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 3iyn_1_N DATA FIRST_RESID 7 DATA SEQUENCE DPAVRAALQS QPSGLNSTDD WRQVMDRIMS LTARNPDAFR QQPQANRLSA DATA SEQUENCE ILEAVVPARA NPTHEKVLAI VNALAENRAI RPDEAGLVYD ALLQRVARYN DATA SEQUENCE SGNVQTNLDR LVGDVREAVA QRERAQQQGN LGSMVALNAF LSTQPANVPR DATA SEQUENCE GQEDYTNFVS ALRLMVTETP QSEVYQSGPD YFFQTSRQGL QTVNLSQAFK DATA SEQUENCE NLQGLWGVRX XXXXXXXXXS LLTPNSRLLL LLIAPFTDSG SVSRDTYLGH DATA SEQUENCE LLTLYREAIG QAHVDEHTFQ EITSVSRALG QEDTGSLEAT LNYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.300 176.300 0.001 0.000 2.045 7 D CA 0.000 54.001 54.000 0.002 0.000 0.868 7 D CB 0.000 40.802 40.800 0.003 0.000 0.688 8 P HA 0.096 nan 4.420 nan 0.000 0.231 8 P C 0.032 177.332 177.300 0.001 0.000 1.158 8 P CA 0.426 63.526 63.100 -0.000 0.000 0.763 8 P CB 0.165 31.865 31.700 0.000 0.000 0.805 9 A N 0.445 123.267 122.820 0.003 0.000 2.567 9 A HA 0.083 4.403 4.320 0.000 0.000 0.240 9 A C 1.586 179.172 177.584 0.004 0.000 1.053 9 A CA 0.184 52.223 52.037 0.004 0.000 0.755 9 A CB 0.006 19.009 19.000 0.005 0.000 0.978 9 A HN 0.142 nan 8.150 nan 0.000 0.507 10 V N 2.036 121.953 119.914 0.006 0.000 3.078 10 V HA -0.166 3.954 4.120 0.000 0.000 0.265 10 V C 2.003 178.103 176.094 0.010 0.000 1.122 10 V CA 2.020 64.324 62.300 0.007 0.000 1.141 10 V CB -1.109 30.720 31.823 0.010 0.000 0.735 10 V HN 0.979 nan 8.190 nan 0.000 0.498 11 R N 0.955 121.461 120.500 0.010 0.000 2.075 11 R HA 0.011 4.351 4.340 0.000 0.000 0.232 11 R C 2.153 178.460 176.300 0.011 0.000 1.126 11 R CA 1.610 57.717 56.100 0.012 0.000 0.963 11 R CB -0.382 29.925 30.300 0.011 0.000 0.858 11 R HN 0.567 nan 8.270 nan 0.000 0.435 12 A N -0.007 122.818 122.820 0.008 0.000 2.081 12 A HA 0.202 4.522 4.320 0.000 0.000 0.214 12 A C 2.090 179.676 177.584 0.004 0.000 1.158 12 A CA 0.793 52.834 52.037 0.006 0.000 0.724 12 A CB -0.125 18.878 19.000 0.005 0.000 0.826 12 A HN 0.459 nan 8.150 nan 0.000 0.463 13 A N -0.406 122.415 122.820 0.002 0.000 2.014 13 A HA 0.059 4.379 4.320 0.000 0.000 0.218 13 A C 1.994 179.576 177.584 -0.003 0.000 1.163 13 A CA 1.501 53.536 52.037 -0.003 0.000 0.652 13 A CB -0.408 18.589 19.000 -0.006 0.000 0.808 13 A HN 0.555 nan 8.150 nan 0.000 0.449 14 L N -0.224 121.002 121.223 0.005 0.000 2.109 14 L HA -0.059 4.281 4.340 0.000 0.000 0.207 14 L C 2.022 178.900 176.870 0.013 0.000 1.086 14 L CA 1.727 56.574 54.840 0.012 0.000 0.760 14 L CB -0.490 41.582 42.059 0.022 0.000 0.910 14 L HN 0.469 nan 8.230 nan 0.000 0.437 15 Q N -1.434 118.373 119.800 0.012 0.000 2.515 15 Q HA 0.020 4.360 4.340 0.000 0.000 0.214 15 Q C 1.283 177.287 176.000 0.007 0.000 0.971 15 Q CA 0.568 56.378 55.803 0.012 0.000 0.952 15 Q CB 0.104 28.849 28.738 0.012 0.000 0.999 15 Q HN 0.395 nan 8.270 nan 0.000 0.524 16 S N -0.705 114.997 115.700 0.002 0.000 2.578 16 S HA 0.133 4.603 4.470 0.000 0.000 0.228 16 S C 1.057 175.653 174.600 -0.007 0.000 1.022 16 S CA -0.195 58.003 58.200 -0.003 0.000 0.967 16 S CB 0.564 63.760 63.200 -0.006 0.000 0.914 16 S HN 0.312 nan 8.310 nan 0.000 0.515 17 Q N 0.563 120.359 119.800 -0.007 0.000 2.652 17 Q HA 0.150 4.490 4.340 0.000 0.000 0.211 17 Q C -0.898 175.102 176.000 -0.001 0.000 0.858 17 Q CA 0.093 55.887 55.803 -0.014 0.000 0.895 17 Q CB -0.507 28.209 28.738 -0.037 0.000 1.194 17 Q HN 0.320 nan 8.270 nan 0.000 0.645 18 P HA 0.136 nan 4.420 nan 0.000 0.224 18 P C 0.229 177.547 177.300 0.030 0.000 1.159 18 P CA 0.517 63.638 63.100 0.035 0.000 0.824 18 P CB 0.281 32.025 31.700 0.072 0.000 0.833 19 S N 0.226 115.942 115.700 0.027 0.000 2.573 19 S HA 0.396 4.866 4.470 0.000 0.000 0.277 19 S C 0.973 175.583 174.600 0.016 0.000 1.346 19 S CA -0.027 58.187 58.200 0.024 0.000 1.034 19 S CB 0.335 63.548 63.200 0.023 0.000 0.879 19 S HN 0.285 nan 8.310 nan 0.000 0.528 20 G N 0.831 109.640 108.800 0.015 0.000 2.503 20 G HA2 0.355 4.315 3.960 0.000 0.000 0.257 20 G HA3 0.355 4.315 3.960 0.000 0.000 0.257 20 G C 0.679 175.583 174.900 0.007 0.000 1.214 20 G CA -0.541 44.564 45.100 0.010 0.000 0.839 20 G HN 0.575 nan 8.290 nan 0.000 0.559 21 L N 0.756 121.981 121.223 0.003 0.000 2.071 21 L HA 0.155 4.495 4.340 0.000 0.000 0.201 21 L C 0.583 177.452 176.870 -0.001 0.000 1.076 21 L CA 1.370 56.210 54.840 0.001 0.000 0.755 21 L CB -0.554 41.505 42.059 0.000 0.000 0.915 21 L HN 0.548 nan 8.230 nan 0.000 0.445 22 N N -0.748 117.950 118.700 -0.003 0.000 2.841 22 N HA 0.235 4.975 4.740 0.000 0.000 0.257 22 N C -0.653 174.850 175.510 -0.011 0.000 1.396 22 N CA -0.118 52.928 53.050 -0.008 0.000 0.823 22 N CB 1.308 39.791 38.487 -0.007 0.000 1.162 22 N HN -0.034 nan 8.380 nan 0.000 0.503 23 S N -0.741 114.953 115.700 -0.011 0.000 2.667 23 S HA 0.494 4.964 4.470 0.000 0.000 0.292 23 S C 0.776 175.358 174.600 -0.030 0.000 1.108 23 S CA -0.400 57.794 58.200 -0.011 0.000 0.992 23 S CB 0.978 64.180 63.200 0.004 0.000 1.269 23 S HN 0.372 nan 8.310 nan 0.000 0.528 24 T N 0.901 115.441 114.554 -0.022 0.000 3.058 24 T HA 0.184 4.534 4.350 0.000 0.000 0.278 24 T C 0.431 175.147 174.700 0.028 0.000 0.974 24 T CA -0.276 61.792 62.100 -0.053 0.000 0.893 24 T CB 0.060 68.880 68.868 -0.079 0.000 1.138 24 T HN 0.339 nan 8.240 nan 0.000 0.529 25 D N 2.127 122.560 120.400 0.055 0.000 2.144 25 D HA -0.105 4.535 4.640 0.000 0.000 0.199 25 D C 1.452 177.830 176.300 0.130 0.000 0.984 25 D CA 1.220 55.278 54.000 0.096 0.000 0.834 25 D CB 0.109 40.948 40.800 0.066 0.000 0.955 25 D HN 0.276 nan 8.370 nan 0.000 0.465 26 D N -0.989 119.471 120.400 0.099 0.000 2.117 26 D HA -0.149 4.491 4.640 0.000 0.000 0.197 26 D C 0.724 177.159 176.300 0.224 0.000 0.987 26 D CA 0.617 54.686 54.000 0.114 0.000 0.829 26 D CB -0.079 40.759 40.800 0.064 0.000 0.961 26 D HN 0.294 nan 8.370 nan 0.000 0.460 27 W N -1.041 120.253 121.300 -0.011 0.000 2.612 27 W HA -0.368 4.292 4.660 0.000 0.000 0.266 27 W C 1.602 178.109 176.519 -0.020 0.000 1.034 27 W CA 0.739 58.074 57.345 -0.017 0.000 0.531 27 W CB -0.723 28.729 29.460 -0.013 0.000 2.052 27 W HN -0.057 nan 8.180 nan 0.000 1.427 28 R N -0.194 120.431 120.500 0.209 0.000 2.072 28 R HA 0.083 4.423 4.340 0.000 0.000 0.214 28 R C 2.225 178.546 176.300 0.035 0.000 1.168 28 R CA 1.952 58.147 56.100 0.159 0.000 1.020 28 R CB -0.927 29.442 30.300 0.115 0.000 0.914 28 R HN 0.202 nan 8.270 nan 0.000 0.449 29 Q N 0.093 119.889 119.800 -0.007 0.000 2.297 29 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 29 Q C 1.835 177.768 176.000 -0.111 0.000 0.962 29 Q CA 0.999 56.776 55.803 -0.044 0.000 0.879 29 Q CB -0.014 28.707 28.738 -0.030 0.000 0.947 29 Q HN 0.203 nan 8.270 nan 0.000 0.462 30 V N 0.609 120.411 119.914 -0.186 0.000 2.788 30 V HA -0.066 4.054 4.120 0.000 0.000 0.251 30 V C 2.000 177.836 176.094 -0.431 0.000 1.068 30 V CA 0.767 62.884 62.300 -0.304 0.000 1.090 30 V CB -0.156 31.447 31.823 -0.368 0.000 0.710 30 V HN 0.294 nan 8.190 nan 0.000 0.467 31 M N -0.795 118.534 119.600 -0.452 0.000 2.349 31 M HA -0.074 4.406 4.480 0.000 0.000 0.266 31 M C 1.549 177.737 176.300 -0.187 0.000 1.076 31 M CA 1.777 56.820 55.300 -0.430 0.000 1.126 31 M CB -0.201 32.287 32.600 -0.187 0.000 1.392 31 M HN 0.253 nan 8.290 nan 0.000 0.440 32 D N 0.736 121.062 120.400 -0.124 0.000 2.183 32 D HA -0.019 4.622 4.640 0.000 0.000 0.203 32 D C 0.961 177.199 176.300 -0.103 0.000 0.969 32 D CA 0.589 54.543 54.000 -0.075 0.000 0.842 32 D CB 0.054 40.829 40.800 -0.042 0.000 0.957 32 D HN 0.375 nan 8.370 nan 0.000 0.484 33 R N 0.232 120.640 120.500 -0.153 0.000 2.697 33 R HA 0.305 4.645 4.340 0.000 0.000 0.262 33 R C 1.324 177.481 176.300 -0.239 0.000 1.255 33 R CA -0.466 55.536 56.100 -0.163 0.000 1.136 33 R CB 0.351 30.546 30.300 -0.174 0.000 1.169 33 R HN 0.132 nan 8.270 nan 0.000 0.594 34 I N -3.388 117.009 120.570 -0.288 0.000 8.578 34 I HA -0.512 3.658 4.170 0.000 0.000 0.126 34 I C 0.547 176.565 176.117 -0.165 0.000 1.730 34 I CA 0.634 61.689 61.300 -0.409 0.000 2.201 34 I CB -0.504 36.931 38.000 -0.941 0.000 3.628 34 I HN 0.930 nan 8.210 nan 0.000 0.217 35 M N -0.693 118.847 119.600 -0.100 0.000 7.319 35 M HA -0.339 4.141 4.480 0.000 0.000 0.292 35 M C 0.749 177.055 176.300 0.011 0.000 0.480 35 M CA 2.577 57.864 55.300 -0.022 0.000 1.311 35 M CB -1.686 30.887 32.600 -0.045 0.000 0.421 35 M HN 0.919 nan 8.290 nan 0.000 0.545 36 S N -0.223 115.475 115.700 -0.003 0.000 3.021 36 S HA 0.563 5.033 4.470 0.000 0.000 0.252 36 S C 0.205 174.805 174.600 -0.000 0.000 0.996 36 S CA -0.485 57.719 58.200 0.007 0.000 1.084 36 S CB 0.509 63.715 63.200 0.011 0.000 1.021 36 S HN 0.351 nan 8.310 nan 0.000 0.566 37 L N 0.107 121.322 121.223 -0.013 0.000 2.675 37 L HA 0.402 4.742 4.340 0.000 0.000 0.190 37 L C 1.664 178.526 176.870 -0.013 0.000 1.372 37 L CA -0.125 54.707 54.840 -0.014 0.000 2.736 37 L CB -0.874 41.171 42.059 -0.023 0.000 2.582 37 L HN 0.252 nan 8.230 nan 0.000 1.043 38 T N -0.281 114.259 114.554 -0.024 0.000 13.132 38 T HA -0.429 3.921 4.350 0.000 0.000 0.419 38 T C 1.111 175.805 174.700 -0.010 0.000 1.442 38 T CA 2.693 64.781 62.100 -0.020 0.000 2.366 38 T CB -1.461 67.402 68.868 -0.008 0.000 2.813 38 T HN 1.201 nan 8.240 nan 0.000 0.650 39 A N 0.752 123.570 122.820 -0.003 0.000 2.079 39 A HA -0.301 4.019 4.320 0.000 0.000 0.230 39 A C 0.633 178.218 177.584 0.001 0.000 0.537 39 A CA 2.230 54.267 52.037 -0.000 0.000 1.134 39 A CB -1.654 17.345 19.000 -0.002 0.000 1.423 39 A HN 0.795 nan 8.150 nan 0.000 0.706 40 R N 0.906 121.405 120.500 -0.001 0.000 2.308 40 R HA 0.438 4.778 4.340 0.000 0.000 0.325 40 R C -0.239 176.063 176.300 0.003 0.000 1.161 40 R CA 0.321 56.421 56.100 0.000 0.000 1.022 40 R CB -0.504 29.795 30.300 -0.002 0.000 1.091 40 R HN 0.654 nan 8.270 nan 0.000 0.497 41 N N 2.000 120.703 118.700 0.005 0.000 2.621 41 N HA -0.128 4.612 4.740 0.000 0.000 0.269 41 N C -2.459 173.058 175.510 0.012 0.000 1.154 41 N CA -0.460 52.595 53.050 0.008 0.000 0.696 41 N CB -0.510 37.981 38.487 0.007 0.000 0.878 41 N HN 0.327 nan 8.380 nan 0.000 0.550 42 P HA 0.089 nan 4.420 nan 0.000 0.280 42 P C 0.050 177.365 177.300 0.025 0.000 1.278 42 P CA 0.214 63.326 63.100 0.020 0.000 0.787 42 P CB 0.319 32.028 31.700 0.016 0.000 1.163 43 D N -3.114 117.306 120.400 0.034 0.000 2.911 43 D HA -0.210 4.430 4.640 0.000 0.000 0.227 43 D C 0.807 177.128 176.300 0.035 0.000 1.164 43 D CA 1.015 55.035 54.000 0.032 0.000 0.782 43 D CB -1.451 39.359 40.800 0.017 0.000 1.094 43 D HN 0.326 nan 8.370 nan 0.000 0.425 44 A N -0.503 122.352 122.820 0.059 0.000 1.871 44 A HA 0.115 4.435 4.320 0.000 0.000 0.211 44 A C 1.735 179.378 177.584 0.098 0.000 1.207 44 A CA 0.812 52.888 52.037 0.064 0.000 0.620 44 A CB -0.451 18.588 19.000 0.066 0.000 0.860 44 A HN 0.279 nan 8.150 nan 0.000 0.450 45 F N 0.964 120.900 119.950 -0.023 0.000 2.325 45 F HA 0.004 4.531 4.527 0.000 0.000 0.299 45 F C 2.173 177.961 175.800 -0.020 0.000 1.090 45 F CA 1.079 59.063 58.000 -0.025 0.000 1.392 45 F CB -0.074 38.907 39.000 -0.032 0.000 1.053 45 F HN 0.089 nan 8.300 nan 0.000 0.521 46 R N -0.399 120.109 120.500 0.014 0.000 2.280 46 R HA -0.053 4.287 4.340 0.000 0.000 0.207 46 R C 1.881 178.120 176.300 -0.102 0.000 1.043 46 R CA 0.820 56.883 56.100 -0.063 0.000 1.006 46 R CB -0.225 30.082 30.300 0.012 0.000 0.885 46 R HN 0.438 nan 8.270 nan 0.000 0.467 47 Q N 0.157 119.904 119.800 -0.088 0.000 2.376 47 Q HA 0.035 4.375 4.340 0.000 0.000 0.206 47 Q C 0.129 176.061 176.000 -0.113 0.000 0.921 47 Q CA 0.223 55.979 55.803 -0.077 0.000 0.911 47 Q CB 0.530 29.245 28.738 -0.039 0.000 1.032 47 Q HN 0.414 nan 8.270 nan 0.000 0.510 48 Q N 1.237 120.931 119.800 -0.178 0.000 2.432 48 Q HA 0.016 4.356 4.340 0.000 0.000 0.264 48 Q C -1.920 173.964 176.000 -0.194 0.000 1.035 48 Q CA -0.987 54.699 55.803 -0.194 0.000 0.908 48 Q CB 0.112 28.679 28.738 -0.286 0.000 1.280 48 Q HN 0.074 nan 8.270 nan 0.000 0.455 49 P HA -0.079 nan 4.420 nan 0.000 0.309 49 P C 0.124 177.350 177.300 -0.124 0.000 1.423 49 P CA 0.395 63.431 63.100 -0.106 0.000 0.814 49 P CB 0.359 32.017 31.700 -0.070 0.000 1.900 50 Q N -2.369 117.380 119.800 -0.085 0.000 2.210 50 Q HA 0.278 4.618 4.340 0.000 0.000 0.252 50 Q C 1.684 177.655 176.000 -0.048 0.000 0.811 50 Q CA 0.189 55.949 55.803 -0.073 0.000 0.953 50 Q CB 0.218 28.926 28.738 -0.051 0.000 1.136 50 Q HN 0.218 nan 8.270 nan 0.000 0.491 51 A N 0.855 123.651 122.820 -0.041 0.000 2.016 51 A HA -0.092 4.228 4.320 0.000 0.000 0.217 51 A C 1.358 178.933 177.584 -0.015 0.000 1.162 51 A CA 1.311 53.335 52.037 -0.022 0.000 0.662 51 A CB -0.211 18.778 19.000 -0.019 0.000 0.812 51 A HN 0.279 nan 8.150 nan 0.000 0.450 52 N N -0.995 117.688 118.700 -0.028 0.000 2.402 52 N HA 0.043 4.783 4.740 0.000 0.000 0.174 52 N C 1.829 177.352 175.510 0.022 0.000 1.027 52 N CA 0.415 53.462 53.050 -0.005 0.000 0.891 52 N CB -0.049 38.428 38.487 -0.016 0.000 1.016 52 N HN 0.355 nan 8.380 nan 0.000 0.439 53 R N 0.454 120.927 120.500 -0.046 0.000 2.115 53 R HA 0.095 4.435 4.340 0.000 0.000 0.226 53 R C 1.689 178.037 176.300 0.080 0.000 1.100 53 R CA 0.714 56.806 56.100 -0.012 0.000 0.980 53 R CB -0.213 29.976 30.300 -0.186 0.000 0.875 53 R HN 0.240 nan 8.270 nan 0.000 0.445 54 L N -0.149 121.094 121.223 0.033 0.000 2.156 54 L HA -0.094 4.246 4.340 0.000 0.000 0.208 54 L C 2.137 179.034 176.870 0.046 0.000 1.095 54 L CA 1.021 55.884 54.840 0.038 0.000 0.770 54 L CB -0.159 41.910 42.059 0.017 0.000 0.914 54 L HN 0.106 nan 8.230 nan 0.000 0.439 55 S N -0.228 115.499 115.700 0.045 0.000 2.425 55 S HA 0.038 4.508 4.470 0.000 0.000 0.225 55 S C 1.963 176.591 174.600 0.047 0.000 1.024 55 S CA 0.828 59.052 58.200 0.040 0.000 0.951 55 S CB 0.044 63.262 63.200 0.029 0.000 0.796 55 S HN 0.429 nan 8.310 nan 0.000 0.498 56 A N 0.377 123.242 122.820 0.075 0.000 2.235 56 A HA 0.309 4.629 4.320 0.000 0.000 0.208 56 A C 1.706 179.311 177.584 0.036 0.000 1.172 56 A CA 0.333 52.405 52.037 0.058 0.000 0.786 56 A CB -0.358 18.716 19.000 0.125 0.000 0.804 56 A HN 0.539 nan 8.150 nan 0.000 0.479 57 I N -1.811 118.800 120.570 0.068 0.000 4.187 57 I HA 0.149 4.319 4.170 0.000 0.000 0.326 57 I C 1.530 177.679 176.117 0.053 0.000 1.302 57 I CA 0.306 61.642 61.300 0.059 0.000 1.196 57 I CB 0.254 38.309 38.000 0.092 0.000 1.095 57 I HN 0.249 nan 8.210 nan 0.000 0.411 58 L N 0.321 121.574 121.223 0.050 0.000 2.127 58 L HA 0.008 4.348 4.340 0.000 0.000 0.203 58 L C 1.914 178.818 176.870 0.057 0.000 1.080 58 L CA 1.040 55.909 54.840 0.049 0.000 0.768 58 L CB -0.318 41.765 42.059 0.040 0.000 0.924 58 L HN 0.141 nan 8.230 nan 0.000 0.444 59 E N 0.176 120.408 120.200 0.054 0.000 2.481 59 E HA -0.012 4.338 4.350 0.000 0.000 0.195 59 E C 2.014 178.682 176.600 0.114 0.000 1.047 59 E CA 0.579 57.022 56.400 0.071 0.000 0.867 59 E CB 0.195 29.926 29.700 0.052 0.000 0.858 59 E HN 0.433 nan 8.360 nan 0.000 0.513 60 A N 1.256 124.133 122.820 0.096 0.000 1.874 60 A HA -0.094 4.226 4.320 0.000 0.000 0.214 60 A C 2.491 180.249 177.584 0.290 0.000 1.189 60 A CA 1.082 53.211 52.037 0.153 0.000 0.615 60 A CB -0.620 18.378 19.000 -0.004 0.000 0.830 60 A HN 0.204 nan 8.150 nan 0.000 0.443 61 V N -3.058 116.957 119.914 0.169 0.000 2.626 61 V HA 0.088 4.208 4.120 0.000 0.000 0.252 61 V C 1.117 177.279 176.094 0.113 0.000 1.067 61 V CA 1.426 63.810 62.300 0.141 0.000 1.081 61 V CB -0.500 31.375 31.823 0.087 0.000 0.686 61 V HN 0.393 nan 8.190 nan 0.000 0.468 62 V N 2.694 122.675 119.914 0.112 0.000 2.454 62 V HA 0.539 4.659 4.120 0.000 0.000 0.267 62 V C -2.649 173.503 176.094 0.097 0.000 0.993 62 V CA -1.930 60.417 62.300 0.079 0.000 0.836 62 V CB 1.168 33.021 31.823 0.050 0.000 1.055 62 V HN 0.374 nan 8.190 nan 0.000 0.452 63 P HA 0.269 nan 4.420 nan 0.000 0.266 63 P C 0.098 177.446 177.300 0.081 0.000 1.193 63 P CA 0.498 63.682 63.100 0.141 0.000 0.770 63 P CB 0.770 32.552 31.700 0.137 0.000 0.836 64 A N 3.845 126.713 122.820 0.081 0.000 2.388 64 A HA 0.569 4.889 4.320 0.000 0.000 0.280 64 A C 0.017 177.629 177.584 0.047 0.000 1.377 64 A CA -0.223 51.846 52.037 0.054 0.000 0.863 64 A CB 0.532 19.561 19.000 0.048 0.000 1.416 64 A HN 0.509 nan 8.150 nan 0.000 0.517 65 R N -1.260 119.262 120.500 0.037 0.000 2.561 65 R HA 0.584 4.924 4.340 0.000 0.000 0.297 65 R C -0.876 175.444 176.300 0.033 0.000 0.969 65 R CA -0.342 55.778 56.100 0.033 0.000 0.879 65 R CB 2.129 32.444 30.300 0.025 0.000 1.178 65 R HN 0.822 nan 8.270 nan 0.000 0.445 66 A N 2.668 125.510 122.820 0.037 0.000 2.325 66 A HA 0.421 4.741 4.320 0.000 0.000 0.333 66 A C -0.649 176.961 177.584 0.044 0.000 1.155 66 A CA -0.874 51.187 52.037 0.039 0.000 0.814 66 A CB 0.706 19.732 19.000 0.043 0.000 1.206 66 A HN 0.846 nan 8.150 nan 0.000 0.482 67 N N 2.574 121.305 118.700 0.052 0.000 2.437 67 N HA 0.357 5.097 4.740 0.000 0.000 0.243 67 N C -2.269 173.299 175.510 0.097 0.000 1.041 67 N CA -1.237 51.857 53.050 0.072 0.000 0.940 67 N CB 1.184 39.725 38.487 0.089 0.000 1.133 67 N HN 0.371 nan 8.380 nan 0.000 0.506 68 P HA 0.000 nan 4.420 nan 0.000 0.252 68 P C 0.481 177.822 177.300 0.068 0.000 1.265 68 P CA 0.552 63.694 63.100 0.070 0.000 0.775 68 P CB 0.273 32.001 31.700 0.046 0.000 1.128 69 T N -1.919 112.684 114.554 0.083 0.000 2.915 69 T HA -0.131 4.219 4.350 0.000 0.000 0.269 69 T C 0.819 175.449 174.700 -0.116 0.000 1.071 69 T CA 1.466 63.562 62.100 -0.005 0.000 1.132 69 T CB -0.658 68.213 68.868 0.005 0.000 0.878 69 T HN 0.376 nan 8.240 nan 0.000 0.479 70 H N 0.106 119.194 119.070 0.031 0.000 2.487 70 H HA 0.362 4.918 4.556 0.000 0.000 0.290 70 H C 1.437 176.831 175.328 0.111 0.000 1.081 70 H CA -0.123 55.971 56.048 0.077 0.000 1.116 70 H CB 0.379 30.195 29.762 0.090 0.000 1.560 70 H HN 0.428 nan 8.280 nan 0.000 0.548 71 E N 0.017 120.306 120.200 0.149 0.000 2.419 71 E HA 0.080 4.430 4.350 0.000 0.000 0.197 71 E C 1.235 177.886 176.600 0.085 0.000 0.920 71 E CA 0.036 56.504 56.400 0.113 0.000 1.085 71 E CB 0.413 30.164 29.700 0.086 0.000 1.084 71 E HN 0.151 nan 8.360 nan 0.000 0.490 72 K N 0.912 121.347 120.400 0.059 0.000 2.288 72 K HA -0.008 4.312 4.320 0.000 0.000 0.201 72 K C 1.939 178.565 176.600 0.043 0.000 1.048 72 K CA 0.605 56.917 56.287 0.042 0.000 0.956 72 K CB 0.256 32.772 32.500 0.026 0.000 0.746 72 K HN -0.052 nan 8.250 nan 0.000 0.461 73 V N 1.324 121.264 119.914 0.044 0.000 2.591 73 V HA -0.139 3.981 4.120 0.000 0.000 0.249 73 V C 1.987 178.175 176.094 0.156 0.000 1.053 73 V CA 1.108 63.435 62.300 0.046 0.000 1.068 73 V CB -0.179 31.604 31.823 -0.066 0.000 0.689 73 V HN 0.291 nan 8.190 nan 0.000 0.462 74 L N 0.180 121.534 121.223 0.219 0.000 2.156 74 L HA -0.005 4.335 4.340 0.000 0.000 0.208 74 L C 2.466 179.389 176.870 0.087 0.000 1.095 74 L CA 1.349 56.312 54.840 0.205 0.000 0.770 74 L CB -0.345 41.804 42.059 0.151 0.000 0.914 74 L HN 0.304 nan 8.230 nan 0.000 0.439 75 A N -0.212 122.651 122.820 0.071 0.000 1.969 75 A HA -0.206 4.114 4.320 0.000 0.000 0.218 75 A C 2.225 179.832 177.584 0.038 0.000 1.169 75 A CA 1.735 53.797 52.037 0.043 0.000 0.635 75 A CB -0.648 18.374 19.000 0.038 0.000 0.810 75 A HN 0.559 nan 8.150 nan 0.000 0.445 76 I N -0.841 119.757 120.570 0.047 0.000 2.716 76 I HA -0.077 4.093 4.170 0.000 0.000 0.259 76 I C 1.853 177.996 176.117 0.044 0.000 1.172 76 I CA 0.655 61.979 61.300 0.039 0.000 1.478 76 I CB 0.172 38.193 38.000 0.035 0.000 1.104 76 I HN 0.136 nan 8.210 nan 0.000 0.439 77 V N 1.334 121.287 119.914 0.064 0.000 2.358 77 V HA -0.242 3.878 4.120 0.000 0.000 0.246 77 V C 2.061 178.172 176.094 0.029 0.000 1.047 77 V CA 2.122 64.461 62.300 0.064 0.000 1.035 77 V CB -0.917 30.975 31.823 0.115 0.000 0.658 77 V HN 0.438 nan 8.190 nan 0.000 0.452 78 N N 0.162 118.871 118.700 0.015 0.000 2.331 78 N HA -0.034 4.706 4.740 0.000 0.000 0.180 78 N C 1.605 177.118 175.510 0.006 0.000 1.019 78 N CA 1.118 54.168 53.050 -0.000 0.000 0.881 78 N CB -0.222 38.260 38.487 -0.009 0.000 0.972 78 N HN 0.437 nan 8.380 nan 0.000 0.435 79 A N -0.501 122.326 122.820 0.013 0.000 2.168 79 A HA 0.080 4.400 4.320 0.000 0.000 0.215 79 A C 1.585 179.176 177.584 0.011 0.000 1.152 79 A CA 0.669 52.713 52.037 0.012 0.000 0.716 79 A CB -0.211 18.798 19.000 0.015 0.000 0.794 79 A HN 0.302 nan 8.150 nan 0.000 0.465 80 L N -2.091 119.140 121.223 0.014 0.000 2.693 80 L HA 0.237 4.577 4.340 0.000 0.000 0.235 80 L C 2.384 179.260 176.870 0.010 0.000 1.127 80 L CA 0.522 55.370 54.840 0.013 0.000 0.914 80 L CB 0.114 42.184 42.059 0.019 0.000 1.193 80 L HN 0.342 nan 8.230 nan 0.000 0.502 81 A N 0.142 122.965 122.820 0.006 0.000 1.871 81 A HA -0.018 4.302 4.320 0.000 0.000 0.211 81 A C 2.059 179.642 177.584 -0.001 0.000 1.207 81 A CA 0.659 52.697 52.037 0.001 0.000 0.620 81 A CB -0.054 18.944 19.000 -0.004 0.000 0.860 81 A HN 0.260 nan 8.150 nan 0.000 0.450 82 E N 0.072 120.271 120.200 -0.002 0.000 2.285 82 E HA -0.090 4.260 4.350 0.000 0.000 0.194 82 E C 1.172 177.772 176.600 -0.001 0.000 0.997 82 E CA 0.331 56.729 56.400 -0.003 0.000 0.845 82 E CB -0.209 29.490 29.700 -0.003 0.000 0.782 82 E HN 0.620 nan 8.360 nan 0.000 0.491 83 N N 1.384 120.085 118.700 0.001 0.000 2.521 83 N HA -0.112 4.628 4.740 0.000 0.000 0.188 83 N C 0.151 175.662 175.510 0.002 0.000 1.146 83 N CA 0.084 53.136 53.050 0.003 0.000 0.893 83 N CB 0.074 38.565 38.487 0.005 0.000 0.975 83 N HN 0.020 nan 8.380 nan 0.000 0.451 84 R N -0.857 119.643 120.500 -0.000 0.000 3.336 84 R HA -0.228 4.112 4.340 0.000 0.000 0.260 84 R C 0.328 176.629 176.300 0.000 0.000 1.032 84 R CA 0.455 56.553 56.100 -0.002 0.000 0.693 84 R CB -1.544 28.753 30.300 -0.006 0.000 1.134 84 R HN 0.348 nan 8.270 nan 0.000 0.433 85 A N 0.215 123.037 122.820 0.004 0.000 2.014 85 A HA 0.262 4.582 4.320 0.000 0.000 0.210 85 A C 1.073 178.661 177.584 0.007 0.000 1.188 85 A CA 0.913 52.954 52.037 0.006 0.000 0.731 85 A CB 0.299 19.304 19.000 0.009 0.000 0.858 85 A HN 0.513 nan 8.150 nan 0.000 0.464 86 I N -4.288 116.286 120.570 0.007 0.000 3.239 86 I HA 0.599 4.769 4.170 0.000 0.000 0.314 86 I C -0.724 175.396 176.117 0.004 0.000 1.126 86 I CA -1.382 59.923 61.300 0.008 0.000 0.973 86 I CB 1.655 39.663 38.000 0.014 0.000 1.252 86 I HN -0.146 nan 8.210 nan 0.000 0.463 87 R N 1.648 122.150 120.500 0.005 0.000 2.459 87 R HA 0.344 4.684 4.340 0.000 0.000 0.281 87 R C -1.875 174.426 176.300 0.001 0.000 1.050 87 R CA -1.384 54.716 56.100 0.001 0.000 1.055 87 R CB 0.911 31.212 30.300 0.001 0.000 1.045 87 R HN 0.444 nan 8.270 nan 0.000 0.495 88 P HA -0.122 nan 4.420 nan 0.000 0.219 88 P C -0.102 177.196 177.300 -0.004 0.000 1.146 88 P CA 1.291 64.388 63.100 -0.006 0.000 0.808 88 P CB 0.307 32.002 31.700 -0.008 0.000 0.779 89 D N -1.008 119.391 120.400 -0.001 0.000 2.249 89 D HA -0.068 4.572 4.640 0.000 0.000 0.205 89 D C 1.453 177.758 176.300 0.008 0.000 0.962 89 D CA 0.687 54.688 54.000 0.001 0.000 0.860 89 D CB -0.331 40.469 40.800 0.001 0.000 0.955 89 D HN 0.263 nan 8.370 nan 0.000 0.505 90 E N 0.219 120.425 120.200 0.010 0.000 2.512 90 E HA 0.083 4.433 4.350 0.000 0.000 0.195 90 E C 1.538 178.155 176.600 0.028 0.000 1.083 90 E CA -0.119 56.292 56.400 0.019 0.000 0.873 90 E CB 0.211 29.921 29.700 0.017 0.000 0.897 90 E HN 0.209 nan 8.360 nan 0.000 0.514 91 A N 0.683 123.515 122.820 0.020 0.000 2.121 91 A HA -0.039 4.281 4.320 0.000 0.000 0.218 91 A C 2.123 179.734 177.584 0.045 0.000 1.154 91 A CA 1.285 53.335 52.037 0.021 0.000 0.679 91 A CB -0.240 18.753 19.000 -0.012 0.000 0.795 91 A HN 0.325 nan 8.150 nan 0.000 0.458 92 G N -1.291 107.537 108.800 0.048 0.000 2.986 92 G HA2 0.243 4.203 3.960 0.000 0.000 0.213 92 G HA3 0.243 4.203 3.960 0.000 0.000 0.213 92 G C 1.113 176.067 174.900 0.090 0.000 1.156 92 G CA 0.739 45.883 45.100 0.074 0.000 0.763 92 G HN 0.478 nan 8.290 nan 0.000 0.547 93 L N 0.154 121.420 121.223 0.070 0.000 2.609 93 L HA 0.376 4.716 4.340 0.000 0.000 0.230 93 L C 1.753 178.658 176.870 0.059 0.000 1.087 93 L CA 0.841 55.714 54.840 0.056 0.000 0.874 93 L CB -0.170 41.910 42.059 0.035 0.000 1.114 93 L HN 0.028 nan 8.230 nan 0.000 0.488 94 V N -0.712 119.249 119.914 0.079 0.000 3.307 94 V HA -0.092 4.028 4.120 0.000 0.000 0.253 94 V C 2.155 178.317 176.094 0.112 0.000 1.149 94 V CA 0.703 63.048 62.300 0.074 0.000 1.112 94 V CB -0.207 31.655 31.823 0.066 0.000 0.777 94 V HN 0.528 nan 8.190 nan 0.000 0.464 95 Y N 0.525 120.826 120.300 0.001 0.000 2.206 95 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 95 Y C 2.204 178.101 175.900 -0.005 0.000 1.123 95 Y CA 1.925 60.025 58.100 -0.000 0.000 1.142 95 Y CB 0.239 38.706 38.460 0.011 0.000 1.006 95 Y HN 0.297 nan 8.280 nan 0.000 0.518 96 D N -0.031 120.364 120.400 -0.008 0.000 2.348 96 D HA -0.039 4.601 4.640 0.000 0.000 0.216 96 D C 1.877 178.127 176.300 -0.084 0.000 0.970 96 D CA 0.921 54.868 54.000 -0.088 0.000 0.889 96 D CB -0.012 40.790 40.800 0.004 0.000 0.912 96 D HN 0.495 nan 8.370 nan 0.000 0.524 97 A N 0.136 122.928 122.820 -0.048 0.000 1.903 97 A HA 0.023 4.343 4.320 0.000 0.000 0.213 97 A C 2.187 179.738 177.584 -0.056 0.000 1.185 97 A CA 0.374 52.390 52.037 -0.035 0.000 0.628 97 A CB -0.470 18.528 19.000 -0.003 0.000 0.830 97 A HN 0.179 nan 8.150 nan 0.000 0.446 98 L N -0.411 120.768 121.223 -0.074 0.000 2.291 98 L HA -0.053 4.287 4.340 0.000 0.000 0.214 98 L C 2.184 178.973 176.870 -0.134 0.000 1.120 98 L CA 0.509 55.301 54.840 -0.079 0.000 0.799 98 L CB -0.349 41.674 42.059 -0.059 0.000 0.925 98 L HN 0.347 nan 8.230 nan 0.000 0.446 99 L N -0.804 120.291 121.223 -0.213 0.000 2.313 99 L HA -0.136 4.204 4.340 0.000 0.000 0.214 99 L C 2.451 179.231 176.870 -0.150 0.000 1.119 99 L CA 0.531 55.221 54.840 -0.249 0.000 0.809 99 L CB -0.112 41.731 42.059 -0.360 0.000 0.933 99 L HN 0.256 nan 8.230 nan 0.000 0.449 100 Q N 0.043 119.777 119.800 -0.111 0.000 2.250 100 Q HA -0.040 4.300 4.340 0.000 0.000 0.200 100 Q C 2.206 178.162 176.000 -0.074 0.000 0.941 100 Q CA 0.989 56.741 55.803 -0.084 0.000 0.872 100 Q CB 0.205 28.904 28.738 -0.065 0.000 0.965 100 Q HN 0.235 nan 8.270 nan 0.000 0.480 101 R N -0.499 119.975 120.500 -0.043 0.000 2.075 101 R HA -0.082 4.258 4.340 0.000 0.000 0.232 101 R C 2.168 178.498 176.300 0.050 0.000 1.126 101 R CA 1.632 57.742 56.100 0.016 0.000 0.963 101 R CB -0.391 29.932 30.300 0.039 0.000 0.858 101 R HN 0.344 nan 8.270 nan 0.000 0.435 102 V N -2.456 117.462 119.914 0.007 0.000 2.871 102 V HA 0.123 4.243 4.120 0.000 0.000 0.256 102 V C 2.088 178.172 176.094 -0.017 0.000 1.082 102 V CA 1.393 63.710 62.300 0.027 0.000 1.105 102 V CB -0.325 31.488 31.823 -0.016 0.000 0.713 102 V HN 0.192 nan 8.190 nan 0.000 0.473 103 A N 0.794 123.570 122.820 -0.073 0.000 2.014 103 A HA -0.022 4.298 4.320 0.000 0.000 0.218 103 A C 2.382 179.868 177.584 -0.163 0.000 1.163 103 A CA 1.365 53.346 52.037 -0.094 0.000 0.652 103 A CB -0.477 18.469 19.000 -0.090 0.000 0.808 103 A HN 0.562 nan 8.150 nan 0.000 0.449 104 R N -1.905 118.420 120.500 -0.293 0.000 2.148 104 R HA -0.021 4.319 4.340 0.000 0.000 0.223 104 R C -0.593 175.231 176.300 -0.795 0.000 1.088 104 R CA 0.816 56.546 56.100 -0.617 0.000 0.985 104 R CB -0.087 29.663 30.300 -0.915 0.000 0.880 104 R HN 0.641 nan 8.270 nan 0.000 0.451 105 Y N -0.441 119.848 120.300 -0.018 0.000 2.535 105 Y HA 0.306 4.856 4.550 0.000 0.000 0.341 105 Y C -0.896 174.995 175.900 -0.016 0.000 1.041 105 Y CA -0.932 57.159 58.100 -0.015 0.000 1.307 105 Y CB 0.714 39.165 38.460 -0.014 0.000 1.095 105 Y HN -0.171 nan 8.280 nan 0.000 0.534 106 N N 1.941 120.687 118.700 0.077 0.000 2.609 106 N HA 0.494 5.234 4.740 0.000 0.000 0.234 106 N C -0.683 174.854 175.510 0.046 0.000 1.001 106 N CA -0.047 53.031 53.050 0.046 0.000 0.926 106 N CB 0.719 39.214 38.487 0.013 0.000 1.130 106 N HN 0.495 nan 8.380 nan 0.000 0.510 107 S N 0.471 116.200 115.700 0.048 0.000 2.998 107 S HA 0.589 5.059 4.470 0.000 0.000 0.323 107 S C 1.065 175.679 174.600 0.023 0.000 1.141 107 S CA -0.406 57.815 58.200 0.034 0.000 0.873 107 S CB 0.773 63.996 63.200 0.038 0.000 1.315 107 S HN 0.457 nan 8.310 nan 0.000 0.637 108 G N 0.804 109.614 108.800 0.016 0.000 2.939 108 G HA2 0.011 3.971 3.960 0.000 0.000 0.210 108 G HA3 0.011 3.971 3.960 0.000 0.000 0.210 108 G C 0.937 175.841 174.900 0.008 0.000 1.160 108 G CA 0.246 45.353 45.100 0.011 0.000 0.770 108 G HN 0.579 nan 8.290 nan 0.000 0.543 109 N N -0.123 118.581 118.700 0.007 0.000 2.415 109 N HA -0.027 4.713 4.740 0.000 0.000 0.176 109 N C 2.046 177.556 175.510 0.001 0.000 1.042 109 N CA 0.571 53.621 53.050 0.000 0.000 0.902 109 N CB 0.225 38.708 38.487 -0.007 0.000 0.986 109 N HN 0.072 nan 8.380 nan 0.000 0.447 110 V N 0.516 120.436 119.914 0.010 0.000 2.407 110 V HA -0.096 4.024 4.120 0.000 0.000 0.245 110 V C 2.257 178.357 176.094 0.010 0.000 1.041 110 V CA 1.178 63.486 62.300 0.014 0.000 1.040 110 V CB -0.465 31.378 31.823 0.032 0.000 0.671 110 V HN 0.346 nan 8.190 nan 0.000 0.455 111 Q N 0.066 119.873 119.800 0.010 0.000 2.079 111 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 111 Q C 2.355 178.359 176.000 0.007 0.000 0.974 111 Q CA 2.039 57.848 55.803 0.009 0.000 0.840 111 Q CB -0.684 28.060 28.738 0.010 0.000 0.898 111 Q HN 0.594 nan 8.270 nan 0.000 0.430 112 T N 1.263 115.820 114.554 0.004 0.000 2.951 112 T HA -0.054 4.296 4.350 0.000 0.000 0.268 112 T C 1.481 176.181 174.700 0.001 0.000 1.073 112 T CA 0.660 62.762 62.100 0.003 0.000 1.134 112 T CB -0.121 68.747 68.868 0.001 0.000 0.884 112 T HN 0.319 nan 8.240 nan 0.000 0.479 113 N N 0.650 119.350 118.700 0.000 0.000 2.515 113 N HA 0.047 4.787 4.740 0.000 0.000 0.185 113 N C 1.105 176.616 175.510 0.001 0.000 1.109 113 N CA 0.234 53.283 53.050 -0.002 0.000 0.903 113 N CB 0.127 38.610 38.487 -0.006 0.000 0.969 113 N HN 0.232 nan 8.380 nan 0.000 0.450 114 L N -0.006 121.220 121.223 0.004 0.000 2.388 114 L HA 0.033 4.373 4.340 0.000 0.000 0.209 114 L C 1.607 178.483 176.870 0.009 0.000 1.061 114 L CA 0.976 55.820 54.840 0.007 0.000 0.834 114 L CB -0.729 41.334 42.059 0.007 0.000 1.029 114 L HN 0.015 nan 8.230 nan 0.000 0.473 115 D N -0.110 120.295 120.400 0.009 0.000 2.269 115 D HA -0.197 4.443 4.640 0.000 0.000 0.208 115 D C 2.187 178.492 176.300 0.008 0.000 0.963 115 D CA 0.672 54.678 54.000 0.009 0.000 0.864 115 D CB 0.371 41.176 40.800 0.008 0.000 0.936 115 D HN -0.074 nan 8.370 nan 0.000 0.505 116 R N -0.431 120.073 120.500 0.006 0.000 2.189 116 R HA 0.252 4.592 4.340 0.000 0.000 0.203 116 R C 1.956 178.259 176.300 0.005 0.000 1.012 116 R CA 0.413 56.516 56.100 0.004 0.000 1.015 116 R CB -0.335 29.966 30.300 0.002 0.000 0.938 116 R HN 0.226 nan 8.270 nan 0.000 0.472 117 L N 0.286 121.513 121.223 0.006 0.000 2.179 117 L HA -0.038 4.302 4.340 0.000 0.000 0.208 117 L C 1.765 178.641 176.870 0.011 0.000 1.096 117 L CA 0.838 55.682 54.840 0.008 0.000 0.779 117 L CB 0.003 42.066 42.059 0.008 0.000 0.922 117 L HN 0.176 nan 8.230 nan 0.000 0.443 118 V N -3.926 115.996 119.914 0.013 0.000 2.809 118 V HA 0.005 4.125 4.120 0.000 0.000 0.256 118 V C 2.064 178.166 176.094 0.013 0.000 1.080 118 V CA 1.533 63.842 62.300 0.015 0.000 1.102 118 V CB -1.209 30.624 31.823 0.018 0.000 0.705 118 V HN 0.368 nan 8.190 nan 0.000 0.475 119 G N -0.098 108.708 108.800 0.010 0.000 2.539 119 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 119 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 119 G C 1.117 176.022 174.900 0.008 0.000 1.141 119 G CA 0.732 45.837 45.100 0.009 0.000 0.806 119 G HN 0.548 nan 8.290 nan 0.000 0.533 120 D N 0.054 120.459 120.400 0.008 0.000 2.363 120 D HA -0.044 4.596 4.640 0.000 0.000 0.220 120 D C 2.521 178.826 176.300 0.008 0.000 0.994 120 D CA 1.062 55.066 54.000 0.007 0.000 0.890 120 D CB 0.310 41.113 40.800 0.006 0.000 0.906 120 D HN 0.255 nan 8.370 nan 0.000 0.530 121 V N -3.347 116.573 119.914 0.010 0.000 3.379 121 V HA 0.272 4.392 4.120 0.000 0.000 0.249 121 V C 2.042 178.142 176.094 0.010 0.000 1.184 121 V CA 0.040 62.346 62.300 0.011 0.000 1.106 121 V CB -0.166 31.665 31.823 0.013 0.000 0.826 121 V HN -0.071 nan 8.190 nan 0.000 0.465 122 R N 0.884 121.390 120.500 0.010 0.000 2.090 122 R HA 0.051 4.391 4.340 0.000 0.000 0.228 122 R C 2.032 178.336 176.300 0.008 0.000 1.110 122 R CA 1.785 57.890 56.100 0.009 0.000 0.973 122 R CB -0.114 30.192 30.300 0.010 0.000 0.869 122 R HN 0.617 nan 8.270 nan 0.000 0.440 123 E N -0.274 119.930 120.200 0.008 0.000 2.479 123 E HA 0.071 4.421 4.350 0.000 0.000 0.193 123 E C 1.379 177.983 176.600 0.007 0.000 1.049 123 E CA 0.200 56.605 56.400 0.007 0.000 0.870 123 E CB 0.585 30.289 29.700 0.006 0.000 0.944 123 E HN 0.294 nan 8.360 nan 0.000 0.492 124 A N 0.692 123.517 122.820 0.007 0.000 1.903 124 A HA -0.042 4.278 4.320 0.000 0.000 0.213 124 A C 2.301 179.890 177.584 0.007 0.000 1.185 124 A CA 0.506 52.548 52.037 0.007 0.000 0.628 124 A CB -0.215 18.790 19.000 0.008 0.000 0.830 124 A HN 0.097 nan 8.150 nan 0.000 0.446 125 V N 0.138 120.056 119.914 0.007 0.000 2.626 125 V HA -0.165 3.955 4.120 0.000 0.000 0.252 125 V C 2.912 179.010 176.094 0.006 0.000 1.067 125 V CA 1.549 63.853 62.300 0.006 0.000 1.081 125 V CB -1.083 30.744 31.823 0.006 0.000 0.686 125 V HN 0.575 nan 8.190 nan 0.000 0.468 126 A N -0.645 122.179 122.820 0.006 0.000 1.898 126 A HA -0.239 4.081 4.320 0.000 0.000 0.216 126 A C 2.182 179.770 177.584 0.006 0.000 1.181 126 A CA 1.504 53.545 52.037 0.006 0.000 0.620 126 A CB -0.424 18.580 19.000 0.006 0.000 0.819 126 A HN 0.556 nan 8.150 nan 0.000 0.442 127 Q N -1.430 118.374 119.800 0.007 0.000 2.364 127 Q HA -0.147 4.193 4.340 0.000 0.000 0.207 127 Q C 2.173 178.177 176.000 0.008 0.000 0.970 127 Q CA 1.283 57.090 55.803 0.007 0.000 0.888 127 Q CB -0.029 28.713 28.738 0.007 0.000 0.951 127 Q HN 0.533 nan 8.270 nan 0.000 0.469 128 R N 0.862 121.366 120.500 0.007 0.000 2.090 128 R HA -0.012 4.328 4.340 0.000 0.000 0.219 128 R C 1.617 177.921 176.300 0.007 0.000 1.100 128 R CA 1.075 57.179 56.100 0.007 0.000 0.991 128 R CB 0.145 30.449 30.300 0.007 0.000 0.893 128 R HN 0.166 nan 8.270 nan 0.000 0.443 129 E N 0.125 120.328 120.200 0.006 0.000 2.110 129 E HA -0.169 4.181 4.350 0.000 0.000 0.193 129 E C 1.765 178.369 176.600 0.007 0.000 0.988 129 E CA 1.205 57.608 56.400 0.006 0.000 0.804 129 E CB 0.063 29.766 29.700 0.005 0.000 0.745 129 E HN 0.324 nan 8.360 nan 0.000 0.458 130 R N 0.096 120.600 120.500 0.007 0.000 2.161 130 R HA 0.119 4.459 4.340 0.000 0.000 0.213 130 R C 2.172 178.477 176.300 0.008 0.000 1.055 130 R CA 0.788 56.893 56.100 0.007 0.000 0.996 130 R CB -0.102 30.202 30.300 0.007 0.000 0.901 130 R HN 0.029 nan 8.270 nan 0.000 0.456 131 A N 1.338 124.163 122.820 0.009 0.000 1.929 131 A HA -0.132 4.188 4.320 0.000 0.000 0.216 131 A C 2.004 179.595 177.584 0.011 0.000 1.176 131 A CA 0.939 52.983 52.037 0.010 0.000 0.628 131 A CB -0.120 18.887 19.000 0.012 0.000 0.816 131 A HN 0.076 nan 8.150 nan 0.000 0.444 132 Q N -0.119 119.687 119.800 0.009 0.000 2.172 132 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 132 Q C 2.084 178.089 176.000 0.009 0.000 0.964 132 Q CA 1.541 57.349 55.803 0.009 0.000 0.855 132 Q CB -0.312 28.430 28.738 0.006 0.000 0.918 132 Q HN 0.795 nan 8.270 nan 0.000 0.444 133 Q N -0.855 118.950 119.800 0.009 0.000 2.187 133 Q HA -0.059 4.281 4.340 0.000 0.000 0.199 133 Q C 1.909 177.916 176.000 0.011 0.000 0.957 133 Q CA 0.718 56.527 55.803 0.010 0.000 0.857 133 Q CB 0.197 28.941 28.738 0.010 0.000 0.929 133 Q HN 0.480 nan 8.270 nan 0.000 0.453 134 Q N -0.686 119.120 119.800 0.010 0.000 2.036 134 Q HA 0.016 4.356 4.340 0.000 0.000 0.195 134 Q C 1.129 177.134 176.000 0.009 0.000 0.971 134 Q CA 0.984 56.792 55.803 0.008 0.000 0.826 134 Q CB 0.282 29.024 28.738 0.007 0.000 0.896 134 Q HN 0.525 nan 8.270 nan 0.000 0.449 135 G N 1.141 109.948 108.800 0.012 0.000 2.157 135 G HA2 -0.205 3.755 3.960 0.000 0.000 0.248 135 G HA3 -0.205 3.755 3.960 0.000 0.000 0.248 135 G C -0.097 174.813 174.900 0.017 0.000 0.979 135 G CA 0.240 45.350 45.100 0.017 0.000 0.650 135 G HN 0.196 nan 8.290 nan 0.000 0.529 136 N N -0.285 118.422 118.700 0.012 0.000 2.317 136 N HA 0.676 5.416 4.740 0.000 0.000 0.245 136 N C 1.798 177.318 175.510 0.016 0.000 1.294 136 N CA 0.457 53.513 53.050 0.009 0.000 0.924 136 N CB 0.318 38.808 38.487 0.005 0.000 1.186 136 N HN 0.461 nan 8.380 nan 0.000 0.495 137 L N -2.047 119.184 121.223 0.014 0.000 3.470 137 L HA -0.359 3.981 4.340 0.000 0.000 0.128 137 L C 1.763 178.650 176.870 0.028 0.000 4.405 137 L CA 1.830 56.681 54.840 0.018 0.000 0.603 137 L CB -1.755 40.315 42.059 0.019 0.000 3.528 137 L HN 0.669 nan 8.230 nan 0.000 0.821 138 G N -0.945 107.879 108.800 0.041 0.000 2.421 138 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 138 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 138 G C 1.356 176.296 174.900 0.066 0.000 1.171 138 G CA 1.279 46.417 45.100 0.064 0.000 0.775 138 G HN 0.468 nan 8.290 nan 0.000 0.543 139 S N -0.200 115.534 115.700 0.056 0.000 2.496 139 S HA 0.062 4.532 4.470 0.000 0.000 0.224 139 S C 2.037 176.650 174.600 0.020 0.000 0.996 139 S CA 0.880 59.112 58.200 0.053 0.000 0.927 139 S CB 0.045 63.278 63.200 0.054 0.000 0.774 139 S HN 0.317 nan 8.310 nan 0.000 0.524 140 M N 2.095 121.703 119.600 0.012 0.000 2.193 140 M HA 0.029 4.509 4.480 0.000 0.000 0.265 140 M C 1.929 178.231 176.300 0.003 0.000 1.071 140 M CA 1.108 56.408 55.300 -0.001 0.000 1.140 140 M CB -0.366 32.233 32.600 -0.003 0.000 1.369 140 M HN 0.211 nan 8.290 nan 0.000 0.423 141 V N -1.576 118.345 119.914 0.011 0.000 2.809 141 V HA 0.103 4.223 4.120 0.000 0.000 0.256 141 V C 2.105 178.211 176.094 0.021 0.000 1.080 141 V CA 1.383 63.689 62.300 0.011 0.000 1.102 141 V CB -2.015 29.812 31.823 0.007 0.000 0.705 141 V HN 0.410 nan 8.190 nan 0.000 0.475 142 A N 0.185 123.021 122.820 0.025 0.000 2.016 142 A HA 0.145 4.465 4.320 0.000 0.000 0.217 142 A C 2.030 179.641 177.584 0.044 0.000 1.162 142 A CA 1.594 53.663 52.037 0.052 0.000 0.662 142 A CB -0.316 18.716 19.000 0.053 0.000 0.812 142 A HN 0.551 nan 8.150 nan 0.000 0.450 143 L N -0.482 120.745 121.223 0.006 0.000 2.202 143 L HA 0.122 4.462 4.340 0.000 0.000 0.205 143 L C 1.581 178.458 176.870 0.012 0.000 1.083 143 L CA 1.469 56.300 54.840 -0.016 0.000 0.790 143 L CB -0.531 41.500 42.059 -0.048 0.000 0.942 143 L HN 0.213 nan 8.230 nan 0.000 0.452 144 N N 0.284 118.988 118.700 0.007 0.000 2.188 144 N HA -0.068 4.672 4.740 0.000 0.000 0.184 144 N C 1.813 177.325 175.510 0.003 0.000 1.018 144 N CA 1.377 54.428 53.050 0.001 0.000 0.858 144 N CB -0.265 38.222 38.487 0.000 0.000 0.989 144 N HN 0.483 nan 8.380 nan 0.000 0.426 145 A N -0.122 122.716 122.820 0.030 0.000 1.930 145 A HA -0.072 4.248 4.320 0.000 0.000 0.217 145 A C 1.985 179.553 177.584 -0.025 0.000 1.175 145 A CA 0.715 52.777 52.037 0.041 0.000 0.627 145 A CB -0.766 18.314 19.000 0.133 0.000 0.815 145 A HN 0.238 nan 8.150 nan 0.000 0.443 146 F N 0.300 120.079 119.950 -0.284 0.000 2.293 146 F HA 0.025 4.552 4.527 0.000 0.000 0.300 146 F C 1.760 177.368 175.800 -0.320 0.000 1.086 146 F CA 0.848 58.557 58.000 -0.484 0.000 1.375 146 F CB -0.138 38.524 39.000 -0.563 0.000 1.045 146 F HN 0.112 nan 8.300 nan 0.000 0.516 147 L N -1.593 119.550 121.223 -0.133 0.000 2.313 147 L HA -0.116 4.224 4.340 0.000 0.000 0.214 147 L C 2.309 179.105 176.870 -0.124 0.000 1.119 147 L CA 0.796 55.562 54.840 -0.123 0.000 0.809 147 L CB -0.613 41.421 42.059 -0.041 0.000 0.933 147 L HN -0.064 nan 8.230 nan 0.000 0.449 148 S N -1.288 114.340 115.700 -0.120 0.000 2.446 148 S HA -0.082 4.388 4.470 0.000 0.000 0.225 148 S C 1.990 176.515 174.600 -0.125 0.000 1.016 148 S CA 1.152 59.296 58.200 -0.092 0.000 0.943 148 S CB 0.094 63.261 63.200 -0.055 0.000 0.786 148 S HN 0.363 nan 8.310 nan 0.000 0.508 149 T N 1.611 116.039 114.554 -0.210 0.000 2.937 149 T HA 0.121 4.471 4.350 0.000 0.000 0.260 149 T C 0.594 175.132 174.700 -0.270 0.000 1.051 149 T CA 0.640 62.602 62.100 -0.231 0.000 1.141 149 T CB 0.043 68.740 68.868 -0.286 0.000 0.879 149 T HN 0.186 nan 8.240 nan 0.000 0.459 150 Q N 2.380 121.951 119.800 -0.382 0.000 2.288 150 Q HA 0.284 4.624 4.340 0.000 0.000 0.254 150 Q C -2.360 173.586 176.000 -0.090 0.000 0.932 150 Q CA -2.218 53.415 55.803 -0.284 0.000 0.902 150 Q CB 0.620 29.103 28.738 -0.425 0.000 1.203 150 Q HN 0.278 nan 8.270 nan 0.000 0.415 151 P HA 0.167 nan 4.420 nan 0.000 0.281 151 P C -0.389 176.896 177.300 -0.024 0.000 1.252 151 P CA -0.064 63.013 63.100 -0.039 0.000 0.778 151 P CB 1.171 32.832 31.700 -0.065 0.000 0.895 152 A N 4.014 126.843 122.820 0.015 0.000 1.930 152 A HA -0.048 4.272 4.320 0.000 0.000 0.215 152 A C 0.899 178.431 177.584 -0.088 0.000 1.176 152 A CA 0.737 52.823 52.037 0.082 0.000 0.632 152 A CB -0.846 18.212 19.000 0.097 0.000 0.819 152 A HN 0.542 nan 8.150 nan 0.000 0.445 153 N N 0.306 118.949 118.700 -0.095 0.000 2.452 153 N HA 0.379 5.119 4.740 0.000 0.000 0.266 153 N C -0.533 174.873 175.510 -0.173 0.000 1.175 153 N CA 0.373 53.359 53.050 -0.107 0.000 0.945 153 N CB 1.166 39.616 38.487 -0.062 0.000 1.063 153 N HN 0.277 nan 8.380 nan 0.000 0.472 154 V N 1.162 120.972 119.914 -0.173 0.000 2.769 154 V HA 0.576 4.696 4.120 0.000 0.000 0.312 154 V C -1.698 174.373 176.094 -0.039 0.000 1.061 154 V CA -1.457 60.763 62.300 -0.134 0.000 0.931 154 V CB 1.574 33.279 31.823 -0.197 0.000 1.010 154 V HN 0.395 nan 8.190 nan 0.000 0.433 155 P HA 0.058 nan 4.420 nan 0.000 0.205 155 P C 0.067 177.385 177.300 0.030 0.000 1.203 155 P CA 1.030 64.138 63.100 0.012 0.000 0.926 155 P CB 0.087 31.795 31.700 0.013 0.000 0.767 156 R N 0.222 120.763 120.500 0.067 0.000 2.198 156 R HA 0.513 4.853 4.340 0.000 0.000 0.339 156 R C -0.141 176.225 176.300 0.110 0.000 1.020 156 R CA 0.027 56.172 56.100 0.075 0.000 0.864 156 R CB 0.335 30.678 30.300 0.072 0.000 1.105 156 R HN 0.385 nan 8.270 nan 0.000 0.463 157 G N 2.337 111.170 108.800 0.054 0.000 3.421 157 G HA2 -0.239 3.721 3.960 0.000 0.000 0.656 157 G HA3 -0.239 3.721 3.960 0.000 0.000 0.656 157 G C 0.086 174.957 174.900 -0.049 0.000 1.007 157 G CA -0.280 44.836 45.100 0.025 0.000 0.811 157 G HN 0.728 nan 8.290 nan 0.000 0.433 158 Q N 0.821 120.589 119.800 -0.053 0.000 2.390 158 Q HA 0.117 4.457 4.340 0.000 0.000 0.216 158 Q C 2.175 178.133 176.000 -0.070 0.000 0.916 158 Q CA 0.921 56.682 55.803 -0.070 0.000 0.911 158 Q CB 0.208 28.923 28.738 -0.038 0.000 1.035 158 Q HN 0.811 nan 8.270 nan 0.000 0.541 159 E N 0.640 120.805 120.200 -0.057 0.000 2.268 159 E HA -0.150 4.200 4.350 0.000 0.000 0.195 159 E C 0.890 177.436 176.600 -0.091 0.000 0.995 159 E CA 0.872 57.239 56.400 -0.054 0.000 0.836 159 E CB 0.184 29.865 29.700 -0.030 0.000 0.763 159 E HN 0.394 nan 8.360 nan 0.000 0.491 160 D N -0.236 120.080 120.400 -0.139 0.000 2.289 160 D HA -0.104 4.536 4.640 0.000 0.000 0.207 160 D C 1.448 177.476 176.300 -0.454 0.000 0.966 160 D CA 0.630 54.513 54.000 -0.195 0.000 0.868 160 D CB -0.023 40.706 40.800 -0.117 0.000 0.943 160 D HN 0.238 nan 8.370 nan 0.000 0.514 161 Y N 1.142 121.003 120.300 -0.731 0.000 2.231 161 Y HA -0.084 4.466 4.550 0.000 0.000 0.294 161 Y C 2.444 178.151 175.900 -0.322 0.000 1.120 161 Y CA 1.340 58.884 58.100 -0.927 0.000 1.141 161 Y CB -0.292 37.615 38.460 -0.921 0.000 1.022 161 Y HN -0.176 nan 8.280 nan 0.000 0.523 162 T N 0.255 114.700 114.554 -0.181 0.000 2.833 162 T HA -0.154 4.196 4.350 0.000 0.000 0.269 162 T C 1.514 176.125 174.700 -0.148 0.000 1.054 162 T CA 1.946 63.967 62.100 -0.133 0.000 1.135 162 T CB -0.314 68.539 68.868 -0.025 0.000 0.869 162 T HN 0.347 nan 8.240 nan 0.000 0.466 163 N N -0.056 118.566 118.700 -0.131 0.000 2.416 163 N HA 0.129 4.869 4.740 0.000 0.000 0.177 163 N C 1.166 176.628 175.510 -0.080 0.000 1.036 163 N CA 0.276 53.275 53.050 -0.085 0.000 0.901 163 N CB -0.356 38.101 38.487 -0.050 0.000 0.976 163 N HN 0.473 nan 8.380 nan 0.000 0.444 164 F N 1.179 120.964 119.950 -0.275 0.000 2.206 164 F HA -0.078 4.449 4.527 0.000 0.000 0.298 164 F C 1.954 177.646 175.800 -0.181 0.000 1.090 164 F CA 0.723 58.593 58.000 -0.217 0.000 1.323 164 F CB -0.044 38.774 39.000 -0.304 0.000 1.028 164 F HN -0.083 nan 8.300 nan 0.000 0.492 165 V N -3.194 116.598 119.914 -0.203 0.000 2.649 165 V HA -0.067 4.053 4.120 0.000 0.000 0.248 165 V C 2.245 178.239 176.094 -0.165 0.000 1.054 165 V CA 1.774 63.978 62.300 -0.161 0.000 1.073 165 V CB -1.017 30.732 31.823 -0.123 0.000 0.699 165 V HN 0.277 nan 8.190 nan 0.000 0.463 166 S N 0.520 116.131 115.700 -0.150 0.000 2.402 166 S HA 0.046 4.516 4.470 0.000 0.000 0.229 166 S C 2.148 176.669 174.600 -0.131 0.000 1.021 166 S CA 1.485 59.617 58.200 -0.113 0.000 0.974 166 S CB -0.391 62.759 63.200 -0.084 0.000 0.800 166 S HN 0.885 nan 8.310 nan 0.000 0.484 167 A N 0.842 123.557 122.820 -0.174 0.000 1.929 167 A HA 0.060 4.380 4.320 0.000 0.000 0.216 167 A C 1.990 179.433 177.584 -0.234 0.000 1.176 167 A CA 1.048 52.983 52.037 -0.169 0.000 0.628 167 A CB -0.606 18.291 19.000 -0.172 0.000 0.816 167 A HN 0.483 nan 8.150 nan 0.000 0.444 168 L N -0.180 120.842 121.223 -0.335 0.000 2.191 168 L HA -0.080 4.260 4.340 0.000 0.000 0.212 168 L C 2.194 178.902 176.870 -0.271 0.000 1.103 168 L CA 1.579 56.212 54.840 -0.345 0.000 0.769 168 L CB -0.426 41.443 42.059 -0.316 0.000 0.908 168 L HN 0.262 nan 8.230 nan 0.000 0.438 169 R N -1.063 119.319 120.500 -0.196 0.000 2.193 169 R HA -0.002 4.338 4.340 0.000 0.000 0.213 169 R C 1.933 178.139 176.300 -0.157 0.000 1.055 169 R CA 0.908 56.916 56.100 -0.152 0.000 0.995 169 R CB -0.414 29.824 30.300 -0.103 0.000 0.893 169 R HN 0.326 nan 8.270 nan 0.000 0.459 170 L N 0.528 121.653 121.223 -0.164 0.000 2.307 170 L HA 0.085 4.425 4.340 0.000 0.000 0.211 170 L C 2.083 178.795 176.870 -0.264 0.000 1.099 170 L CA 1.147 55.903 54.840 -0.141 0.000 0.816 170 L CB -0.147 41.872 42.059 -0.066 0.000 0.952 170 L HN 0.030 nan 8.230 nan 0.000 0.455 171 M N -0.878 118.465 119.600 -0.427 0.000 2.117 171 M HA -0.141 4.339 4.480 0.000 0.000 0.262 171 M C 2.071 177.983 176.300 -0.646 0.000 1.065 171 M CA 2.026 56.784 55.300 -0.902 0.000 1.114 171 M CB -0.636 31.501 32.600 -0.771 0.000 1.361 171 M HN 0.305 nan 8.290 nan 0.000 0.408 172 V N -3.549 116.143 119.914 -0.369 0.000 3.217 172 V HA -0.049 4.071 4.120 0.000 0.000 0.264 172 V C 1.725 177.739 176.094 -0.133 0.000 1.135 172 V CA 1.543 63.724 62.300 -0.197 0.000 1.142 172 V CB -1.152 30.587 31.823 -0.140 0.000 0.754 172 V HN 0.336 nan 8.190 nan 0.000 0.484 173 T N 0.113 114.577 114.554 -0.150 0.000 2.976 173 T HA 0.060 4.410 4.350 0.000 0.000 0.257 173 T C 1.771 176.436 174.700 -0.058 0.000 1.051 173 T CA 1.365 63.415 62.100 -0.082 0.000 1.141 173 T CB 0.012 68.840 68.868 -0.067 0.000 0.881 173 T HN 0.616 nan 8.240 nan 0.000 0.461 174 E N 0.730 120.877 120.200 -0.087 0.000 2.060 174 E HA 0.032 4.382 4.350 0.000 0.000 0.189 174 E C 0.342 176.971 176.600 0.048 0.000 0.974 174 E CA 0.717 57.127 56.400 0.017 0.000 0.808 174 E CB 0.197 29.984 29.700 0.146 0.000 0.768 174 E HN 0.195 nan 8.360 nan 0.000 0.453 175 T N 3.778 118.318 114.554 -0.024 0.000 2.733 175 T HA 0.263 4.613 4.350 0.000 0.000 0.294 175 T C -2.416 172.298 174.700 0.023 0.000 0.956 175 T CA -1.491 60.642 62.100 0.055 0.000 0.987 175 T CB 1.546 70.493 68.868 0.133 0.000 0.920 175 T HN -0.054 nan 8.240 nan 0.000 0.470 176 P HA 0.380 nan 4.420 nan 0.000 0.276 176 P C -0.040 177.275 177.300 0.025 0.000 1.261 176 P CA -0.405 62.710 63.100 0.025 0.000 0.800 176 P CB 0.392 32.105 31.700 0.023 0.000 1.066 177 Q N -2.065 117.746 119.800 0.019 0.000 2.416 177 Q HA -0.149 4.191 4.340 0.000 0.000 0.235 177 Q C -0.340 175.660 176.000 0.000 0.000 0.773 177 Q CA 1.090 56.897 55.803 0.007 0.000 1.286 177 Q CB -2.822 25.913 28.738 -0.005 0.000 1.556 177 Q HN 0.268 nan 8.270 nan 0.000 0.650 178 S N 1.553 117.276 115.700 0.038 0.000 3.965 178 S HA 0.169 4.639 4.470 0.000 0.000 0.195 178 S C -0.069 174.619 174.600 0.146 0.000 1.449 178 S CA -0.265 57.980 58.200 0.076 0.000 0.965 178 S CB -0.254 63.109 63.200 0.273 0.000 1.459 178 S HN 0.320 nan 8.310 nan 0.000 0.476 179 E N 0.698 120.941 120.200 0.071 0.000 2.289 179 E HA 0.406 4.756 4.350 0.000 0.000 0.278 179 E C -0.072 176.635 176.600 0.179 0.000 1.032 179 E CA -0.802 55.672 56.400 0.124 0.000 0.854 179 E CB 1.052 30.804 29.700 0.086 0.000 1.046 179 E HN 0.208 nan 8.360 nan 0.000 0.409 180 V N 3.393 123.458 119.914 0.251 0.000 2.513 180 V HA 0.574 4.694 4.120 0.000 0.000 0.299 180 V C -1.578 174.693 176.094 0.295 0.000 1.035 180 V CA -0.514 61.956 62.300 0.282 0.000 0.889 180 V CB 0.857 32.840 31.823 0.267 0.000 0.988 180 V HN 0.778 nan 8.190 nan 0.000 0.440 181 Y N 3.289 123.647 120.300 0.096 0.000 2.576 181 Y HA 0.482 5.032 4.550 0.000 0.000 0.346 181 Y C 0.333 176.162 175.900 -0.118 0.000 1.018 181 Y CA -0.750 57.359 58.100 0.015 0.000 1.050 181 Y CB 2.475 40.950 38.460 0.023 0.000 1.280 181 Y HN 0.768 nan 8.280 nan 0.000 0.474 182 Q N 1.013 120.566 119.800 -0.412 0.000 3.207 182 Q HA 0.338 4.678 4.340 0.000 0.000 0.335 182 Q C -0.773 175.116 176.000 -0.185 0.000 1.374 182 Q CA -0.208 55.187 55.803 -0.680 0.000 1.023 182 Q CB 0.068 28.214 28.738 -0.986 0.000 1.576 182 Q HN 0.333 nan 8.270 nan 0.000 0.515 183 S N 1.875 117.639 115.700 0.107 0.000 2.498 183 S HA 0.475 4.945 4.470 0.000 0.000 0.314 183 S C 0.700 175.407 174.600 0.179 0.000 1.141 183 S CA 0.478 58.802 58.200 0.206 0.000 1.087 183 S CB 0.181 63.555 63.200 0.289 0.000 1.178 183 S HN 0.921 nan 8.310 nan 0.000 0.533 184 G N 5.573 114.416 108.800 0.072 0.000 2.475 184 G HA2 -0.176 3.784 3.960 0.000 0.000 0.223 184 G HA3 -0.176 3.784 3.960 0.000 0.000 0.223 184 G C -2.294 172.616 174.900 0.017 0.000 1.201 184 G CA -0.307 44.833 45.100 0.067 0.000 0.962 184 G HN 0.496 nan 8.290 nan 0.000 0.586 185 P HA 0.248 nan 4.420 nan 0.000 0.228 185 P C -0.046 177.295 177.300 0.069 0.000 1.166 185 P CA 0.961 64.091 63.100 0.051 0.000 0.812 185 P CB 0.189 31.926 31.700 0.061 0.000 0.857 186 D N -0.789 119.614 120.400 0.005 0.000 2.272 186 D HA 0.237 4.877 4.640 0.000 0.000 0.247 186 D C -0.401 175.704 176.300 -0.324 0.000 0.990 186 D CA -0.302 53.651 54.000 -0.077 0.000 0.931 186 D CB 1.039 41.724 40.800 -0.192 0.000 1.195 186 D HN -0.057 nan 8.370 nan 0.000 0.477 187 Y N -0.306 119.678 120.300 -0.527 0.000 2.488 187 Y HA 0.504 5.054 4.550 0.000 0.000 0.325 187 Y C -0.135 175.237 175.900 -0.880 0.000 1.204 187 Y CA -0.665 57.112 58.100 -0.538 0.000 1.229 187 Y CB 1.084 39.288 38.460 -0.427 0.000 1.274 187 Y HN 0.211 nan 8.280 nan 0.000 0.493 188 F N 1.117 121.145 119.950 0.129 0.000 2.613 188 F HA 0.472 4.999 4.527 0.000 0.000 0.310 188 F C -1.237 174.665 175.800 0.170 0.000 1.085 188 F CA -1.093 56.979 58.000 0.119 0.000 0.945 188 F CB 1.991 41.038 39.000 0.079 0.000 1.298 188 F HN 0.258 nan 8.300 nan 0.000 0.455 189 F N 2.690 122.754 119.950 0.189 0.000 2.562 189 F HA 0.542 5.069 4.527 0.000 0.000 0.319 189 F C -1.207 174.642 175.800 0.081 0.000 1.154 189 F CA -0.263 57.791 58.000 0.091 0.000 0.931 189 F CB 1.330 40.342 39.000 0.021 0.000 1.198 189 F HN 0.496 nan 8.300 nan 0.000 0.444 190 Q N 3.340 122.764 119.800 -0.627 0.000 2.297 190 Q HA 0.275 4.615 4.340 0.000 0.000 0.268 190 Q C 0.421 175.904 176.000 -0.861 0.000 1.045 190 Q CA -0.650 54.787 55.803 -0.610 0.000 0.861 190 Q CB 2.294 30.875 28.738 -0.262 0.000 1.344 190 Q HN 0.851 nan 8.270 nan 0.000 0.452 191 T N -0.266 113.973 114.554 -0.526 0.000 2.684 191 T HA 0.039 4.389 4.350 0.000 0.000 0.253 191 T C 0.461 175.057 174.700 -0.172 0.000 1.057 191 T CA 0.963 62.870 62.100 -0.322 0.000 1.162 191 T CB 0.170 68.949 68.868 -0.147 0.000 0.868 191 T HN 0.507 nan 8.240 nan 0.000 0.409 192 S N 0.518 116.142 115.700 -0.127 0.000 2.689 192 S HA 0.585 5.055 4.470 0.000 0.000 0.306 192 S C -0.885 173.666 174.600 -0.081 0.000 1.104 192 S CA -1.002 57.152 58.200 -0.077 0.000 0.973 192 S CB 1.395 64.566 63.200 -0.047 0.000 1.121 192 S HN 0.529 nan 8.310 nan 0.000 0.523 193 R N 1.606 122.071 120.500 -0.058 0.000 2.585 193 R HA 0.067 4.407 4.340 0.000 0.000 0.275 193 R C 0.497 176.760 176.300 -0.061 0.000 1.018 193 R CA 0.174 56.240 56.100 -0.058 0.000 1.072 193 R CB -0.479 29.795 30.300 -0.044 0.000 0.953 193 R HN 0.901 nan 8.270 nan 0.000 0.419 194 Q N -0.613 119.145 119.800 -0.069 0.000 2.401 194 Q HA -0.265 4.075 4.340 0.000 0.000 0.244 194 Q C 0.166 176.127 176.000 -0.065 0.000 0.941 194 Q CA 1.139 56.902 55.803 -0.067 0.000 1.179 194 Q CB -1.993 26.712 28.738 -0.055 0.000 1.665 194 Q HN 0.918 nan 8.270 nan 0.000 0.547 195 G N 0.631 109.387 108.800 -0.074 0.000 2.467 195 G HA2 0.431 4.391 3.960 0.000 0.000 0.243 195 G HA3 0.431 4.391 3.960 0.000 0.000 0.243 195 G C 0.067 174.923 174.900 -0.073 0.000 1.521 195 G CA 0.125 45.182 45.100 -0.072 0.000 1.055 195 G HN 0.658 nan 8.290 nan 0.000 0.553 196 L N -4.409 116.769 121.223 -0.074 0.000 2.415 196 L HA 0.748 5.088 4.340 0.000 0.000 0.256 196 L C -0.561 176.268 176.870 -0.069 0.000 1.010 196 L CA -1.412 53.388 54.840 -0.067 0.000 0.826 196 L CB 1.145 43.174 42.059 -0.050 0.000 1.405 196 L HN 0.756 nan 8.230 nan 0.000 0.410 197 Q N -0.537 119.230 119.800 -0.056 0.000 2.913 197 Q HA 0.035 4.375 4.340 0.000 0.000 0.133 197 Q C -1.160 174.814 176.000 -0.044 0.000 1.532 197 Q CA 0.919 56.700 55.803 -0.038 0.000 0.409 197 Q CB -0.854 27.866 28.738 -0.030 0.000 0.617 197 Q HN 1.012 nan 8.270 nan 0.000 0.320 198 T N -0.212 114.342 114.554 -0.001 0.000 2.916 198 T HA 0.749 5.099 4.350 0.000 0.000 0.292 198 T C -0.182 174.608 174.700 0.150 0.000 1.055 198 T CA -0.561 61.569 62.100 0.050 0.000 1.009 198 T CB 2.033 70.924 68.868 0.038 0.000 1.118 198 T HN 0.626 nan 8.240 nan 0.000 0.497 199 V N -0.029 120.033 119.914 0.247 0.000 2.409 199 V HA 0.555 4.675 4.120 0.000 0.000 0.291 199 V C -0.029 176.253 176.094 0.314 0.000 1.020 199 V CA -1.021 61.442 62.300 0.272 0.000 0.848 199 V CB 1.406 33.412 31.823 0.305 0.000 0.990 199 V HN 0.875 nan 8.190 nan 0.000 0.430 200 N N 4.505 123.378 118.700 0.290 0.000 2.406 200 N HA 0.091 4.831 4.740 0.000 0.000 0.269 200 N C 1.012 176.603 175.510 0.135 0.000 1.210 200 N CA -0.224 52.957 53.050 0.218 0.000 0.966 200 N CB 1.023 39.652 38.487 0.235 0.000 1.293 200 N HN 0.703 nan 8.380 nan 0.000 0.491 201 L N 2.187 123.426 121.223 0.025 0.000 2.043 201 L HA -0.190 4.150 4.340 0.000 0.000 0.212 201 L C 2.131 179.189 176.870 0.314 0.000 1.075 201 L CA 1.416 56.277 54.840 0.034 0.000 0.752 201 L CB -1.234 40.479 42.059 -0.577 0.000 0.891 201 L HN 0.463 nan 8.230 nan 0.000 0.432 202 S N -0.888 114.939 115.700 0.212 0.000 2.355 202 S HA -0.191 4.279 4.470 0.000 0.000 0.222 202 S C 1.858 176.595 174.600 0.228 0.000 1.031 202 S CA 1.065 59.415 58.200 0.251 0.000 0.993 202 S CB -0.045 63.241 63.200 0.143 0.000 0.859 202 S HN 0.503 nan 8.310 nan 0.000 0.453 203 Q N 0.334 120.240 119.800 0.176 0.000 2.172 203 Q HA 0.093 4.433 4.340 0.000 0.000 0.200 203 Q C 2.345 178.444 176.000 0.166 0.000 0.964 203 Q CA 1.049 56.940 55.803 0.147 0.000 0.855 203 Q CB -0.248 28.564 28.738 0.122 0.000 0.918 203 Q HN 0.569 nan 8.270 nan 0.000 0.444 204 A N -0.322 122.644 122.820 0.244 0.000 2.067 204 A HA -0.103 4.217 4.320 0.000 0.000 0.219 204 A C 1.352 179.077 177.584 0.236 0.000 1.158 204 A CA 0.934 53.118 52.037 0.246 0.000 0.661 204 A CB -0.221 18.981 19.000 0.336 0.000 0.801 204 A HN 0.283 nan 8.150 nan 0.000 0.452 205 F N -0.220 119.824 119.950 0.156 0.000 2.731 205 F HA 0.258 4.785 4.527 0.000 0.000 0.298 205 F C 0.983 176.805 175.800 0.037 0.000 1.106 205 F CA 0.207 58.301 58.000 0.156 0.000 1.329 205 F CB 0.308 39.459 39.000 0.253 0.000 1.100 205 F HN -0.041 nan 8.300 nan 0.000 0.592 206 K N 0.759 121.251 120.400 0.153 0.000 2.098 206 K HA 0.179 4.499 4.320 0.000 0.000 0.257 206 K C 0.929 177.495 176.600 -0.057 0.000 0.999 206 K CA 0.486 56.800 56.287 0.044 0.000 0.924 206 K CB 0.801 33.336 32.500 0.057 0.000 1.028 206 K HN 0.160 nan 8.250 nan 0.000 0.466 207 N N 0.139 118.784 118.700 -0.091 0.000 2.880 207 N HA -0.309 4.431 4.740 0.000 0.000 0.226 207 N C 0.543 175.895 175.510 -0.263 0.000 0.813 207 N CA 1.839 54.806 53.050 -0.138 0.000 1.196 207 N CB -1.086 37.347 38.487 -0.090 0.000 0.976 207 N HN 0.492 nan 8.380 nan 0.000 0.621 208 L N 0.593 121.597 121.223 -0.365 0.000 2.240 208 L HA 0.094 4.434 4.340 0.000 0.000 0.211 208 L C 2.648 178.828 176.870 -1.149 0.000 1.106 208 L CA 2.058 56.472 54.840 -0.709 0.000 0.793 208 L CB -0.558 41.062 42.059 -0.732 0.000 0.927 208 L HN 0.653 nan 8.230 nan 0.000 0.446 209 Q N -2.148 117.263 119.800 -0.648 0.000 2.378 209 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 209 Q C 1.510 177.356 176.000 -0.256 0.000 0.954 209 Q CA 1.114 56.675 55.803 -0.402 0.000 0.901 209 Q CB -0.317 28.407 28.738 -0.024 0.000 0.981 209 Q HN 0.364 nan 8.270 nan 0.000 0.483 210 G N 0.192 108.829 108.800 -0.271 0.000 3.126 210 G HA2 0.219 4.179 3.960 0.000 0.000 0.224 210 G HA3 0.219 4.179 3.960 0.000 0.000 0.224 210 G C 0.535 175.332 174.900 -0.171 0.000 1.142 210 G CA -0.200 44.809 45.100 -0.151 0.000 0.759 210 G HN 0.218 nan 8.290 nan 0.000 0.550 211 L N -0.825 120.213 121.223 -0.308 0.000 3.122 211 L HA 0.474 4.814 4.340 0.000 0.000 0.274 211 L C 1.347 178.107 176.870 -0.183 0.000 1.222 211 L CA -0.613 54.085 54.840 -0.237 0.000 1.028 211 L CB -0.110 41.797 42.059 -0.253 0.000 1.386 211 L HN 0.320 nan 8.230 nan 0.000 0.578 212 W N 0.286 121.559 121.300 -0.044 0.000 2.358 212 W HA -0.007 4.653 4.660 0.000 0.000 0.303 212 W C 1.468 177.988 176.519 0.002 0.000 1.208 212 W CA 0.843 58.169 57.345 -0.031 0.000 1.274 212 W CB 0.175 29.618 29.460 -0.028 0.000 1.138 212 W HN 0.298 nan 8.180 nan 0.000 0.515 213 G N -0.665 108.269 108.800 0.224 0.000 4.465 213 G HA2 0.321 4.282 3.960 0.000 0.000 0.330 213 G HA3 0.321 4.282 3.960 0.000 0.000 0.330 213 G C 0.375 175.320 174.900 0.075 0.000 1.475 213 G CA -0.034 45.151 45.100 0.143 0.000 0.955 213 G HN 0.074 nan 8.290 nan 0.000 0.516 214 V N -1.157 118.791 119.914 0.056 0.000 2.809 214 V HA 0.232 4.352 4.120 0.000 0.000 0.256 214 V C 1.295 177.400 176.094 0.018 0.000 1.080 214 V CA 0.443 62.744 62.300 0.000 0.000 1.102 214 V CB -1.034 30.748 31.823 -0.068 0.000 0.705 214 V HN 0.702 nan 8.190 nan 0.000 0.475 227 L N 2.518 123.672 121.223 -0.115 0.000 2.408 227 L HA 0.651 4.991 4.340 0.000 0.000 0.257 227 L C -0.942 175.910 176.870 -0.030 0.000 1.053 227 L CA -0.265 54.539 54.840 -0.060 0.000 0.922 227 L CB 1.235 43.245 42.059 -0.082 0.000 1.261 227 L HN 0.279 nan 8.230 nan 0.000 0.458 228 L N 1.303 122.545 121.223 0.032 0.000 2.401 228 L HA 0.570 4.910 4.340 0.000 0.000 0.266 228 L C -0.088 176.813 176.870 0.052 0.000 0.991 228 L CA -0.452 54.422 54.840 0.056 0.000 0.818 228 L CB 2.887 45.026 42.059 0.134 0.000 1.321 228 L HN 0.304 nan 8.230 nan 0.000 0.413 229 T N 2.602 117.182 114.554 0.044 0.000 2.845 229 T HA 0.182 4.532 4.350 0.000 0.000 0.288 229 T C -1.756 172.983 174.700 0.064 0.000 0.980 229 T CA -1.121 61.008 62.100 0.049 0.000 1.071 229 T CB 1.718 70.612 68.868 0.043 0.000 0.941 229 T HN 0.376 nan 8.240 nan 0.000 0.487 230 P HA -0.204 nan 4.420 nan 0.000 0.218 230 P C 1.559 178.902 177.300 0.072 0.000 1.152 230 P CA 1.024 64.164 63.100 0.066 0.000 0.857 230 P CB 0.078 31.812 31.700 0.055 0.000 0.787 231 N N -1.700 117.048 118.700 0.080 0.000 2.457 231 N HA -0.038 4.702 4.740 0.000 0.000 0.180 231 N C 1.253 176.825 175.510 0.104 0.000 1.050 231 N CA 1.010 54.118 53.050 0.097 0.000 0.906 231 N CB -0.674 37.885 38.487 0.120 0.000 0.968 231 N HN 0.074 nan 8.380 nan 0.000 0.445 232 S N 1.070 116.824 115.700 0.090 0.000 2.395 232 S HA 0.088 4.558 4.470 0.000 0.000 0.225 232 S C 1.876 176.532 174.600 0.092 0.000 1.027 232 S CA 0.273 58.522 58.200 0.082 0.000 0.965 232 S CB -0.013 63.212 63.200 0.042 0.000 0.812 232 S HN 0.407 nan 8.310 nan 0.000 0.482 233 R N 0.497 121.056 120.500 0.098 0.000 2.148 233 R HA 0.049 4.389 4.340 0.000 0.000 0.227 233 R C 2.055 178.348 176.300 -0.012 0.000 1.103 233 R CA 0.694 56.864 56.100 0.118 0.000 0.983 233 R CB -0.375 30.020 30.300 0.157 0.000 0.874 233 R HN 0.254 nan 8.270 nan 0.000 0.451 234 L N 0.660 121.895 121.223 0.020 0.000 2.131 234 L HA -0.052 4.288 4.340 0.000 0.000 0.206 234 L C 1.952 178.839 176.870 0.028 0.000 1.087 234 L CA 1.268 56.109 54.840 0.001 0.000 0.767 234 L CB -0.295 41.795 42.059 0.052 0.000 0.917 234 L HN 0.082 nan 8.230 nan 0.000 0.441 235 L N -1.068 120.212 121.223 0.095 0.000 2.109 235 L HA -0.109 4.231 4.340 0.000 0.000 0.207 235 L C 2.163 179.113 176.870 0.134 0.000 1.086 235 L CA 1.665 56.599 54.840 0.158 0.000 0.760 235 L CB -0.419 41.779 42.059 0.231 0.000 0.910 235 L HN 0.237 nan 8.230 nan 0.000 0.437 236 L N -1.192 120.090 121.223 0.098 0.000 2.201 236 L HA -0.144 4.196 4.340 0.000 0.000 0.212 236 L C 2.226 178.943 176.870 -0.254 0.000 1.105 236 L CA 0.485 55.391 54.840 0.111 0.000 0.775 236 L CB -0.498 41.728 42.059 0.279 0.000 0.913 236 L HN 0.312 nan 8.230 nan 0.000 0.440 237 L N -0.719 120.194 121.223 -0.516 0.000 2.478 237 L HA -0.045 4.295 4.340 0.000 0.000 0.223 237 L C 1.876 178.620 176.870 -0.210 0.000 1.140 237 L CA 1.435 55.879 54.840 -0.661 0.000 0.842 237 L CB -0.057 41.681 42.059 -0.536 0.000 0.953 237 L HN 0.140 nan 8.230 nan 0.000 0.452 238 L N -1.841 119.357 121.223 -0.042 0.000 2.408 238 L HA 0.071 4.411 4.340 0.000 0.000 0.215 238 L C 1.918 178.895 176.870 0.178 0.000 1.081 238 L CA 0.070 54.982 54.840 0.120 0.000 0.840 238 L CB 0.018 42.204 42.059 0.211 0.000 1.002 238 L HN 0.147 nan 8.230 nan 0.000 0.468 239 I N 0.118 120.746 120.570 0.097 0.000 3.291 239 I HA -0.044 4.126 4.170 0.000 0.000 0.279 239 I C 2.163 178.341 176.117 0.102 0.000 1.294 239 I CA 0.609 61.955 61.300 0.076 0.000 1.428 239 I CB -0.029 37.986 38.000 0.025 0.000 1.070 239 I HN 0.099 nan 8.210 nan 0.000 0.478 240 A N 0.909 123.769 122.820 0.067 0.000 1.911 240 A HA 0.188 4.508 4.320 0.000 0.000 0.212 240 A C -0.142 177.392 177.584 -0.082 0.000 1.189 240 A CA 0.628 52.686 52.037 0.035 0.000 0.639 240 A CB -1.679 17.362 19.000 0.068 0.000 0.839 240 A HN 0.297 nan 8.150 nan 0.000 0.449 241 P HA -0.027 nan 4.420 nan 0.000 0.228 241 P C -0.560 176.241 177.300 -0.831 0.000 1.151 241 P CA 0.916 63.674 63.100 -0.570 0.000 0.770 241 P CB -0.120 31.109 31.700 -0.785 0.000 0.786 242 F N -1.091 118.840 119.950 -0.033 0.000 2.577 242 F HA 0.359 4.886 4.527 0.000 0.000 0.344 242 F C 0.097 175.868 175.800 -0.050 0.000 1.145 242 F CA -0.672 57.302 58.000 -0.043 0.000 0.996 242 F CB 0.545 39.512 39.000 -0.056 0.000 1.248 242 F HN -0.422 nan 8.300 nan 0.000 0.447 243 T N 1.930 116.532 114.554 0.080 0.000 1.004 243 T HA -0.132 4.218 4.350 0.000 0.000 0.725 243 T C -0.975 173.742 174.700 0.027 0.000 0.981 243 T CA 0.098 62.223 62.100 0.041 0.000 3.835 243 T CB -0.534 68.354 68.868 0.033 0.000 2.176 243 T HN 0.631 nan 8.240 nan 0.000 0.393 244 D N 0.872 121.280 120.400 0.013 0.000 2.525 244 D HA 0.783 5.423 4.640 0.000 0.000 0.249 244 D C 1.133 177.442 176.300 0.016 0.000 1.072 244 D CA 0.199 54.209 54.000 0.017 0.000 1.067 244 D CB 1.776 42.576 40.800 0.000 0.000 1.282 244 D HN 0.502 nan 8.370 nan 0.000 0.587 245 S N -0.271 115.441 115.700 0.020 0.000 3.686 245 S HA -0.259 4.211 4.470 0.000 0.000 0.247 245 S C 1.617 176.230 174.600 0.021 0.000 1.674 245 S CA 1.523 59.733 58.200 0.016 0.000 3.746 245 S CB -1.472 61.732 63.200 0.007 0.000 0.692 245 S HN 0.706 nan 8.310 nan 0.000 0.466 246 G N 0.425 109.234 108.800 0.016 0.000 2.443 246 G HA2 0.023 3.983 3.960 0.000 0.000 0.219 246 G HA3 0.023 3.983 3.960 0.000 0.000 0.219 246 G C 1.293 176.203 174.900 0.017 0.000 1.131 246 G CA 1.492 46.599 45.100 0.013 0.000 0.775 246 G HN 0.634 nan 8.290 nan 0.000 0.547 247 S N -0.927 114.790 115.700 0.029 0.000 2.400 247 S HA 0.006 4.476 4.470 0.000 0.000 0.232 247 S C 0.970 175.605 174.600 0.058 0.000 1.025 247 S CA 1.210 59.436 58.200 0.043 0.000 0.993 247 S CB -0.231 63.013 63.200 0.072 0.000 0.808 247 S HN 0.552 nan 8.310 nan 0.000 0.478 248 V N -2.147 117.808 119.914 0.069 0.000 3.007 248 V HA 0.737 4.857 4.120 0.000 0.000 0.311 248 V C -0.222 175.907 176.094 0.058 0.000 1.120 248 V CA -1.104 61.242 62.300 0.078 0.000 0.980 248 V CB 1.821 33.721 31.823 0.128 0.000 1.033 248 V HN -0.008 nan 8.190 nan 0.000 0.429 249 S N 1.336 117.071 115.700 0.057 0.000 2.617 249 S HA 0.525 4.995 4.470 0.000 0.000 0.269 249 S C 0.362 174.996 174.600 0.057 0.000 1.292 249 S CA -0.652 57.576 58.200 0.047 0.000 1.010 249 S CB 0.562 63.787 63.200 0.041 0.000 0.944 249 S HN 0.806 nan 8.310 nan 0.000 0.536 250 R N 1.415 121.943 120.500 0.047 0.000 2.679 250 R HA 0.167 4.507 4.340 0.000 0.000 0.269 250 R C 0.035 176.371 176.300 0.061 0.000 1.076 250 R CA -0.016 56.115 56.100 0.052 0.000 1.160 250 R CB 0.083 30.407 30.300 0.040 0.000 1.054 250 R HN 0.755 nan 8.270 nan 0.000 0.507 251 D N -1.118 119.327 120.400 0.076 0.000 2.653 251 D HA -0.147 4.493 4.640 0.000 0.000 0.184 251 D C -0.379 175.969 176.300 0.080 0.000 0.993 251 D CA 1.668 55.709 54.000 0.068 0.000 1.027 251 D CB -0.963 39.864 40.800 0.044 0.000 1.089 251 D HN 0.555 nan 8.370 nan 0.000 0.447 252 T N -0.445 114.171 114.554 0.103 0.000 2.856 252 T HA 0.078 4.428 4.350 0.000 0.000 0.306 252 T C 1.080 175.881 174.700 0.170 0.000 1.062 252 T CA -0.132 62.049 62.100 0.135 0.000 1.083 252 T CB 0.628 69.585 68.868 0.147 0.000 0.984 252 T HN 0.061 nan 8.240 nan 0.000 0.542 253 Y N 1.028 121.360 120.300 0.054 0.000 2.163 253 Y HA -0.006 4.544 4.550 0.000 0.000 0.288 253 Y C 2.084 178.033 175.900 0.081 0.000 1.136 253 Y CA 1.479 59.607 58.100 0.047 0.000 1.147 253 Y CB -0.350 38.112 38.460 0.003 0.000 0.987 253 Y HN 0.511 nan 8.280 nan 0.000 0.509 254 L N -1.246 120.086 121.223 0.181 0.000 2.141 254 L HA -0.113 4.227 4.340 0.000 0.000 0.209 254 L C 2.563 179.497 176.870 0.106 0.000 1.094 254 L CA 1.137 56.051 54.840 0.123 0.000 0.763 254 L CB -1.104 41.053 42.059 0.163 0.000 0.908 254 L HN 0.348 nan 8.230 nan 0.000 0.437 255 G N -1.124 107.749 108.800 0.122 0.000 2.403 255 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 255 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 255 G C 1.362 176.278 174.900 0.027 0.000 1.154 255 G CA 0.657 45.814 45.100 0.095 0.000 0.784 255 G HN 0.413 nan 8.290 nan 0.000 0.538 256 H N 0.106 119.122 119.070 -0.089 0.000 2.491 256 H HA 0.172 4.728 4.556 0.000 0.000 0.290 256 H C 2.332 177.497 175.328 -0.271 0.000 1.050 256 H CA 0.911 56.863 56.048 -0.160 0.000 1.309 256 H CB -0.067 29.586 29.762 -0.181 0.000 1.392 256 H HN 0.295 nan 8.280 nan 0.000 0.554 257 L N -0.500 120.542 121.223 -0.302 0.000 2.095 257 L HA -0.086 4.254 4.340 0.000 0.000 0.204 257 L C 2.237 178.729 176.870 -0.629 0.000 1.080 257 L CA 0.563 55.071 54.840 -0.554 0.000 0.759 257 L CB -0.222 41.626 42.059 -0.350 0.000 0.914 257 L HN 0.322 nan 8.230 nan 0.000 0.439 258 L N -0.688 120.442 121.223 -0.155 0.000 2.083 258 L HA -0.193 4.147 4.340 0.000 0.000 0.209 258 L C 2.579 179.411 176.870 -0.063 0.000 1.083 258 L CA 1.434 56.308 54.840 0.058 0.000 0.752 258 L CB -0.951 41.188 42.059 0.133 0.000 0.899 258 L HN 0.310 nan 8.230 nan 0.000 0.433 259 T N 0.335 114.788 114.554 -0.167 0.000 2.746 259 T HA -0.194 4.156 4.350 0.000 0.000 0.267 259 T C 1.821 176.375 174.700 -0.244 0.000 1.039 259 T CA 1.177 63.168 62.100 -0.182 0.000 1.142 259 T CB -0.252 68.484 68.868 -0.221 0.000 0.866 259 T HN 0.120 nan 8.240 nan 0.000 0.444 260 L N 0.139 121.107 121.223 -0.424 0.000 2.275 260 L HA 0.064 4.404 4.340 0.000 0.000 0.215 260 L C 1.706 178.401 176.870 -0.291 0.000 1.119 260 L CA 1.444 56.026 54.840 -0.429 0.000 0.790 260 L CB -0.605 41.095 42.059 -0.599 0.000 0.919 260 L HN 0.390 nan 8.230 nan 0.000 0.443 261 Y N -2.029 118.220 120.300 -0.085 0.000 2.490 261 Y HA -0.042 4.508 4.550 0.000 0.000 0.285 261 Y C 2.537 178.401 175.900 -0.058 0.000 1.117 261 Y CA 0.136 58.203 58.100 -0.054 0.000 1.262 261 Y CB 0.071 38.514 38.460 -0.028 0.000 1.043 261 Y HN 0.090 nan 8.280 nan 0.000 0.553 262 R N 1.023 121.555 120.500 0.053 0.000 2.127 262 R HA -0.052 4.288 4.340 0.000 0.000 0.217 262 R C 1.591 177.881 176.300 -0.016 0.000 1.074 262 R CA 1.315 57.417 56.100 0.004 0.000 0.991 262 R CB -0.112 30.178 30.300 -0.016 0.000 0.895 262 R HN 0.321 nan 8.270 nan 0.000 0.450 263 E N -0.608 119.571 120.200 -0.035 0.000 2.076 263 E HA -0.048 4.302 4.350 0.000 0.000 0.190 263 E C 1.826 178.420 176.600 -0.010 0.000 0.979 263 E CA 0.981 57.360 56.400 -0.035 0.000 0.807 263 E CB -0.087 29.574 29.700 -0.066 0.000 0.761 263 E HN 0.397 nan 8.360 nan 0.000 0.454 264 A N 1.358 124.183 122.820 0.008 0.000 1.969 264 A HA -0.119 4.201 4.320 0.000 0.000 0.218 264 A C 2.121 179.724 177.584 0.031 0.000 1.169 264 A CA 0.765 52.823 52.037 0.035 0.000 0.635 264 A CB -0.397 18.661 19.000 0.097 0.000 0.810 264 A HN 0.271 nan 8.150 nan 0.000 0.445 265 I N -0.994 119.589 120.570 0.023 0.000 3.059 265 I HA -0.013 4.157 4.170 0.000 0.000 0.270 265 I C 2.038 178.151 176.117 -0.008 0.000 1.238 265 I CA 0.958 62.253 61.300 -0.008 0.000 1.478 265 I CB -0.078 37.895 38.000 -0.046 0.000 1.097 265 I HN 0.328 nan 8.210 nan 0.000 0.455 266 G N -0.258 108.542 108.800 -0.000 0.000 2.492 266 G HA2 -0.127 3.833 3.960 0.000 0.000 0.214 266 G HA3 -0.127 3.833 3.960 0.000 0.000 0.214 266 G C 1.437 176.367 174.900 0.050 0.000 1.147 266 G CA 0.100 45.210 45.100 0.018 0.000 0.809 266 G HN 0.378 nan 8.290 nan 0.000 0.533 267 Q N 0.278 120.097 119.800 0.031 0.000 2.033 267 Q HA 0.151 4.491 4.340 0.000 0.000 0.196 267 Q C 2.910 178.927 176.000 0.028 0.000 0.970 267 Q CA 1.045 56.864 55.803 0.027 0.000 0.828 267 Q CB -0.199 28.548 28.738 0.016 0.000 0.895 267 Q HN 0.401 nan 8.270 nan 0.000 0.440 268 A N 0.355 123.191 122.820 0.027 0.000 2.125 268 A HA -0.219 4.101 4.320 0.000 0.000 0.219 268 A C 1.625 179.229 177.584 0.034 0.000 1.156 268 A CA 1.669 53.715 52.037 0.015 0.000 0.671 268 A CB -0.515 18.489 19.000 0.007 0.000 0.794 268 A HN 0.370 nan 8.150 nan 0.000 0.459 269 H N -0.332 118.696 119.070 -0.071 0.000 2.431 269 H HA 0.019 4.575 4.556 0.000 0.000 0.295 269 H C 1.881 177.121 175.328 -0.146 0.000 1.038 269 H CA 1.769 57.744 56.048 -0.123 0.000 1.360 269 H CB 0.064 29.745 29.762 -0.135 0.000 1.433 269 H HN 0.284 nan 8.280 nan 0.000 0.536 270 V N -1.871 117.992 119.914 -0.085 0.000 3.129 270 V HA 0.001 4.121 4.120 0.000 0.000 0.259 270 V C 1.410 177.502 176.094 -0.002 0.000 1.116 270 V CA 1.596 63.852 62.300 -0.073 0.000 1.127 270 V CB 0.002 31.829 31.823 0.007 0.000 0.742 270 V HN 0.166 nan 8.190 nan 0.000 0.474 271 D N 1.028 121.427 120.400 -0.002 0.000 2.162 271 D HA -0.076 4.564 4.640 0.000 0.000 0.203 271 D C 2.219 178.556 176.300 0.062 0.000 0.967 271 D CA 1.498 55.517 54.000 0.032 0.000 0.840 271 D CB -0.060 40.738 40.800 -0.002 0.000 0.972 271 D HN 0.620 nan 8.370 nan 0.000 0.482 272 E N -0.362 119.841 120.200 0.005 0.000 2.150 272 E HA -0.125 4.225 4.350 0.000 0.000 0.193 272 E C 1.773 178.479 176.600 0.177 0.000 0.985 272 E CA 0.602 57.032 56.400 0.051 0.000 0.814 272 E CB -0.003 29.680 29.700 -0.030 0.000 0.752 272 E HN 0.541 nan 8.360 nan 0.000 0.466 273 H N -0.800 118.240 119.070 -0.051 0.000 2.448 273 H HA 0.029 4.585 4.556 0.000 0.000 0.292 273 H C 1.841 177.175 175.328 0.009 0.000 1.035 273 H CA 0.907 56.926 56.048 -0.048 0.000 1.349 273 H CB 0.537 30.230 29.762 -0.115 0.000 1.425 273 H HN 0.034 nan 8.280 nan 0.000 0.539 274 T N 0.397 115.047 114.554 0.160 0.000 2.951 274 T HA -0.121 4.229 4.350 0.000 0.000 0.268 274 T C 1.401 176.176 174.700 0.125 0.000 1.073 274 T CA 0.667 62.833 62.100 0.110 0.000 1.134 274 T CB -0.218 68.713 68.868 0.105 0.000 0.884 274 T HN 0.194 nan 8.240 nan 0.000 0.479 275 F N 1.509 121.471 119.950 0.019 0.000 2.512 275 F HA 0.135 4.662 4.527 0.000 0.000 0.296 275 F C 2.324 178.127 175.800 0.004 0.000 1.110 275 F CA 0.731 58.738 58.000 0.011 0.000 1.446 275 F CB -0.002 39.005 39.000 0.012 0.000 1.092 275 F HN 0.091 nan 8.300 nan 0.000 0.554 276 Q N -0.627 119.234 119.800 0.103 0.000 2.398 276 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 276 Q C 1.750 177.710 176.000 -0.066 0.000 0.932 276 Q CA 0.693 56.503 55.803 0.011 0.000 0.916 276 Q CB 0.092 28.845 28.738 0.026 0.000 1.024 276 Q HN 0.496 nan 8.270 nan 0.000 0.504 277 E N 0.231 120.394 120.200 -0.062 0.000 2.170 277 E HA -0.070 4.280 4.350 0.000 0.000 0.191 277 E C 1.700 178.248 176.600 -0.087 0.000 0.981 277 E CA 0.385 56.741 56.400 -0.073 0.000 0.830 277 E CB 0.355 30.025 29.700 -0.050 0.000 0.775 277 E HN 0.249 nan 8.360 nan 0.000 0.470 278 I N 1.341 121.838 120.570 -0.122 0.000 2.500 278 I HA -0.143 4.027 4.170 0.000 0.000 0.252 278 I C 2.553 178.565 176.117 -0.174 0.000 1.142 278 I CA 1.285 62.495 61.300 -0.151 0.000 1.451 278 I CB -1.416 36.458 38.000 -0.209 0.000 1.093 278 I HN 0.136 nan 8.210 nan 0.000 0.430 279 T N -2.695 111.734 114.554 -0.209 0.000 3.051 279 T HA -0.019 4.331 4.350 0.000 0.000 0.269 279 T C 1.827 176.465 174.700 -0.103 0.000 1.127 279 T CA 1.169 63.166 62.100 -0.171 0.000 1.107 279 T CB -0.105 68.666 68.868 -0.162 0.000 0.898 279 T HN 0.130 nan 8.240 nan 0.000 0.517 280 S N 0.304 115.949 115.700 -0.091 0.000 2.545 280 S HA 0.336 4.806 4.470 0.000 0.000 0.232 280 S C 0.673 175.237 174.600 -0.059 0.000 1.070 280 S CA 0.034 58.195 58.200 -0.066 0.000 0.923 280 S CB 0.510 63.673 63.200 -0.061 0.000 0.806 280 S HN 0.637 nan 8.310 nan 0.000 0.506 281 V N -0.705 119.171 119.914 -0.064 0.000 2.555 281 V HA 0.747 4.867 4.120 0.000 0.000 0.302 281 V C 0.153 176.214 176.094 -0.054 0.000 1.038 281 V CA -0.544 61.725 62.300 -0.052 0.000 0.887 281 V CB 1.256 33.053 31.823 -0.044 0.000 0.991 281 V HN 0.259 nan 8.190 nan 0.000 0.434 282 S N 1.285 116.960 115.700 -0.043 0.000 3.261 282 S HA -0.206 4.264 4.470 0.000 0.000 0.287 282 S C 1.283 175.855 174.600 -0.047 0.000 1.281 282 S CA 1.343 59.519 58.200 -0.040 0.000 1.053 282 S CB -1.275 61.903 63.200 -0.037 0.000 1.251 282 S HN 1.178 nan 8.310 nan 0.000 0.659 283 R N 1.865 122.333 120.500 -0.054 0.000 2.285 283 R HA 0.256 4.596 4.340 0.000 0.000 0.213 283 R C 1.928 178.203 176.300 -0.041 0.000 1.068 283 R CA 1.436 57.500 56.100 -0.059 0.000 1.004 283 R CB -0.630 29.631 30.300 -0.065 0.000 0.873 283 R HN 0.543 nan 8.270 nan 0.000 0.467 284 A N -0.088 122.712 122.820 -0.033 0.000 2.168 284 A HA 0.006 4.326 4.320 0.000 0.000 0.215 284 A C 1.792 179.364 177.584 -0.021 0.000 1.152 284 A CA 0.641 52.664 52.037 -0.024 0.000 0.716 284 A CB -0.353 18.635 19.000 -0.021 0.000 0.794 284 A HN 0.337 nan 8.150 nan 0.000 0.465 285 L N -1.260 119.950 121.223 -0.023 0.000 1.993 285 L HA 0.225 4.565 4.340 0.000 0.000 0.206 285 L C 1.475 178.336 176.870 -0.015 0.000 1.074 285 L CA 1.121 55.950 54.840 -0.017 0.000 0.746 285 L CB -0.622 41.426 42.059 -0.018 0.000 0.896 285 L HN 0.568 nan 8.230 nan 0.000 0.435 286 G N -1.613 107.176 108.800 -0.018 0.000 2.341 286 G HA2 0.027 3.987 3.960 0.000 0.000 0.293 286 G HA3 0.027 3.987 3.960 0.000 0.000 0.293 286 G C -0.551 174.341 174.900 -0.013 0.000 1.298 286 G CA -0.002 45.090 45.100 -0.013 0.000 0.868 286 G HN 0.205 nan 8.290 nan 0.000 0.540 287 Q N -0.467 119.330 119.800 -0.005 0.000 2.515 287 Q HA 0.218 4.558 4.340 0.000 0.000 0.212 287 Q C 1.272 177.278 176.000 0.010 0.000 0.970 287 Q CA 1.791 57.595 55.803 0.001 0.000 0.941 287 Q CB 0.112 28.855 28.738 0.008 0.000 0.998 287 Q HN 0.667 nan 8.270 nan 0.000 0.518 288 E N 1.292 121.497 120.200 0.007 0.000 2.435 288 E HA -0.124 4.226 4.350 0.000 0.000 0.195 288 E C 0.947 177.557 176.600 0.016 0.000 1.029 288 E CA 0.714 57.122 56.400 0.014 0.000 0.865 288 E CB 0.166 29.873 29.700 0.011 0.000 0.833 288 E HN 0.626 nan 8.360 nan 0.000 0.510 289 D N 0.241 120.644 120.400 0.004 0.000 2.234 289 D HA -0.109 4.531 4.640 0.000 0.000 0.205 289 D C 1.614 177.924 176.300 0.017 0.000 0.962 289 D CA 0.928 54.928 54.000 -0.000 0.000 0.855 289 D CB -0.406 40.377 40.800 -0.028 0.000 0.951 289 D HN -0.113 nan 8.370 nan 0.000 0.500 290 T N 0.166 114.737 114.554 0.028 0.000 2.788 290 T HA -0.031 4.319 4.350 0.000 0.000 0.268 290 T C 1.947 176.725 174.700 0.131 0.000 1.044 290 T CA 1.652 63.814 62.100 0.102 0.000 1.139 290 T CB -0.648 68.302 68.868 0.136 0.000 0.867 290 T HN 0.461 nan 8.240 nan 0.000 0.454 291 G N 0.543 109.394 108.800 0.085 0.000 2.408 291 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 291 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 291 G C 1.802 176.752 174.900 0.084 0.000 1.150 291 G CA 0.832 45.978 45.100 0.077 0.000 0.776 291 G HN 0.487 nan 8.290 nan 0.000 0.542 292 S N -0.023 115.722 115.700 0.076 0.000 2.496 292 S HA 0.171 4.641 4.470 0.000 0.000 0.224 292 S C 2.173 176.831 174.600 0.097 0.000 0.996 292 S CA 0.108 58.355 58.200 0.078 0.000 0.927 292 S CB 0.009 63.240 63.200 0.053 0.000 0.774 292 S HN 0.291 nan 8.310 nan 0.000 0.524 293 L N 1.141 122.433 121.223 0.113 0.000 2.049 293 L HA 0.014 4.354 4.340 0.000 0.000 0.203 293 L C 2.152 179.121 176.870 0.165 0.000 1.074 293 L CA 1.046 55.978 54.840 0.153 0.000 0.749 293 L CB -0.494 41.688 42.059 0.205 0.000 0.907 293 L HN 0.251 nan 8.230 nan 0.000 0.439 294 E N 0.416 120.709 120.200 0.154 0.000 2.401 294 E HA -0.174 4.176 4.350 0.000 0.000 0.199 294 E C 1.979 178.601 176.600 0.037 0.000 1.023 294 E CA 0.829 57.271 56.400 0.070 0.000 0.859 294 E CB -0.091 29.632 29.700 0.038 0.000 0.780 294 E HN 0.511 nan 8.360 nan 0.000 0.523 295 A N 0.713 123.593 122.820 0.101 0.000 1.887 295 A HA -0.041 4.279 4.320 0.000 0.000 0.212 295 A C 2.326 180.062 177.584 0.253 0.000 1.198 295 A CA 1.005 53.154 52.037 0.187 0.000 0.628 295 A CB -0.480 18.670 19.000 0.250 0.000 0.847 295 A HN 0.108 nan 8.150 nan 0.000 0.449 296 T N 0.579 115.240 114.554 0.177 0.000 2.881 296 T HA -0.044 4.306 4.350 0.000 0.000 0.270 296 T C 1.604 176.377 174.700 0.122 0.000 1.068 296 T CA 1.022 63.213 62.100 0.152 0.000 1.131 296 T CB -0.140 68.792 68.868 0.107 0.000 0.871 296 T HN 0.136 nan 8.240 nan 0.000 0.479 297 L N 0.953 122.229 121.223 0.088 0.000 2.168 297 L HA 0.222 4.562 4.340 0.000 0.000 0.203 297 L C 2.091 178.960 176.870 -0.001 0.000 1.078 297 L CA 1.284 56.153 54.840 0.047 0.000 0.780 297 L CB -1.310 40.770 42.059 0.035 0.000 0.939 297 L HN 0.144 nan 8.230 nan 0.000 0.451 298 N N -1.075 117.586 118.700 -0.065 0.000 2.459 298 N HA -0.103 4.637 4.740 0.000 0.000 0.181 298 N C -0.176 175.187 175.510 -0.245 0.000 1.046 298 N CA 0.499 53.431 53.050 -0.196 0.000 0.904 298 N CB -0.027 38.261 38.487 -0.333 0.000 0.964 298 N HN 0.236 nan 8.380 nan 0.000 0.444 299 Y N 0.748 121.058 120.300 0.017 0.000 2.330 299 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 299 Y C 0.831 176.740 175.900 0.015 0.000 1.036 299 Y CA -1.184 56.925 58.100 0.016 0.000 1.125 299 Y CB 0.945 39.415 38.460 0.017 0.000 1.194 299 Y HN -0.076 nan 8.280 nan 0.000 0.469 300 L N 0.000 121.338 121.223 0.191 0.000 2.949 300 L HA 0.000 4.340 4.340 0.000 0.000 0.249 300 L CA 0.000 54.904 54.840 0.107 0.000 0.813 300 L CB 0.000 42.114 42.059 0.091 0.000 0.961 300 L HN 0.000 nan 8.230 nan 0.000 0.502