1.412 121.885 120.570 -0.161 0.000 2.440 224 I HA 0.111 4.252 4.170 -0.049 0.000 0.294 224 I C -0.262 175.551 176.117 -0.505 0.000 0.995 224 I CA -0.350 60.767 61.300 -0.305 0.000 1.306 224 I CB 1.813 39.636 38.000 -0.294 0.000 1.407 224 I HN 0.061 nan 8.210 nan 0.000 0.501 225 S N 4.969 120.276 115.700 -0.655 0.000 2.566 225 S HA 0.629 5.070 4.470 -0.049 0.000 0.273 225 S C -1.075 173.121 174.600 -0.674 0.000 1.157 225 S CA -0.841 56.955 58.200 -0.672 0.000 0.938 225 S CB 1.014 64.001 63.200 -0.354 0.000 1.087 225 S HN 0.268 nan 8.310 nan 0.000 0.474 226 F N 1.628 121.529 119.950 -0.082 0.000 2.427 226 F HA 0.700 5.196 4.527 -0.052 0.000 0.346 226 F C 1.289 177.056 175.800 -0.056 0.000 1.120 226 F CA -0.953 57.007 58.000 -0.067 0.000 1.033 226 F CB 1.749 40.699 39.000 -0.083 0.000 1.126 226 F HN 0.888 nan 8.300 nan 0.000 0.462 227 G N 0.671 109.538 108.800 0.113 0.000 3.088 227 G HA2 0.356 4.286 3.960 -0.049 0.000 0.217 227 G HA3 0.356 4.286 3.960 -0.049 0.000 0.217 227 G C -0.036 174.909 174.900 0.074 0.000 1.159 227 G CA 0.443 45.582 45.100 0.066 0.000 0.760 227 G HN 0.653 nan 8.290 nan 0.000 0.550 228 S N -1.534 114.209 115.700 0.072 0.000 2.672 228 S HA 0.389 4.830 4.470 -0.049 0.000 0.271 228 S C 0.632 175.206 174.600 -0.044 0.000 1.171 228 S CA -0.508 57.714 58.200 0.036 0.000 0.817 228 S CB 1.129 64.344 63.200 0.024 0.000 1.150 228 S HN 0.056 nan 8.310 nan 0.000 0.478 229 I N 0.521 121.051 120.570 -0.067 0.000 2.584 229 I HA 0.028 4.168 4.170 -0.049 0.000 0.255 229 I C 1.455 177.473 176.117 -0.166 0.000 1.145 229 I CA 0.787 61.970 61.300 -0.194 0.000 1.462 229 I CB -0.255 37.674 38.000 -0.119 0.000 1.102 229 I HN 0.663 nan 8.210 nan 0.000 0.433 230 N N 1.268 119.916 118.700 -0.088 0.000 2.459 230 N HA -0.038 4.673 4.740 -0.049 0.000 0.181 230 N C 1.691 177.160 175.510 -0.069 0.000 1.046 230 N CA 1.132 54.139 53.050 -0.072 0.000 0.904 230 N CB 0.156 38.622 38.487 -0.036 0.000 0.964 230 N HN 0.479 nan 8.380 nan 0.000 0.444 231 A N 0.703 123.489 122.820 -0.056 0.000 2.021 231 A HA 0.097 4.388 4.320 -0.049 0.000 0.216 231 A C 2.146 179.668 177.584 -0.104 0.000 1.163 231 A CA 0.234 52.271 52.037 0.000 0.000 0.676 231 A CB -0.104 18.953 19.000 0.094 0.000 0.818 231 A HN 0.112 nan 8.150 nan 0.000 0.453 232 I N -0.211 120.193 120.570 -0.278 0.000 2.233 232 I HA -0.196 3.944 4.170 -0.049 0.000 0.243 232 I C 2.207 178.104 176.117 -0.367 0.000 1.093 232 I CA 1.004 61.961 61.300 -0.572 0.000 1.380 232 I CB -0.473 37.150 38.000 -0.628 0.000 1.067 232 I HN 0.255 nan 8.210 nan 0.000 0.413 233 L N 0.827 121.909 121.223 -0.234 0.000 2.083 233 L HA -0.116 4.195 4.340 -0.049 0.000 0.209 233 L C 2.708 179.514 176.870 -0.107 0.000 1.083 233 L CA 1.440 56.186 54.840 -0.156 0.000 0.752 233 L CB -1.293 40.691 42.059 -0.124 0.000 0.899 233 L HN 0.320 nan 8.230 nan 0.000 0.433 234 G N -0.818 107.930 108.800 -0.086 0.000 2.485 234 G HA2 -0.217 3.714 3.960 -0.049 0.000 0.221 234 G HA3 -0.217 3.714 3.960 -0.049 0.000 0.221 234 G C 1.583 176.477 174.900 -0.009 0.000 1.115 234 G CA 1.271 46.348 45.100 -0.038 0.000 0.751 234 G HN 0.448 nan 8.290 nan 0.000 0.567 235 S N -1.820 113.873 115.700 -0.012 0.000 2.619 235 S HA 0.321 4.762 4.470 -0.049 0.000 0.238 235 S C 0.043 174.722 174.600 0.132 0.000 1.068 235 S CA -0.266 57.981 58.200 0.079 0.000 0.926 235 S CB 1.319 64.621 63.200 0.170 0.000 0.864 235 S HN 0.037 nan 8.310 nan 0.000 0.493 236 V N 1.763 121.676 119.914 -0.001 0.000 2.487 236 V HA 0.738 4.828 4.120 -0.049 0.000 0.298 236 V C 0.307 176.349 176.094 -0.087 0.000 1.028 236 V CA -0.200 62.104 62.300 0.007 0.000 0.860 236 V CB 1.482 33.298 31.823 -0.011 0.000 0.991 236 V HN 0.326 nan 8.190 nan 0.000 0.427 237 A N 5.013 127.765 122.820 -0.113 0.000 2.127 237 A HA 0.581 4.871 4.320 -0.049 0.000 0.204 237 A C 0.012 177.532 177.584 -0.106 0.000 1.243 237 A CA 0.287 52.253 52.037 -0.118 0.000 0.887 237 A CB 0.432 19.352 19.000 -0.132 0.000 0.933 237 A HN 0.599 nan 8.150 nan 0.000 0.479 238 L N 1.253 122.410 121.223 -0.111 0.000 2.516 238 L HA 0.557 4.868 4.340 -0.049 0.000 0.267 238 L C -1.123 175.877 176.870 0.217 0.000 0.957 238 L CA -0.530 54.297 54.840 -0.022 0.000 0.860 238 L CB 1.962 43.975 42.059 -0.075 0.000 1.265 238 L HN 0.407 nan 8.230 nan 0.000 0.403 239 I N 1.879 122.580 120.570 0.218 0.000 2.846 239 I HA 0.512 4.653 4.170 -0.049 0.000 0.307 239 I C -0.747 175.363 176.117 -0.011 0.000 1.053 239 I CA -1.009 60.397 61.300 0.177 0.000 1.050 239 I CB 1.897 39.855 38.000 -0.069 0.000 1.239 239 I HN 0.505 nan 8.210 nan 0.000 0.439 240 L N 3.260 124.214 121.223 -0.449 0.000 2.482 240 L HA 0.113 4.424 4.340 -0.049 0.000 0.273 240 L C 0.806 177.558 176.870 -0.197 0.000 1.228 240 L CA 0.229 54.860 54.840 -0.347 0.000 0.827 240 L CB -0.270 41.425 42.059 -0.607 0.000 1.099 240 L HN 0.637 nan 8.230 nan 0.000 0.494 241 N N 1.010 119.645 118.700 -0.109 0.000 2.527 241 N HA 0.205 4.916 4.740 -0.049 0.000 0.236 241 N C -0.953 174.510 175.510 -0.078 0.000 0.999 241 N CA -0.342 52.664 53.050 -0.073 0.000 0.935 241 N CB 0.662 39.129 38.487 -0.033 0.000 1.132 241 N HN 0.516 nan 8.380 nan 0.000 0.511 258 P HA 0.074 nan 4.420 nan 0.000 0.261 258 P C 0.436 177.941 177.300 0.343 0.000 1.183 258 P CA 0.481 63.692 63.100 0.185 0.000 0.761 258 P CB 0.937 32.707 31.700 0.118 0.000 0.785 259 S N 2.264 118.106 115.700 0.237 0.000 2.573 259 S HA 0.096 4.536 4.470 -0.049 0.000 0.277 259 S C 1.284 175.993 174.600 0.182 0.000 1.346 259 S CA -0.217 58.107 58.200 0.207 0.000 1.034 259 S CB 0.115 63.382 63.200 0.112 0.000 0.879 259 S HN 0.321 nan 8.310 nan 0.000 0.528 260 M N 1.844 121.522 119.600 0.131 0.000 2.465 260 M HA 0.123 4.574 4.480 -0.049 0.000 0.249 260 M C 0.908 177.210 176.300 0.003 0.000 1.130 260 M CA -0.126 55.231 55.300 0.095 0.000 1.067 260 M CB -0.375 32.300 32.600 0.125 0.000 1.394 260 M HN 0.462 nan 8.290 nan 0.000 0.483 261 c N 3.592 122.162 118.600 -0.050 0.000 2.674 261 c HA 0.069 4.609 4.570 -0.049 0.000 0.405 261 c C -1.563 172.515 174.090 -0.020 0.000 1.285 261 c CA -0.459 55.823 56.329 -0.079 0.000 1.845 261 c CB -0.309 42.168 42.510 -0.054 0.000 2.689 261 c HN 0.269 nan 8.230 nan 0.000 0.643 262 P HA 0.348 nan 4.420 nan 0.000 0.292 262 P C -0.450 176.857 177.300 0.011 0.000 1.287 262 P CA 0.071 63.176 63.100 0.008 0.000 0.800 262 P CB 0.642 32.348 31.700 0.010 0.000 0.945 263 A N 3.595 126.428 122.820 0.020 0.000 2.671 263 A HA -0.143 4.148 4.320 -0.049 0.000 0.227 263 A C 0.263 177.856 177.584 0.016 0.000 1.122 263 A CA 0.456 52.505 52.037 0.020 0.000 0.846 263 A CB -0.789 18.224 19.000 0.022 0.000 1.001 263 A HN 0.574 nan 8.150 nan 0.000 0.506 264 D N 1.074 121.483 120.400 0.015 0.000 3.167 264 D HA 0.195 4.806 4.640 -0.049 0.000 0.232 264 D C 1.521 177.830 176.300 0.015 0.000 1.231 264 D CA 2.074 56.083 54.000 0.014 0.000 0.845 264 D CB -0.627 40.181 40.800 0.014 0.000 1.157 264 D HN 1.260 nan 8.370 nan 0.000 0.576 265 G N 3.152 111.961 108.800 0.014 0.000 2.352 265 G HA2 -0.445 3.486 3.960 -0.049 0.000 0.295 265 G HA3 -0.445 3.486 3.960 -0.049 0.000 0.295 265 G C 1.421 176.333 174.900 0.021 0.000 0.991 265 G CA 0.908 46.019 45.100 0.018 0.000 0.796 265 G HN 0.561 nan 8.290 nan 0.000 0.511 266 R N -1.313 119.200 120.500 0.021 0.000 2.075 266 R HA 0.082 4.393 4.340 -0.049 0.000 0.232 266 R C 1.171 177.488 176.300 0.030 0.000 1.126 266 R CA 1.245 57.359 56.100 0.023 0.000 0.963 266 R CB 0.019 30.333 30.300 0.023 0.000 0.858 266 R HN 0.342 nan 8.270 nan 0.000 0.435 267 V N 2.262 122.195 119.914 0.031 0.000 2.439 267 V HA 0.240 4.331 4.120 -0.049 0.000 0.282 267 V C -0.186 175.934 176.094 0.043 0.000 1.039 267 V CA -0.332 61.993 62.300 0.041 0.000 0.913 267 V CB 1.332 33.178 31.823 0.039 0.000 0.983 267 V HN 0.378 nan 8.190 nan 0.000 0.460 268 R N 3.060 123.595 120.500 0.058 0.000 2.781 268 R HA 0.766 5.077 4.340 -0.049 0.000 0.269 268 R C -0.150 176.203 176.300 0.089 0.000 1.025 268 R CA -0.988 55.150 56.100 0.063 0.000 0.914 268 R CB 1.355 31.686 30.300 0.052 0.000 1.236 268 R HN 0.683 nan 8.270 nan 0.000 0.465 269 G N 1.215 110.069 108.800 0.090 0.000 2.393 269 G HA2 0.504 4.434 3.960 -0.049 0.000 0.311 269 G HA3 0.504 4.434 3.960 -0.049 0.000 0.311 269 G C -0.606 174.368 174.900 0.124 0.000 1.067 269 G CA -0.565 44.604 45.100 0.115 0.000 1.000 269 G HN 0.381 nan 8.290 nan 0.000 0.422 270 I N 2.373 123.042 120.570 0.164 0.000 2.330 270 I HA 0.249 4.390 4.170 -0.049 0.000 0.289 270 I C 0.043 176.293 176.117 0.223 0.000 1.001 270 I CA -0.279 61.119 61.300 0.164 0.000 1.193 270 I CB 2.006 40.094 38.000 0.146 0.000 1.345 270 I HN 0.271 nan 8.210 nan 0.000 0.461 271 T N 4.345 119.005 114.554 0.177 0.000 2.794 271 T HA 0.409 4.729 4.350 -0.049 0.000 0.280 271 T C -0.844 173.977 174.700 0.201 0.000 0.987 271 T CA -0.529 61.682 62.100 0.186 0.000 0.993 271 T CB 0.733 69.661 68.868 0.100 0.000 0.939 271 T HN 0.510 nan 8.240 nan 0.000 0.449 272 H N 2.195 121.359 119.070 0.157 0.000 3.017 272 H HA 0.408 4.930 4.556 -0.057 0.000 0.340 272 H C 0.003 175.408 175.328 0.128 0.000 1.014 272 H CA -0.376 55.739 56.048 0.112 0.000 1.341 272 H CB 0.459 30.270 29.762 0.081 0.000 1.739 272 H HN 0.708 nan 8.280 nan 0.000 0.506 273 N N 3.688 122.162 118.700 -0.377 0.000 2.862 273 N HA -0.193 4.518 4.740 -0.049 0.000 0.248 273 N C -0.769 174.734 175.510 -0.013 0.000 1.116 273 N CA 0.993 53.947 53.050 -0.159 0.000 0.727 273 N CB -0.538 37.957 38.487 0.015 0.000 1.083 273 N HN 0.870 nan 8.380 nan 0.000 0.555 274 K N -1.471 118.918 120.400 -0.019 0.000 3.192 274 K HA -0.180 4.111 4.320 -0.049 0.000 0.278 274 K C -0.922 175.704 176.600 0.043 0.000 1.164 274 K CA 1.199 57.489 56.287 0.004 0.000 0.816 274 K CB -1.402 31.098 32.500 -0.001 0.000 1.256 274 K HN 0.489 nan 8.250 nan 0.000 0.497 275 I N 1.504 122.130 120.570 0.093 0.000 2.447 275 I HA 0.185 4.325 4.170 -0.049 0.000 0.287 275 I C -0.437 175.738 176.117 0.097 0.000 1.023 275 I CA -1.184 60.165 61.300 0.081 0.000 1.083 275 I CB 1.522 39.617 38.000 0.158 0.000 1.245 275 I HN -0.111 nan 8.210 nan 0.000 0.434 276 L N 7.171 128.405 121.223 0.019 0.000 2.278 276 L HA 0.413 4.724 4.340 -0.049 0.000 0.287 276 L C -1.280 175.584 176.870 -0.011 0.000 1.072 276 L CA -0.016 54.870 54.840 0.078 0.000 0.819 276 L CB 0.113 42.245 42.059 0.123 0.000 1.176 276 L HN 0.454 nan 8.230 nan 0.000 0.435 277 W N 3.836 125.188 121.300 0.086 0.000 2.706 277 W HA 0.392 5.063 4.660 0.018 0.000 0.346 277 W C -0.134 176.423 176.519 0.063 0.000 1.071 277 W CA -0.530 56.856 57.345 0.068 0.000 1.206 277 W CB 1.304 30.797 29.460 0.056 0.000 1.413 277 W HN 0.606 nan 8.180 nan 0.000 0.542 278 D N -0.139 120.449 120.400 0.313 0.000 2.264 278 D HA 0.054 4.665 4.640 -0.049 0.000 0.249 278 D C 1.155 177.580 176.300 0.208 0.000 1.070 278 D CA -0.097 54.028 54.000 0.209 0.000 0.912 278 D CB 1.638 42.529 40.800 0.152 0.000 1.193 278 D HN 0.402 nan 8.370 nan 0.000 0.427 279 S N 1.739 117.520 115.700 0.135 0.000 2.419 279 S HA -0.182 4.258 4.470 -0.049 0.000 0.233 279 S C 1.664 176.305 174.600 0.070 0.000 1.016 279 S CA 1.223 59.478 58.200 0.091 0.000 0.974 279 S CB -0.377 62.863 63.200 0.067 0.000 0.786 279 S HN 0.438 nan 8.310 nan 0.000 0.492 280 S N 0.971 116.719 115.700 0.080 0.000 2.406 280 S HA -0.008 4.432 4.470 -0.049 0.000 0.228 280 S C 1.969 176.609 174.600 0.066 0.000 1.020 280 S CA 1.382 59.620 58.200 0.063 0.000 0.965 280 S CB -0.665 62.572 63.200 0.061 0.000 0.798 280 S HN 0.736 nan 8.310 nan 0.000 0.488 281 T N 3.040 117.663 114.554 0.114 0.000 2.732 281 T HA 0.076 4.397 4.350 -0.049 0.000 0.261 281 T C 1.788 176.498 174.700 0.018 0.000 1.040 281 T CA 0.840 63.016 62.100 0.126 0.000 1.145 281 T CB -0.461 68.579 68.868 0.287 0.000 0.866 281 T HN 0.209 nan 8.240 nan 0.000 0.427 282 L N 0.816 122.015 121.223 -0.039 0.000 1.978 282 L HA -0.150 4.160 4.340 -0.049 0.000 0.218 282 L C 3.051 179.844 176.870 -0.128 0.000 1.075 282 L CA 1.754 56.470 54.840 -0.206 0.000 0.767 282 L CB -1.278 40.659 42.059 -0.204 0.000 0.890 282 L HN 0.395 nan 8.230 nan 0.000 0.434 283 G N -0.757 108.005 108.800 -0.064 0.000 2.503 283 G HA2 -0.311 3.619 3.960 -0.049 0.000 0.221 283 G HA3 -0.311 3.619 3.960 -0.049 0.000 0.221 283 G C 1.681 176.555 174.900 -0.043 0.000 1.131 283 G CA 1.055 46.127 45.100 -0.047 0.000 0.756 283 G HN 0.538 nan 8.290 nan 0.000 0.572 284 A N 0.959 123.761 122.820 -0.031 0.000 1.897 284 A HA 0.118 4.409 4.320 -0.049 0.000 0.215 284 A C 2.372 179.931 177.584 -0.042 0.000 1.181 284 A CA 1.377 53.401 52.037 -0.022 0.000 0.620 284 A CB -0.316 18.683 19.000 -0.001 0.000 0.821 284 A HN 0.802 nan 8.150 nan 0.000 0.443 285 I N -3.377 117.150 120.570 -0.071 0.000 3.578 285 I HA 0.178 4.318 4.170 -0.049 0.000 0.295 285 I C 1.027 177.075 176.117 -0.114 0.000 1.280 285 I CA 0.668 61.911 61.300 -0.095 0.000 1.347 285 I CB -0.018 37.908 38.000 -0.123 0.000 1.051 285 I HN 0.119 nan 8.210 nan 0.000 0.460 286 L N 0.917 122.070 121.223 -0.116 0.000 2.611 286 L HA 0.298 4.608 4.340 -0.049 0.000 0.229 286 L C 1.159 177.983 176.870 -0.076 0.000 1.137 286 L CA -0.177 54.596 54.840 -0.111 0.000 0.901 286 L CB -0.168 41.815 42.059 -0.126 0.000 1.098 286 L HN 0.266 nan 8.230 nan 0.000 0.456 287 M N 0.000 119.565 119.600 -0.059 0.000 2.572 287 M HA 0.000 4.451 4.480 -0.049 0.000 0.227 287 M CA 0.000 55.274 55.300 -0.043 0.000 0.988 287 M CB 0.000 32.581 32.600 -0.033 0.000 1.302 287 M HN 0.000 nan 8.290 nan 0.000 0.411