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 3mnv_1_B DATA FIRST_RESID 0 DATA SEQUENCE LQIQLVQSGP ELKKPGETVK IScKASGYTF TDYSVHWVKQ VPGKGLKWMG DATA SEQUENCE WITETGEPTY ADDFKGRFAF SLESSASTAY LELKNEDTAT YFcALGWXXX DATA SEQUENCE XLHWGLGTTL TVSSASTKGP SVFPLAPXXX XXXXXXGTAA LGcLVKDYFP DATA SEQUENCE EPVTVXSWXX XXNSGALTSG XVHTFPAVLQ SXSGLYSLSS VVTVPSSSLG DATA SEQUENCE TXXQXTYIcN VNHKPSNTKV DKRVEPK 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.881 176.870 0.019 0.000 1.165 0 L CA 0.000 54.852 54.840 0.019 0.000 0.813 0 L CB 0.000 42.073 42.059 0.023 0.000 0.961 1 Q N 3.613 123.418 119.800 0.009 0.000 2.373 1 Q HA 0.472 4.812 4.340 0.000 0.000 0.255 1 Q C -0.099 175.886 176.000 -0.025 0.000 0.980 1 Q CA -0.334 55.462 55.803 -0.012 0.000 0.882 1 Q CB 1.328 30.062 28.738 -0.006 0.000 1.249 1 Q HN 0.568 nan 8.270 nan 0.000 0.438 2 I N 2.148 122.648 120.570 -0.116 0.000 2.752 2 I HA -0.137 4.033 4.170 0.000 0.000 0.289 2 I C 0.315 176.395 176.117 -0.062 0.000 1.197 2 I CA 0.895 62.113 61.300 -0.137 0.000 1.432 2 I CB 0.165 37.823 38.000 -0.570 0.000 1.359 2 I HN 0.462 nan 8.210 nan 0.000 0.571 3 Q N 6.961 126.791 119.800 0.050 0.000 2.304 3 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 3 Q C -1.640 174.414 176.000 0.089 0.000 1.035 3 Q CA -0.723 55.112 55.803 0.054 0.000 0.781 3 Q CB 1.950 30.716 28.738 0.047 0.000 1.261 3 Q HN 0.572 nan 8.270 nan 0.000 0.444 4 L N 3.860 125.125 121.223 0.070 0.000 2.319 4 L HA 0.541 4.882 4.340 0.000 0.000 0.281 4 L C -0.779 176.126 176.870 0.058 0.000 1.005 4 L CA -0.937 53.944 54.840 0.068 0.000 0.828 4 L CB 1.825 43.910 42.059 0.043 0.000 1.227 4 L HN 0.340 nan 8.230 nan 0.000 0.415 5 V N 3.675 123.617 119.914 0.047 0.000 2.370 5 V HA 0.312 4.432 4.120 0.000 0.000 0.279 5 V C 0.012 176.136 176.094 0.049 0.000 1.029 5 V CA -0.526 61.801 62.300 0.046 0.000 0.870 5 V CB 1.522 33.364 31.823 0.033 0.000 0.984 5 V HN 0.735 nan 8.190 nan 0.000 0.451 6 Q N 2.327 122.168 119.800 0.069 0.000 2.235 6 Q HA 0.497 4.837 4.340 0.000 0.000 0.256 6 Q C 0.199 176.248 176.000 0.083 0.000 0.951 6 Q CA -0.507 55.350 55.803 0.091 0.000 0.890 6 Q CB 2.139 30.947 28.738 0.117 0.000 1.279 6 Q HN 0.881 nan 8.270 nan 0.000 0.444 7 S N 0.362 116.118 115.700 0.094 0.000 2.596 7 S HA 0.417 4.887 4.470 0.000 0.000 0.260 7 S C 0.536 175.178 174.600 0.070 0.000 1.336 7 S CA -0.540 57.706 58.200 0.078 0.000 0.993 7 S CB 0.682 63.934 63.200 0.087 0.000 0.923 7 S HN 0.699 nan 8.310 nan 0.000 0.567 8 G N 0.062 108.895 108.800 0.054 0.000 2.621 8 G HA2 0.518 4.478 3.960 0.000 0.000 0.271 8 G HA3 0.518 4.478 3.960 0.000 0.000 0.271 8 G C -2.814 172.111 174.900 0.042 0.000 1.236 8 G CA -1.736 43.389 45.100 0.042 0.000 0.958 8 G HN 0.582 nan 8.290 nan 0.000 0.512 9 P HA 0.109 nan 4.420 nan 0.000 0.265 9 P C -0.541 176.778 177.300 0.031 0.000 1.187 9 P CA 0.462 63.579 63.100 0.028 0.000 0.766 9 P CB 0.572 32.276 31.700 0.006 0.000 0.820 10 E N 1.857 122.083 120.200 0.043 0.000 2.210 10 E HA 0.405 4.755 4.350 0.000 0.000 0.266 10 E C -1.105 175.527 176.600 0.053 0.000 0.883 10 E CA -0.818 55.609 56.400 0.045 0.000 0.761 10 E CB 2.234 31.964 29.700 0.049 0.000 1.156 10 E HN 0.208 nan 8.360 nan 0.000 0.412 11 L N 3.528 124.782 121.223 0.052 0.000 2.343 11 L HA 0.430 4.770 4.340 0.000 0.000 0.278 11 L C -1.102 175.824 176.870 0.093 0.000 0.996 11 L CA -0.291 54.596 54.840 0.079 0.000 0.831 11 L CB 0.637 42.734 42.059 0.063 0.000 1.232 11 L HN 0.219 nan 8.230 nan 0.000 0.413 12 K N 3.921 124.386 120.400 0.109 0.000 2.444 12 K HA 0.595 4.915 4.320 0.000 0.000 0.252 12 K C -1.022 175.636 176.600 0.095 0.000 0.993 12 K CA -0.871 55.464 56.287 0.081 0.000 0.847 12 K CB 2.273 34.803 32.500 0.050 0.000 1.340 12 K HN 0.435 nan 8.250 nan 0.000 0.446 13 K N 1.318 121.754 120.400 0.059 0.000 2.156 13 K HA 0.459 4.779 4.320 0.000 0.000 0.250 13 K C -2.487 174.126 176.600 0.022 0.000 0.955 13 K CA -2.064 54.249 56.287 0.043 0.000 0.855 13 K CB 1.056 33.572 32.500 0.026 0.000 1.101 13 K HN 0.226 nan 8.250 nan 0.000 0.434 14 P HA -0.082 nan 4.420 nan 0.000 0.264 14 P C 0.671 177.964 177.300 -0.012 0.000 1.183 14 P CA 1.061 64.162 63.100 0.002 0.000 0.763 14 P CB 0.298 31.996 31.700 -0.003 0.000 0.807 15 G N 1.557 110.344 108.800 -0.023 0.000 2.241 15 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 15 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 15 G C 0.242 175.117 174.900 -0.041 0.000 0.998 15 G CA -0.196 44.884 45.100 -0.034 0.000 0.621 15 G HN 0.543 nan 8.290 nan 0.000 0.519 16 E N 0.344 120.525 120.200 -0.033 0.000 2.405 16 E HA 0.557 4.907 4.350 0.000 0.000 0.253 16 E C -0.068 176.497 176.600 -0.059 0.000 1.257 16 E CA 0.282 56.660 56.400 -0.037 0.000 0.960 16 E CB 0.521 30.210 29.700 -0.017 0.000 1.077 16 E HN 0.177 nan 8.360 nan 0.000 0.512 17 T N 0.400 114.916 114.554 -0.062 0.000 2.887 17 T HA 0.461 4.811 4.350 0.000 0.000 0.288 17 T C -1.195 173.460 174.700 -0.075 0.000 1.021 17 T CA -0.636 61.412 62.100 -0.087 0.000 1.000 17 T CB 1.701 70.514 68.868 -0.092 0.000 1.034 17 T HN 0.176 nan 8.240 nan 0.000 0.467 18 V N 2.315 122.171 119.914 -0.097 0.000 2.760 18 V HA 0.713 4.833 4.120 0.000 0.000 0.309 18 V C -1.287 174.748 176.094 -0.099 0.000 1.077 18 V CA -0.800 61.452 62.300 -0.080 0.000 0.910 18 V CB 1.892 33.672 31.823 -0.072 0.000 1.008 18 V HN 0.813 nan 8.190 nan 0.000 0.424 19 K N 6.248 126.611 120.400 -0.062 0.000 2.413 19 K HA 0.645 4.965 4.320 0.000 0.000 0.257 19 K C -1.401 175.215 176.600 0.026 0.000 0.946 19 K CA -0.603 55.658 56.287 -0.042 0.000 0.823 19 K CB 1.542 34.010 32.500 -0.053 0.000 1.109 19 K HN 0.712 nan 8.250 nan 0.000 0.427 20 I N 2.976 123.556 120.570 0.018 0.000 2.412 20 I HA 0.203 4.373 4.170 0.000 0.000 0.296 20 I C 0.031 176.267 176.117 0.197 0.000 0.987 20 I CA -0.514 60.828 61.300 0.071 0.000 1.180 20 I CB 2.019 40.008 38.000 -0.018 0.000 1.340 20 I HN 0.643 nan 8.210 nan 0.000 0.455 21 S N 4.457 120.275 115.700 0.197 0.000 2.578 21 S HA 0.578 5.048 4.470 0.000 0.000 0.301 21 S C -0.775 173.894 174.600 0.114 0.000 1.091 21 S CA -0.743 57.507 58.200 0.084 0.000 1.032 21 S CB 1.856 65.074 63.200 0.031 0.000 1.064 21 S HN 0.725 nan 8.310 nan 0.000 0.508 22 c N 3.047 121.662 118.600 0.025 0.000 2.407 22 c HA 0.593 5.163 4.570 0.000 0.000 0.328 22 c C -0.746 173.319 174.090 -0.042 0.000 1.137 22 c CA -0.554 55.787 56.329 0.019 0.000 1.390 22 c CB -0.509 41.976 42.510 -0.042 0.000 1.989 22 c HN 0.991 nan 8.230 nan 0.000 0.432 23 K N 4.480 124.866 120.400 -0.023 0.000 2.293 23 K HA 0.689 5.009 4.320 0.000 0.000 0.267 23 K C -0.214 176.394 176.600 0.014 0.000 1.010 23 K CA 0.004 56.266 56.287 -0.041 0.000 0.875 23 K CB 1.712 34.185 32.500 -0.044 0.000 1.106 23 K HN 0.755 nan 8.250 nan 0.000 0.450 24 A N 2.023 124.861 122.820 0.031 0.000 2.325 24 A HA 0.749 5.069 4.320 0.000 0.000 0.333 24 A C -0.407 177.190 177.584 0.021 0.000 1.155 24 A CA -0.493 51.627 52.037 0.138 0.000 0.814 24 A CB 1.029 20.261 19.000 0.386 0.000 1.206 24 A HN 0.745 nan 8.150 nan 0.000 0.482 25 S N -0.431 115.315 115.700 0.077 0.000 2.643 25 S HA 0.728 5.198 4.470 0.000 0.000 0.270 25 S C 0.399 175.071 174.600 0.121 0.000 1.166 25 S CA 0.186 58.383 58.200 -0.005 0.000 0.815 25 S CB 0.851 64.046 63.200 -0.009 0.000 1.139 25 S HN 2.623 nan 8.310 nan 0.000 0.472 26 G N -0.231 108.611 108.800 0.070 0.000 2.157 26 G HA2 -0.073 3.887 3.960 0.000 0.000 0.248 26 G HA3 -0.073 3.887 3.960 0.000 0.000 0.248 26 G C -0.248 174.797 174.900 0.242 0.000 0.979 26 G CA 0.999 46.176 45.100 0.129 0.000 0.650 26 G HN 2.167 nan 8.290 nan 0.000 0.529 27 Y N -2.956 117.365 120.300 0.036 0.000 2.741 27 Y HA 0.651 5.201 4.550 0.000 0.000 0.339 27 Y C -0.062 175.874 175.900 0.060 0.000 1.226 27 Y CA -0.820 57.313 58.100 0.056 0.000 1.072 27 Y CB 0.227 38.752 38.460 0.108 0.000 1.331 27 Y HN 0.160 nan 8.280 nan 0.000 0.453 28 T N 3.637 118.217 114.554 0.044 0.000 2.750 28 T HA 0.048 4.398 4.350 0.000 0.000 0.286 28 T C 0.570 175.202 174.700 -0.113 0.000 0.911 28 T CA 0.083 62.146 62.100 -0.061 0.000 1.130 28 T CB -0.199 68.654 68.868 -0.025 0.000 0.873 28 T HN 0.616 nan 8.240 nan 0.000 0.536 29 F N 4.082 123.795 119.950 -0.395 0.000 2.087 29 F HA -0.213 4.314 4.527 0.000 0.000 0.299 29 F C 2.524 178.309 175.800 -0.024 0.000 1.100 29 F CA 2.117 59.925 58.000 -0.320 0.000 1.226 29 F CB -0.609 38.245 39.000 -0.242 0.000 0.983 29 F HN 0.587 nan 8.300 nan 0.000 0.479 30 T N -3.060 111.468 114.554 -0.045 0.000 3.361 30 T HA 0.002 4.352 4.350 0.000 0.000 0.251 30 T C 1.087 175.695 174.700 -0.153 0.000 1.131 30 T CA 0.783 62.819 62.100 -0.106 0.000 1.001 30 T CB -0.496 68.378 68.868 0.010 0.000 1.003 30 T HN 0.180 nan 8.240 nan 0.000 0.558 31 D N -0.081 120.174 120.400 -0.242 0.000 2.327 31 D HA 0.174 4.814 4.640 0.000 0.000 0.205 31 D C -0.579 175.325 176.300 -0.660 0.000 0.989 31 D CA 0.559 54.264 54.000 -0.491 0.000 0.873 31 D CB 0.255 40.623 40.800 -0.721 0.000 0.955 31 D HN 0.492 nan 8.370 nan 0.000 0.515 32 Y N -0.228 120.061 120.300 -0.018 0.000 2.462 32 Y HA 0.469 5.019 4.550 0.000 0.000 0.346 32 Y C 0.362 176.204 175.900 -0.097 0.000 0.976 32 Y CA -1.338 56.715 58.100 -0.078 0.000 1.044 32 Y CB 1.614 39.974 38.460 -0.166 0.000 1.230 32 Y HN -0.393 nan 8.280 nan 0.000 0.455 33 S N 1.103 116.887 115.700 0.139 0.000 2.592 33 S HA 0.473 4.943 4.470 0.000 0.000 0.271 33 S C -0.464 174.179 174.600 0.070 0.000 1.326 33 S CA -0.722 57.553 58.200 0.126 0.000 1.024 33 S CB 0.837 64.189 63.200 0.253 0.000 0.921 33 S HN 0.351 nan 8.310 nan 0.000 0.527 34 V N 3.966 123.871 119.914 -0.016 0.000 2.394 34 V HA 0.296 4.417 4.120 0.000 0.000 0.282 34 V C 0.130 176.068 176.094 -0.261 0.000 1.031 34 V CA -0.528 61.684 62.300 -0.148 0.000 0.881 34 V CB 0.577 32.274 31.823 -0.209 0.000 0.982 34 V HN 0.810 nan 8.190 nan 0.000 0.451 35 H N 2.540 121.389 119.070 -0.369 0.000 2.525 35 H HA 0.408 4.964 4.556 0.000 0.000 0.340 35 H C -1.344 173.537 175.328 -0.746 0.000 1.168 35 H CA -0.470 55.369 56.048 -0.349 0.000 1.247 35 H CB 1.897 31.610 29.762 -0.082 0.000 1.568 35 H HN 0.575 nan 8.280 nan 0.000 0.536 36 W N 0.633 121.677 121.300 -0.426 0.000 2.819 36 W HA 0.474 5.134 4.660 0.000 0.000 0.337 36 W C -1.053 175.277 176.519 -0.314 0.000 1.077 36 W CA -0.530 56.587 57.345 -0.380 0.000 1.226 36 W CB 1.734 30.896 29.460 -0.496 0.000 1.419 36 W HN 0.154 nan 8.180 nan 0.000 0.502 37 V N 2.795 122.768 119.914 0.098 0.000 2.686 37 V HA 0.371 4.491 4.120 0.000 0.000 0.306 37 V C -0.600 175.627 176.094 0.221 0.000 1.065 37 V CA -1.545 60.817 62.300 0.104 0.000 0.894 37 V CB 1.805 33.627 31.823 -0.000 0.000 1.004 37 V HN 0.436 nan 8.190 nan 0.000 0.424 38 K N 3.818 124.296 120.400 0.131 0.000 2.265 38 K HA 0.610 4.930 4.320 0.000 0.000 0.267 38 K C -0.605 176.045 176.600 0.083 0.000 0.994 38 K CA -0.491 55.780 56.287 -0.026 0.000 0.860 38 K CB 1.633 34.151 32.500 0.029 0.000 1.099 38 K HN 0.778 nan 8.250 nan 0.000 0.448 39 Q N 3.125 122.949 119.800 0.040 0.000 2.266 39 Q HA 0.396 4.737 4.340 0.000 0.000 0.261 39 Q C -1.711 174.298 176.000 0.015 0.000 0.985 39 Q CA -0.809 55.076 55.803 0.136 0.000 0.873 39 Q CB 2.023 30.935 28.738 0.290 0.000 1.306 39 Q HN 0.447 nan 8.270 nan 0.000 0.447 40 V N 5.157 125.115 119.914 0.073 0.000 2.513 40 V HA 0.587 4.707 4.120 0.000 0.000 0.299 40 V C -2.472 173.669 176.094 0.080 0.000 1.035 40 V CA -2.737 59.600 62.300 0.062 0.000 0.889 40 V CB 1.886 33.761 31.823 0.085 0.000 0.988 40 V HN 0.858 nan 8.190 nan 0.000 0.440 41 P HA 0.213 nan 4.420 nan 0.000 0.260 41 P C 0.756 178.105 177.300 0.083 0.000 1.185 41 P CA 1.584 64.733 63.100 0.081 0.000 0.763 41 P CB 0.496 32.246 31.700 0.084 0.000 0.776 42 G N 2.027 110.875 108.800 0.081 0.000 2.168 42 G HA2 -0.275 3.685 3.960 0.000 0.000 0.263 42 G HA3 -0.275 3.685 3.960 0.000 0.000 0.263 42 G C 0.169 175.113 174.900 0.072 0.000 0.977 42 G CA 0.282 45.427 45.100 0.074 0.000 0.659 42 G HN 0.544 nan 8.290 nan 0.000 0.533 43 K N -0.894 119.555 120.400 0.081 0.000 2.263 43 K HA 0.659 4.979 4.320 0.000 0.000 0.249 43 K C 1.139 177.796 176.600 0.096 0.000 1.076 43 K CA -0.593 55.743 56.287 0.083 0.000 0.884 43 K CB 1.005 33.555 32.500 0.084 0.000 1.394 43 K HN 0.225 nan 8.250 nan 0.000 0.476 44 G N 0.340 109.201 108.800 0.101 0.000 2.485 44 G HA2 0.391 4.351 3.960 0.000 0.000 0.260 44 G HA3 0.391 4.351 3.960 0.000 0.000 0.260 44 G C -0.639 174.353 174.900 0.154 0.000 1.459 44 G CA -0.588 44.581 45.100 0.115 0.000 1.060 44 G HN 0.280 nan 8.290 nan 0.000 0.546 45 L N 0.033 121.363 121.223 0.178 0.000 2.334 45 L HA 0.488 4.828 4.340 0.000 0.000 0.276 45 L C -0.481 176.543 176.870 0.257 0.000 1.014 45 L CA -0.947 54.036 54.840 0.238 0.000 0.815 45 L CB 2.094 44.316 42.059 0.271 0.000 1.268 45 L HN 0.188 nan 8.230 nan 0.000 0.428 46 K N 2.275 122.848 120.400 0.289 0.000 2.413 46 K HA 0.216 4.536 4.320 0.000 0.000 0.257 46 K C -1.247 175.565 176.600 0.354 0.000 0.946 46 K CA -0.475 56.022 56.287 0.351 0.000 0.823 46 K CB 2.122 34.878 32.500 0.427 0.000 1.109 46 K HN 0.498 nan 8.250 nan 0.000 0.427 47 W N 5.087 126.508 121.300 0.202 0.000 2.304 47 W HA 0.096 4.756 4.660 0.000 0.000 0.313 47 W C 0.613 177.216 176.519 0.140 0.000 1.323 47 W CA 0.025 57.465 57.345 0.159 0.000 1.223 47 W CB 0.542 30.109 29.460 0.179 0.000 1.237 47 W HN 0.645 nan 8.180 nan 0.000 0.535 48 M N 5.195 124.460 119.600 -0.559 0.000 2.516 48 M HA 0.298 4.779 4.480 0.000 0.000 0.259 48 M C 1.102 177.086 176.300 -0.526 0.000 1.146 48 M CA 1.057 55.929 55.300 -0.714 0.000 1.122 48 M CB -0.058 32.091 32.600 -0.751 0.000 1.341 48 M HN 0.670 nan 8.290 nan 0.000 0.478 49 G N 0.261 108.271 108.800 -1.317 0.000 2.315 49 G HA2 0.043 4.003 3.960 0.000 0.000 0.296 49 G HA3 0.043 4.003 3.960 0.000 0.000 0.296 49 G C -2.354 172.276 174.900 -0.449 0.000 1.289 49 G CA -0.573 43.919 45.100 -1.014 0.000 0.996 49 G HN 0.386 nan 8.290 nan 0.000 0.487 50 W N -1.107 120.024 121.300 -0.282 0.000 3.042 50 W HA 0.854 5.514 4.660 0.000 0.000 0.342 50 W C -0.876 175.561 176.519 -0.136 0.000 1.240 50 W CA -0.948 56.151 57.345 -0.410 0.000 1.166 50 W CB 0.747 29.837 29.460 -0.618 0.000 1.469 50 W HN 0.928 nan 8.180 nan 0.000 0.579 51 I N 0.516 121.035 120.570 -0.085 0.000 4.371 51 I HA 0.539 4.709 4.170 0.000 0.000 0.216 51 I C 1.027 177.154 176.117 0.018 0.000 0.978 51 I CA 0.046 61.265 61.300 -0.134 0.000 1.572 51 I CB 1.929 39.968 38.000 0.065 0.000 1.275 51 I HN 0.607 nan 8.210 nan 0.000 0.399 52 T N -3.835 110.734 114.554 0.025 0.000 3.147 52 T HA 0.239 4.589 4.350 0.000 0.000 0.275 52 T C 0.913 175.626 174.700 0.021 0.000 0.879 52 T CA -0.044 62.031 62.100 -0.042 0.000 0.863 52 T CB 0.138 68.793 68.868 -0.355 0.000 1.236 52 T HN 0.551 nan 8.240 nan 0.000 0.582 53 E N 2.003 122.221 120.200 0.030 0.000 2.030 53 E HA -0.073 4.277 4.350 0.000 0.000 0.189 53 E C 2.306 178.935 176.600 0.049 0.000 0.974 53 E CA 1.633 58.058 56.400 0.041 0.000 0.807 53 E CB 0.047 29.768 29.700 0.034 0.000 0.771 53 E HN 0.555 nan 8.360 nan 0.000 0.451 54 T N -3.071 111.509 114.554 0.044 0.000 2.896 54 T HA 0.124 4.475 4.350 0.000 0.000 0.263 54 T C 1.610 176.325 174.700 0.026 0.000 1.050 54 T CA 1.136 63.254 62.100 0.031 0.000 1.140 54 T CB 0.095 68.975 68.868 0.020 0.000 0.877 54 T HN 0.412 nan 8.240 nan 0.000 0.457 55 G N 1.113 109.928 108.800 0.025 0.000 2.175 55 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 55 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 55 G C -0.237 174.651 174.900 -0.020 0.000 0.982 55 G CA 0.040 45.160 45.100 0.032 0.000 0.641 55 G HN 0.678 nan 8.290 nan 0.000 0.527 56 E N 2.177 122.330 120.200 -0.078 0.000 2.257 56 E HA 0.365 4.715 4.350 0.000 0.000 0.278 56 E C -2.180 174.233 176.600 -0.312 0.000 1.049 56 E CA -1.409 54.897 56.400 -0.157 0.000 0.876 56 E CB 1.471 31.077 29.700 -0.155 0.000 1.035 56 E HN 0.291 nan 8.360 nan 0.000 0.419 57 P HA 0.174 nan 4.420 nan 0.000 0.290 57 P C -0.867 175.997 177.300 -0.726 0.000 1.275 57 P CA -0.586 62.221 63.100 -0.487 0.000 0.841 57 P CB 1.476 32.909 31.700 -0.444 0.000 1.042 58 T N 2.774 116.792 114.554 -0.894 0.000 2.840 58 T HA 0.444 4.794 4.350 0.000 0.000 0.287 58 T C -0.842 173.547 174.700 -0.519 0.000 0.991 58 T CA -0.076 61.641 62.100 -0.638 0.000 0.964 58 T CB 0.217 68.775 68.868 -0.516 0.000 0.954 58 T HN 0.149 nan 8.240 nan 0.000 0.438 59 Y N 1.342 121.613 120.300 -0.048 0.000 2.387 59 Y HA 0.662 5.212 4.550 0.000 0.000 0.330 59 Y C 0.708 176.680 175.900 0.120 0.000 1.133 59 Y CA -1.180 56.902 58.100 -0.031 0.000 1.152 59 Y CB 0.920 39.310 38.460 -0.117 0.000 1.215 59 Y HN 0.761 nan 8.280 nan 0.000 0.466 60 A N 1.683 124.698 122.820 0.325 0.000 2.366 60 A HA 0.128 4.448 4.320 0.000 0.000 0.249 60 A C 1.002 178.780 177.584 0.322 0.000 1.084 60 A CA -0.343 51.943 52.037 0.415 0.000 0.794 60 A CB 0.169 19.485 19.000 0.528 0.000 1.034 60 A HN 0.907 nan 8.150 nan 0.000 0.491 61 D N 0.436 120.980 120.400 0.241 0.000 2.123 61 D HA -0.140 4.500 4.640 0.000 0.000 0.196 61 D C 0.512 176.824 176.300 0.020 0.000 0.992 61 D CA 1.641 55.717 54.000 0.127 0.000 0.833 61 D CB -0.051 40.811 40.800 0.104 0.000 0.954 61 D HN 0.589 nan 8.370 nan 0.000 0.455 62 D N -0.625 119.730 120.400 -0.074 0.000 2.378 62 D HA -0.057 4.583 4.640 0.000 0.000 0.227 62 D C 0.232 176.084 176.300 -0.747 0.000 1.012 62 D CA 0.305 54.069 54.000 -0.395 0.000 0.905 62 D CB -0.077 40.401 40.800 -0.537 0.000 0.895 62 D HN 0.254 nan 8.370 nan 0.000 0.532 63 F N 0.436 120.299 119.950 -0.144 0.000 2.818 63 F HA 0.290 4.817 4.527 0.000 0.000 0.369 63 F C 0.419 176.080 175.800 -0.232 0.000 1.327 63 F CA -0.613 57.152 58.000 -0.392 0.000 1.211 63 F CB 0.506 39.163 39.000 -0.572 0.000 1.036 63 F HN -0.474 nan 8.300 nan 0.000 0.510 64 K N -0.192 120.203 120.400 -0.008 0.000 2.182 64 K HA 0.727 5.047 4.320 0.000 0.000 0.262 64 K C 0.739 177.312 176.600 -0.045 0.000 0.957 64 K CA 0.007 56.235 56.287 -0.098 0.000 0.842 64 K CB 1.926 34.405 32.500 -0.035 0.000 1.099 64 K HN 0.296 nan 8.250 nan 0.000 0.438 65 G N 2.010 110.729 108.800 -0.136 0.000 4.240 65 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 65 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 65 G C 0.737 175.546 174.900 -0.152 0.000 1.712 65 G CA -0.380 44.657 45.100 -0.106 0.000 1.374 65 G HN 0.572 nan 8.290 nan 0.000 0.631 66 R N 0.267 120.678 120.500 -0.149 0.000 2.307 66 R HA 0.303 4.643 4.340 0.000 0.000 0.199 66 R C -0.036 175.889 176.300 -0.626 0.000 1.000 66 R CA 0.451 56.316 56.100 -0.391 0.000 1.023 66 R CB -0.086 29.907 30.300 -0.511 0.000 0.908 66 R HN 0.292 nan 8.270 nan 0.000 0.473 67 F N 0.147 119.925 119.950 -0.287 0.000 2.469 67 F HA 0.552 5.080 4.527 0.000 0.000 0.332 67 F C 0.082 175.556 175.800 -0.544 0.000 1.103 67 F CA -1.146 56.642 58.000 -0.353 0.000 0.979 67 F CB 1.771 40.599 39.000 -0.286 0.000 1.137 67 F HN -0.202 nan 8.300 nan 0.000 0.463 68 A N 3.120 125.816 122.820 -0.207 0.000 2.408 68 A HA 0.781 5.101 4.320 0.000 0.000 0.295 68 A C -1.656 175.948 177.584 0.033 0.000 1.040 68 A CA -0.537 51.414 52.037 -0.143 0.000 0.707 68 A CB 0.550 19.492 19.000 -0.097 0.000 1.235 68 A HN 0.447 nan 8.150 nan 0.000 0.418 69 F N 1.661 121.718 119.950 0.179 0.000 2.399 69 F HA 0.762 5.289 4.527 0.000 0.000 0.334 69 F C 1.071 176.930 175.800 0.099 0.000 1.097 69 F CA -0.669 57.362 58.000 0.052 0.000 1.076 69 F CB 1.756 40.779 39.000 0.037 0.000 1.162 69 F HN 0.712 nan 8.300 nan 0.000 0.495 70 S N 1.981 117.901 115.700 0.367 0.000 2.688 70 S HA 0.901 5.371 4.470 0.000 0.000 0.275 70 S C -1.455 173.382 174.600 0.397 0.000 1.175 70 S CA -1.007 57.371 58.200 0.297 0.000 0.818 70 S CB 1.924 65.236 63.200 0.187 0.000 1.157 70 S HN 0.503 nan 8.310 nan 0.000 0.482 71 L N 0.357 121.782 121.223 0.338 0.000 2.371 71 L HA 0.650 4.991 4.340 0.000 0.000 0.262 71 L C -0.760 176.299 176.870 0.314 0.000 1.006 71 L CA -0.466 54.584 54.840 0.349 0.000 0.818 71 L CB 2.288 44.526 42.059 0.299 0.000 1.354 71 L HN 0.918 nan 8.230 nan 0.000 0.415 72 E N 0.355 120.719 120.200 0.274 0.000 2.593 72 E HA 0.233 4.583 4.350 0.000 0.000 0.232 72 E C -0.001 176.585 176.600 -0.024 0.000 1.026 72 E CA -0.103 56.386 56.400 0.147 0.000 0.772 72 E CB 1.384 31.205 29.700 0.201 0.000 1.310 72 E HN 0.603 nan 8.360 nan 0.000 0.413 73 S N 0.991 116.701 115.700 0.017 0.000 2.370 73 S HA -0.184 4.286 4.470 0.000 0.000 0.226 73 S C 1.850 176.354 174.600 -0.161 0.000 1.033 73 S CA 1.708 59.880 58.200 -0.047 0.000 1.011 73 S CB -0.058 63.217 63.200 0.125 0.000 0.852 73 S HN 0.673 nan 8.310 nan 0.000 0.457 74 S N 0.765 116.415 115.700 -0.082 0.000 2.547 74 S HA 0.169 4.639 4.470 0.000 0.000 0.235 74 S C 1.219 175.740 174.600 -0.132 0.000 0.980 74 S CA 0.694 58.844 58.200 -0.084 0.000 0.941 74 S CB -0.134 63.042 63.200 -0.040 0.000 0.763 74 S HN 0.478 nan 8.310 nan 0.000 0.532 75 A N 0.211 122.918 122.820 -0.187 0.000 2.508 75 A HA 0.661 4.981 4.320 0.000 0.000 0.257 75 A C 0.854 178.216 177.584 -0.370 0.000 1.226 75 A CA 0.087 52.005 52.037 -0.198 0.000 0.947 75 A CB -0.179 18.761 19.000 -0.100 0.000 1.079 75 A HN 0.553 nan 8.150 nan 0.000 0.531 76 S N 0.753 116.048 115.700 -0.675 0.000 3.477 76 S HA -0.134 4.336 4.470 0.000 0.000 0.371 76 S C 0.170 174.156 174.600 -1.024 0.000 0.965 76 S CA 1.194 58.560 58.200 -1.390 0.000 1.239 76 S CB -1.699 61.039 63.200 -0.771 0.000 0.918 76 S HN 0.766 nan 8.310 nan 0.000 0.498 77 T N 1.099 115.221 114.554 -0.719 0.000 2.876 77 T HA 0.764 5.114 4.350 0.000 0.000 0.289 77 T C -0.084 174.516 174.700 -0.167 0.000 1.014 77 T CA -0.046 61.843 62.100 -0.351 0.000 0.986 77 T CB 2.039 70.696 68.868 -0.352 0.000 1.021 77 T HN 0.553 nan 8.240 nan 0.000 0.458 78 A N 2.240 124.986 122.820 -0.123 0.000 2.355 78 A HA 0.882 5.202 4.320 0.000 0.000 0.324 78 A C -1.731 175.816 177.584 -0.061 0.000 1.117 78 A CA -0.725 51.370 52.037 0.096 0.000 0.785 78 A CB 0.918 20.089 19.000 0.285 0.000 1.254 78 A HN 0.800 nan 8.150 nan 0.000 0.453 79 Y N 0.074 120.592 120.300 0.364 0.000 2.536 79 Y HA 0.631 5.181 4.550 0.000 0.000 0.347 79 Y C -0.447 175.391 175.900 -0.104 0.000 1.000 79 Y CA -0.905 57.300 58.100 0.175 0.000 1.051 79 Y CB 2.217 40.721 38.460 0.073 0.000 1.259 79 Y HN 0.617 nan 8.280 nan 0.000 0.468 80 L N 2.403 123.425 121.223 -0.336 0.000 2.356 80 L HA 0.575 4.915 4.340 0.000 0.000 0.277 80 L C -0.833 175.878 176.870 -0.265 0.000 0.996 80 L CA -0.466 54.020 54.840 -0.589 0.000 0.822 80 L CB 1.564 42.804 42.059 -1.365 0.000 1.256 80 L HN 0.765 nan 8.230 nan 0.000 0.413 81 E N 4.320 124.422 120.200 -0.164 0.000 2.263 81 E HA 0.804 5.154 4.350 0.000 0.000 0.264 81 E C -1.788 174.677 176.600 -0.225 0.000 0.923 81 E CA -0.736 55.565 56.400 -0.165 0.000 0.802 81 E CB 1.701 31.326 29.700 -0.126 0.000 1.228 81 E HN 0.719 nan 8.360 nan 0.000 0.417 82 L N 1.929 123.099 121.223 -0.089 0.000 2.556 82 L HA 0.466 4.806 4.340 0.000 0.000 0.257 82 L C -1.075 175.783 176.870 -0.021 0.000 0.955 82 L CA -0.754 54.050 54.840 -0.059 0.000 0.850 82 L CB 2.260 44.300 42.059 -0.031 0.000 1.398 82 L HN 0.441 nan 8.230 nan 0.000 0.412 83 K N 0.758 121.164 120.400 0.010 0.000 2.340 83 K HA 0.447 4.767 4.320 0.000 0.000 0.244 83 K C 0.084 176.721 176.600 0.062 0.000 0.973 83 K CA -1.045 55.260 56.287 0.030 0.000 0.828 83 K CB 1.570 34.092 32.500 0.036 0.000 1.226 83 K HN 0.402 nan 8.250 nan 0.000 0.437 84 N N 1.992 120.727 118.700 0.058 0.000 2.132 84 N HA -0.223 4.517 4.740 0.000 0.000 0.191 84 N C 1.089 176.660 175.510 0.103 0.000 1.015 84 N CA 1.552 54.647 53.050 0.076 0.000 0.864 84 N CB 0.030 38.550 38.487 0.055 0.000 1.006 84 N HN 0.640 nan 8.380 nan 0.000 0.430 85 E N 0.385 120.646 120.200 0.101 0.000 2.511 85 E HA -0.079 4.271 4.350 0.000 0.000 0.196 85 E C 0.031 176.738 176.600 0.180 0.000 1.066 85 E CA 0.561 57.034 56.400 0.122 0.000 0.871 85 E CB -0.107 29.653 29.700 0.101 0.000 0.863 85 E HN 0.314 nan 8.360 nan 0.000 0.520 86 D N 1.683 122.203 120.400 0.201 0.000 2.363 86 D HA -0.025 4.615 4.640 0.000 0.000 0.220 86 D C 0.036 176.524 176.300 0.314 0.000 0.994 86 D CA 0.460 54.645 54.000 0.308 0.000 0.890 86 D CB -0.072 40.879 40.800 0.251 0.000 0.906 86 D HN 0.039 nan 8.370 nan 0.000 0.530 87 T N 1.685 116.367 114.554 0.213 0.000 2.792 87 T HA 0.360 4.710 4.350 0.000 0.000 0.286 87 T C 0.275 175.056 174.700 0.135 0.000 0.970 87 T CA 0.173 62.383 62.100 0.184 0.000 1.187 87 T CB 0.389 69.353 68.868 0.160 0.000 0.915 87 T HN 0.186 nan 8.240 nan 0.000 0.529 88 A N 3.556 126.432 122.820 0.093 0.000 2.490 88 A HA 0.637 4.957 4.320 0.000 0.000 0.292 88 A C -0.408 177.070 177.584 -0.177 0.000 1.047 88 A CA -1.047 50.935 52.037 -0.091 0.000 0.632 88 A CB 0.806 19.644 19.000 -0.270 0.000 1.323 88 A HN 0.527 nan 8.150 nan 0.000 0.448 89 T N 0.980 115.361 114.554 -0.288 0.000 2.829 89 T HA 0.634 4.984 4.350 0.000 0.000 0.282 89 T C -1.323 173.007 174.700 -0.617 0.000 0.990 89 T CA 0.336 62.230 62.100 -0.344 0.000 1.028 89 T CB 0.333 68.996 68.868 -0.342 0.000 0.951 89 T HN 0.357 nan 8.240 nan 0.000 0.460 90 Y N 1.556 121.702 120.300 -0.256 0.000 2.364 90 Y HA 0.583 5.133 4.550 0.000 0.000 0.340 90 Y C -0.522 175.254 175.900 -0.207 0.000 0.975 90 Y CA -1.227 56.812 58.100 -0.100 0.000 1.089 90 Y CB 1.106 39.626 38.460 0.101 0.000 1.192 90 Y HN 0.531 nan 8.280 nan 0.000 0.454 91 F N 2.421 122.533 119.950 0.269 0.000 2.458 91 F HA 0.525 5.052 4.527 0.000 0.000 0.336 91 F C 0.217 175.914 175.800 -0.171 0.000 1.114 91 F CA -1.320 56.727 58.000 0.079 0.000 0.987 91 F CB 0.958 39.976 39.000 0.031 0.000 1.130 91 F HN 0.541 nan 8.300 nan 0.000 0.458 92 c N 1.501 119.935 118.600 -0.278 0.000 2.398 92 c HA 0.982 5.552 4.570 0.000 0.000 0.364 92 c C -0.004 173.741 174.090 -0.575 0.000 1.219 92 c CA -0.586 55.194 56.329 -0.915 0.000 2.312 92 c CB 0.212 41.949 42.510 -1.290 0.000 2.428 92 c HN 1.094 nan 8.230 nan 0.000 0.564 93 A N 2.403 124.837 122.820 -0.643 0.000 2.594 93 A HA 0.705 5.025 4.320 0.000 0.000 0.295 93 A C -0.791 176.583 177.584 -0.350 0.000 1.071 93 A CA -0.678 51.020 52.037 -0.564 0.000 0.685 93 A CB 0.795 19.129 19.000 -1.111 0.000 1.285 93 A HN 1.002 nan 8.150 nan 0.000 0.405 94 L N 2.909 123.967 121.223 -0.275 0.000 2.598 94 L HA 0.494 4.834 4.340 0.000 0.000 0.241 94 L C 1.173 177.808 176.870 -0.391 0.000 1.244 94 L CA 0.546 55.235 54.840 -0.252 0.000 1.198 94 L CB -0.961 40.894 42.059 -0.341 0.000 1.448 94 L HN 1.402 nan 8.230 nan 0.000 0.406 95 G N 0.500 109.005 108.800 -0.491 0.000 2.553 95 G HA2 -0.248 3.712 3.960 0.000 0.000 0.242 95 G HA3 -0.248 3.712 3.960 0.000 0.000 0.242 95 G C -0.239 174.414 174.900 -0.412 0.000 1.277 95 G CA -0.034 44.605 45.100 -0.768 0.000 0.910 95 G HN 0.493 nan 8.290 nan 0.000 0.576 102 H N -0.250 118.731 119.070 -0.149 0.000 2.638 102 H HA 0.418 4.974 4.556 0.000 0.000 0.317 102 H C -1.381 174.027 175.328 0.134 0.000 1.006 102 H CA -0.509 55.515 56.048 -0.041 0.000 1.222 102 H CB 0.474 30.114 29.762 -0.204 0.000 1.419 102 H HN 0.113 nan 8.280 nan 0.000 0.489 103 W N 1.418 122.673 121.300 -0.074 0.000 2.578 103 W HA 0.491 5.151 4.660 0.000 0.000 0.346 103 W C 0.907 177.428 176.519 0.004 0.000 1.075 103 W CA -0.645 56.659 57.345 -0.068 0.000 1.233 103 W CB 1.026 30.400 29.460 -0.143 0.000 1.358 103 W HN 0.617 nan 8.180 nan 0.000 0.574 104 G N 0.840 109.791 108.800 0.251 0.000 2.580 104 G HA2 0.335 4.295 3.960 0.000 0.000 0.278 104 G HA3 0.335 4.295 3.960 0.000 0.000 0.278 104 G C 0.337 175.460 174.900 0.371 0.000 1.212 104 G CA -0.683 44.553 45.100 0.227 0.000 0.939 104 G HN 0.586 nan 8.290 nan 0.000 0.513 105 L N 0.508 121.899 121.223 0.280 0.000 2.376 105 L HA 0.210 4.550 4.340 0.000 0.000 0.219 105 L C 1.516 178.615 176.870 0.382 0.000 1.133 105 L CA 0.997 56.018 54.840 0.301 0.000 0.816 105 L CB -0.947 41.217 42.059 0.174 0.000 0.933 105 L HN 0.955 nan 8.230 nan 0.000 0.449 106 G N -0.331 108.636 108.800 0.278 0.000 2.675 106 G HA2 -0.152 3.808 3.960 0.000 0.000 0.686 106 G HA3 -0.152 3.808 3.960 0.000 0.000 0.686 106 G C -0.519 174.355 174.900 -0.044 0.000 1.215 106 G CA -0.817 44.210 45.100 -0.122 0.000 0.777 106 G HN -0.083 nan 8.290 nan 0.000 0.638 107 T N 1.811 116.333 114.554 -0.052 0.000 2.812 107 T HA 0.662 5.012 4.350 0.000 0.000 0.282 107 T C 0.349 175.083 174.700 0.057 0.000 0.990 107 T CA -0.083 62.049 62.100 0.053 0.000 0.960 107 T CB 1.516 70.466 68.868 0.136 0.000 0.948 107 T HN 0.763 nan 8.240 nan 0.000 0.438 108 T N 4.002 118.583 114.554 0.044 0.000 2.817 108 T HA 0.496 4.846 4.350 0.000 0.000 0.293 108 T C -0.523 174.241 174.700 0.106 0.000 0.964 108 T CA -0.453 61.678 62.100 0.051 0.000 1.085 108 T CB 0.465 69.346 68.868 0.022 0.000 0.921 108 T HN 0.301 nan 8.240 nan 0.000 0.502 109 L N 3.877 125.195 121.223 0.159 0.000 2.356 109 L HA 0.598 4.939 4.340 0.000 0.000 0.277 109 L C -0.497 176.466 176.870 0.155 0.000 0.996 109 L CA -0.113 54.834 54.840 0.177 0.000 0.822 109 L CB 1.803 44.033 42.059 0.285 0.000 1.256 109 L HN 0.564 nan 8.230 nan 0.000 0.413 110 T N 4.627 119.258 114.554 0.130 0.000 2.792 110 T HA 0.626 4.976 4.350 0.000 0.000 0.280 110 T C -0.738 174.069 174.700 0.178 0.000 0.990 110 T CA -0.396 61.797 62.100 0.156 0.000 0.960 110 T CB 1.460 70.406 68.868 0.129 0.000 0.939 110 T HN 0.353 nan 8.240 nan 0.000 0.439 111 V N 3.074 123.098 119.914 0.184 0.000 2.384 111 V HA 0.788 4.908 4.120 0.000 0.000 0.287 111 V C -0.048 176.144 176.094 0.165 0.000 1.020 111 V CA -0.405 61.987 62.300 0.155 0.000 0.850 111 V CB 1.465 33.357 31.823 0.115 0.000 0.987 111 V HN 0.926 nan 8.190 nan 0.000 0.436 112 S N 2.402 118.198 115.700 0.160 0.000 2.547 112 S HA 0.371 4.841 4.470 0.000 0.000 0.270 112 S C 0.702 175.297 174.600 -0.008 0.000 1.150 112 S CA 0.129 58.382 58.200 0.088 0.000 0.850 112 S CB 2.154 65.464 63.200 0.183 0.000 1.118 112 S HN 0.899 nan 8.310 nan 0.000 0.461 113 S N 1.953 117.599 115.700 -0.090 0.000 2.558 113 S HA 0.405 4.875 4.470 0.000 0.000 0.217 113 S C 0.897 175.378 174.600 -0.198 0.000 0.975 113 S CA 0.231 58.370 58.200 -0.103 0.000 0.912 113 S CB -0.282 62.869 63.200 -0.081 0.000 0.776 113 S HN 1.088 nan 8.310 nan 0.000 0.526 114 A N 1.548 124.115 122.820 -0.422 0.000 2.425 114 A HA 0.589 4.909 4.320 0.000 0.000 0.242 114 A C 0.390 177.682 177.584 -0.486 0.000 1.077 114 A CA -0.259 51.367 52.037 -0.685 0.000 0.781 114 A CB 0.211 18.327 19.000 -1.474 0.000 1.020 114 A HN 0.358 nan 8.150 nan 0.000 0.494 115 S N -0.095 115.464 115.700 -0.235 0.000 2.537 115 S HA 0.475 4.945 4.470 0.000 0.000 0.301 115 S C 0.135 174.902 174.600 0.279 0.000 1.092 115 S CA -0.464 57.770 58.200 0.056 0.000 1.048 115 S CB 1.337 64.562 63.200 0.042 0.000 1.053 115 S HN 0.783 nan 8.310 nan 0.000 0.501 116 T N 3.487 118.274 114.554 0.390 0.000 2.891 116 T HA 0.057 4.407 4.350 0.000 0.000 0.296 116 T C -0.006 174.879 174.700 0.308 0.000 1.025 116 T CA 0.837 63.177 62.100 0.400 0.000 1.149 116 T CB -0.233 68.777 68.868 0.237 0.000 1.007 116 T HN 0.463 nan 8.240 nan 0.000 0.528 117 K N 1.726 122.345 120.400 0.364 0.000 2.550 117 K HA 0.497 4.817 4.320 0.000 0.000 0.252 117 K C -0.086 176.657 176.600 0.238 0.000 0.943 117 K CA -0.713 55.725 56.287 0.252 0.000 0.806 117 K CB 1.605 34.219 32.500 0.190 0.000 1.289 117 K HN 0.720 nan 8.250 nan 0.000 0.435 118 G N 3.847 112.754 108.800 0.178 0.000 2.467 118 G HA2 0.353 4.313 3.960 0.000 0.000 0.257 118 G HA3 0.353 4.313 3.960 0.000 0.000 0.257 118 G C -2.368 172.538 174.900 0.010 0.000 1.227 118 G CA -0.969 44.197 45.100 0.108 0.000 0.835 118 G HN 0.403 nan 8.290 nan 0.000 0.556 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.337 176.903 177.300 -0.100 0.000 1.246 119 P CA -0.355 62.719 63.100 -0.043 0.000 0.795 119 P CB 1.189 32.792 31.700 -0.162 0.000 1.006 120 S N -0.095 115.513 115.700 -0.154 0.000 2.489 120 S HA 0.377 4.847 4.470 0.000 0.000 0.291 120 S C -0.176 174.034 174.600 -0.651 0.000 1.151 120 S CA -0.635 57.322 58.200 -0.404 0.000 1.082 120 S CB 0.818 63.747 63.200 -0.452 0.000 1.019 120 S HN 0.182 nan 8.310 nan 0.000 0.492 121 V N 4.545 124.073 119.914 -0.643 0.000 2.347 121 V HA 0.493 4.613 4.120 0.000 0.000 0.280 121 V C -1.041 174.742 176.094 -0.517 0.000 1.021 121 V CA -0.497 61.517 62.300 -0.476 0.000 0.847 121 V CB -0.051 31.620 31.823 -0.253 0.000 0.990 121 V HN 0.693 nan 8.190 nan 0.000 0.444 122 F N 6.196 126.166 119.950 0.032 0.000 2.508 122 F HA 0.659 5.186 4.527 0.000 0.000 0.325 122 F C -2.182 173.654 175.800 0.059 0.000 1.090 122 F CA -3.089 54.937 58.000 0.042 0.000 0.945 122 F CB 1.842 40.870 39.000 0.046 0.000 1.156 122 F HN 0.271 nan 8.300 nan 0.000 0.463 123 P HA 0.277 nan 4.420 nan 0.000 0.285 123 P C -0.964 176.449 177.300 0.188 0.000 1.259 123 P CA -0.211 63.008 63.100 0.199 0.000 0.794 123 P CB 1.250 33.049 31.700 0.165 0.000 0.940 124 L N 2.533 123.870 121.223 0.190 0.000 2.314 124 L HA 0.475 4.815 4.340 0.000 0.000 0.275 124 L C 0.850 177.793 176.870 0.122 0.000 1.068 124 L CA -0.803 54.125 54.840 0.146 0.000 0.894 124 L CB 0.660 42.813 42.059 0.156 0.000 1.275 124 L HN 0.355 nan 8.230 nan 0.000 0.432 125 A N 5.371 128.250 122.820 0.098 0.000 2.401 125 A HA 0.638 4.958 4.320 0.000 0.000 0.259 125 A C -1.846 175.770 177.584 0.053 0.000 1.103 125 A CA -0.959 51.128 52.037 0.083 0.000 0.789 125 A CB -0.176 18.870 19.000 0.075 0.000 1.035 125 A HN 0.451 nan 8.150 nan 0.000 0.491 137 T N -1.414 113.132 114.554 -0.014 0.000 2.863 137 T HA 0.846 5.196 4.350 0.000 0.000 0.285 137 T C -0.194 174.486 174.700 -0.033 0.000 1.009 137 T CA -0.045 62.039 62.100 -0.027 0.000 0.989 137 T CB 2.610 71.461 68.868 -0.029 0.000 1.004 137 T HN 1.130 nan 8.240 nan 0.000 0.455 138 A N 1.786 124.573 122.820 -0.054 0.000 2.380 138 A HA 0.964 5.284 4.320 0.000 0.000 0.315 138 A C -0.067 177.457 177.584 -0.099 0.000 1.101 138 A CA -0.910 51.091 52.037 -0.060 0.000 0.771 138 A CB 1.269 20.238 19.000 -0.051 0.000 1.287 138 A HN 1.512 nan 8.150 nan 0.000 0.436 139 A N 0.668 123.441 122.820 -0.079 0.000 2.325 139 A HA 0.837 5.157 4.320 0.000 0.000 0.333 139 A C -0.558 176.965 177.584 -0.101 0.000 1.155 139 A CA -0.385 51.592 52.037 -0.100 0.000 0.814 139 A CB 0.475 19.453 19.000 -0.038 0.000 1.206 139 A HN 1.965 nan 8.150 nan 0.000 0.482 140 L N -0.977 120.152 121.223 -0.157 0.000 2.502 140 L HA 1.078 5.418 4.340 0.000 0.000 0.253 140 L C 0.008 176.845 176.870 -0.056 0.000 1.070 140 L CA -0.030 54.759 54.840 -0.085 0.000 0.871 140 L CB 1.342 43.335 42.059 -0.110 0.000 1.487 140 L HN 1.369 nan 8.230 nan 0.000 0.408 141 G N -1.535 107.367 108.800 0.170 0.000 2.427 141 G HA2 0.549 4.509 3.960 0.000 0.000 0.306 141 G HA3 0.549 4.509 3.960 0.000 0.000 0.306 141 G C -2.067 173.137 174.900 0.506 0.000 1.280 141 G CA -0.299 45.061 45.100 0.434 0.000 0.837 141 G HN 0.798 nan 8.290 nan 0.000 0.482 142 c N -0.388 118.485 118.600 0.454 0.000 2.482 142 c HA 0.714 5.284 4.570 0.000 0.000 0.317 142 c C -0.607 173.606 174.090 0.204 0.000 1.197 142 c CA -0.554 55.912 56.329 0.228 0.000 1.432 142 c CB 0.695 43.209 42.510 0.006 0.000 2.062 142 c HN 0.790 nan 8.230 nan 0.000 0.471 143 L N 4.887 126.226 121.223 0.192 0.000 2.272 143 L HA 0.708 5.048 4.340 0.000 0.000 0.289 143 L C -0.622 176.335 176.870 0.144 0.000 1.032 143 L CA 0.173 55.140 54.840 0.212 0.000 0.810 143 L CB 1.211 43.445 42.059 0.291 0.000 1.205 143 L HN 0.494 nan 8.230 nan 0.000 0.422 144 V N 5.969 125.964 119.914 0.135 0.000 2.275 144 V HA 0.422 4.542 4.120 0.000 0.000 0.272 144 V C 0.124 176.344 176.094 0.210 0.000 1.028 144 V CA -0.632 61.711 62.300 0.070 0.000 0.810 144 V CB 0.620 32.448 31.823 0.007 0.000 1.043 144 V HN 0.707 nan 8.190 nan 0.000 0.453 145 K N 2.698 123.198 120.400 0.167 0.000 2.182 145 K HA 0.424 4.744 4.320 0.000 0.000 0.262 145 K C -0.727 176.000 176.600 0.213 0.000 0.957 145 K CA -0.527 55.900 56.287 0.233 0.000 0.842 145 K CB 1.007 33.698 32.500 0.318 0.000 1.099 145 K HN 0.630 nan 8.250 nan 0.000 0.438 146 D N 2.095 122.590 120.400 0.157 0.000 2.848 146 D HA -0.206 4.434 4.640 0.000 0.000 0.245 146 D C -1.237 175.140 176.300 0.128 0.000 1.122 146 D CA 1.150 55.201 54.000 0.086 0.000 0.769 146 D CB -1.379 39.479 40.800 0.095 0.000 1.025 146 D HN 0.495 nan 8.370 nan 0.000 0.423 147 Y N -1.426 118.903 120.300 0.049 0.000 2.633 147 Y HA 0.833 5.383 4.550 0.000 0.000 0.339 147 Y C -0.898 175.142 175.900 0.233 0.000 1.045 147 Y CA -1.716 56.368 58.100 -0.027 0.000 1.098 147 Y CB 1.648 39.879 38.460 -0.381 0.000 1.296 147 Y HN -0.014 nan 8.280 nan 0.000 0.494 148 F N 2.514 122.593 119.950 0.215 0.000 2.672 148 F HA 0.646 5.173 4.527 0.000 0.000 0.311 148 F C -3.096 172.960 175.800 0.426 0.000 1.113 148 F CA -2.019 56.167 58.000 0.310 0.000 0.996 148 F CB 2.227 41.332 39.000 0.174 0.000 1.286 148 F HN 0.448 nan 8.300 nan 0.000 0.441 149 P HA 0.242 nan 4.420 nan 0.000 0.306 149 P C -1.054 176.206 177.300 -0.066 0.000 1.309 149 P CA -0.225 62.381 63.100 -0.824 0.000 0.759 149 P CB 1.012 32.156 31.700 -0.927 0.000 1.314 150 E N 0.099 120.143 120.200 -0.260 0.000 2.392 150 E HA 0.222 4.572 4.350 0.000 0.000 0.259 150 E C -1.778 174.788 176.600 -0.057 0.000 1.108 150 E CA -1.003 55.325 56.400 -0.120 0.000 0.916 150 E CB -0.345 29.150 29.700 -0.342 0.000 0.989 150 E HN 0.451 nan 8.360 nan 0.000 0.432 151 P HA 0.334 nan 4.420 nan 0.000 0.291 151 P C -1.054 176.278 177.300 0.052 0.000 1.304 151 P CA -0.649 62.468 63.100 0.029 0.000 0.929 151 P CB 1.197 32.889 31.700 -0.014 0.000 1.317 152 V N 0.129 120.012 119.914 -0.051 0.000 2.630 152 V HA 0.562 4.682 4.120 0.000 0.000 0.305 152 V C 0.414 176.452 176.094 -0.093 0.000 1.046 152 V CA -0.365 61.836 62.300 -0.166 0.000 0.934 152 V CB 1.634 33.165 31.823 -0.486 0.000 1.003 152 V HN 0.824 nan 8.190 nan 0.000 0.451 153 T N 1.042 115.543 114.554 -0.088 0.000 2.823 153 T HA 0.838 5.188 4.350 0.000 0.000 0.279 153 T C -0.556 174.089 174.700 -0.092 0.000 0.998 153 T CA -0.580 61.480 62.100 -0.067 0.000 0.994 153 T CB 1.644 70.481 68.868 -0.052 0.000 0.960 153 T HN 0.348 nan 8.240 nan 0.000 0.448 163 S N -0.721 115.006 115.700 0.044 0.000 3.270 163 S HA -0.174 4.296 4.470 0.000 0.000 0.293 163 S C 1.259 175.876 174.600 0.030 0.000 1.278 163 S CA 1.985 60.197 58.200 0.019 0.000 1.038 163 S CB -1.318 61.890 63.200 0.013 0.000 1.218 163 S HN 1.207 nan 8.310 nan 0.000 0.659 164 G N -0.441 108.394 108.800 0.059 0.000 2.195 164 G HA2 -0.048 3.912 3.960 0.000 0.000 0.224 164 G HA3 -0.048 3.912 3.960 0.000 0.000 0.224 164 G C 0.791 175.729 174.900 0.063 0.000 0.990 164 G CA 0.869 46.004 45.100 0.059 0.000 0.639 164 G HN 1.644 nan 8.290 nan 0.000 0.514 165 A N -0.758 122.103 122.820 0.068 0.000 2.066 165 A HA 0.553 4.873 4.320 0.000 0.000 0.218 165 A C 1.225 178.851 177.584 0.071 0.000 1.157 165 A CA 1.610 53.681 52.037 0.057 0.000 0.670 165 A CB 0.034 19.063 19.000 0.048 0.000 0.804 165 A HN 1.254 nan 8.150 nan 0.000 0.453 166 L N 1.312 122.603 121.223 0.113 0.000 2.272 166 L HA 0.417 4.757 4.340 0.000 0.000 0.284 166 L C 0.982 177.901 176.870 0.083 0.000 1.045 166 L CA 0.852 55.758 54.840 0.111 0.000 0.842 166 L CB 0.972 43.144 42.059 0.187 0.000 1.224 166 L HN 0.300 nan 8.230 nan 0.000 0.430 167 T N -1.134 113.434 114.554 0.024 0.000 3.019 167 T HA 0.141 4.491 4.350 0.000 0.000 0.247 167 T C 0.788 175.447 174.700 -0.068 0.000 0.992 167 T CA 0.488 62.586 62.100 -0.005 0.000 1.036 167 T CB -0.160 68.709 68.868 0.002 0.000 1.063 167 T HN 0.552 nan 8.240 nan 0.000 0.476 168 S N 1.252 116.912 115.700 -0.067 0.000 2.531 168 S HA 0.532 5.002 4.470 0.000 0.000 0.279 168 S C 0.902 175.408 174.600 -0.157 0.000 1.305 168 S CA 0.323 58.466 58.200 -0.096 0.000 1.058 168 S CB -0.455 62.709 63.200 -0.059 0.000 0.899 168 S HN 1.682 nan 8.310 nan 0.000 0.493 172 H N 2.236 121.211 119.070 -0.158 0.000 2.646 172 H HA 0.516 5.072 4.556 0.000 0.000 0.328 172 H C -0.480 174.666 175.328 -0.304 0.000 0.998 172 H CA -0.402 55.467 56.048 -0.299 0.000 1.225 172 H CB 2.203 31.680 29.762 -0.474 0.000 1.457 172 H HN 0.544 nan 8.280 nan 0.000 0.505 173 T N 5.147 119.628 114.554 -0.122 0.000 2.753 173 T HA 0.251 4.601 4.350 0.000 0.000 0.297 173 T C 0.352 174.983 174.700 -0.115 0.000 0.981 173 T CA -0.515 61.568 62.100 -0.028 0.000 0.956 173 T CB -0.127 68.780 68.868 0.064 0.000 0.936 173 T HN 0.184 nan 8.240 nan 0.000 0.463 174 F N 4.008 124.042 119.950 0.140 0.000 2.429 174 F HA 0.322 4.849 4.527 0.000 0.000 0.348 174 F C -1.566 174.299 175.800 0.108 0.000 1.109 174 F CA -2.286 55.781 58.000 0.112 0.000 1.232 174 F CB -0.129 38.933 39.000 0.102 0.000 1.157 174 F HN 0.344 nan 8.300 nan 0.000 0.564 175 P HA 0.034 nan 4.420 nan 0.000 0.264 175 P C -0.705 176.728 177.300 0.223 0.000 1.179 175 P CA -0.066 63.150 63.100 0.193 0.000 0.763 175 P CB 0.344 32.143 31.700 0.165 0.000 0.806 176 A N 2.942 125.883 122.820 0.202 0.000 2.425 176 A HA 0.430 4.750 4.320 0.000 0.000 0.242 176 A C 0.191 177.917 177.584 0.236 0.000 1.077 176 A CA -0.197 51.985 52.037 0.241 0.000 0.781 176 A CB -0.061 19.085 19.000 0.244 0.000 1.020 176 A HN 0.472 nan 8.150 nan 0.000 0.494 177 V N 0.163 120.209 119.914 0.220 0.000 2.628 177 V HA 0.692 4.812 4.120 0.000 0.000 0.306 177 V C -0.349 175.822 176.094 0.129 0.000 1.045 177 V CA -1.048 61.351 62.300 0.164 0.000 0.905 177 V CB 1.340 33.217 31.823 0.090 0.000 0.997 177 V HN 0.875 nan 8.190 nan 0.000 0.436 178 L N 4.016 125.264 121.223 0.041 0.000 2.278 178 L HA 0.485 4.825 4.340 0.000 0.000 0.287 178 L C 0.380 177.165 176.870 -0.142 0.000 1.072 178 L CA 0.553 55.272 54.840 -0.203 0.000 0.819 178 L CB 0.616 42.550 42.059 -0.209 0.000 1.176 178 L HN 0.913 nan 8.230 nan 0.000 0.435 179 Q N 2.220 121.918 119.800 -0.169 0.000 2.407 179 Q HA 0.368 4.708 4.340 0.000 0.000 0.214 179 Q C 0.452 176.382 176.000 -0.116 0.000 1.043 179 Q CA -0.590 55.148 55.803 -0.107 0.000 0.983 179 Q CB 0.694 29.381 28.738 -0.085 0.000 1.211 179 Q HN 0.766 nan 8.270 nan 0.000 0.564 183 G N 1.708 110.392 108.800 -0.193 0.000 2.195 183 G HA2 -0.196 3.765 3.960 0.000 0.000 0.246 183 G HA3 -0.196 3.765 3.960 0.000 0.000 0.246 183 G C -0.065 174.627 174.900 -0.347 0.000 0.984 183 G CA 0.244 45.178 45.100 -0.276 0.000 0.633 183 G HN 0.746 nan 8.290 nan 0.000 0.525 184 L N 0.014 121.082 121.223 -0.259 0.000 2.399 184 L HA 0.662 5.002 4.340 0.000 0.000 0.266 184 L C 0.830 177.497 176.870 -0.339 0.000 1.114 184 L CA -1.317 53.404 54.840 -0.200 0.000 0.804 184 L CB 0.517 42.522 42.059 -0.089 0.000 1.146 184 L HN 0.082 nan 8.230 nan 0.000 0.451 185 Y N 0.028 120.137 120.300 -0.319 0.000 2.392 185 Y HA 0.458 5.008 4.550 0.000 0.000 0.323 185 Y C 0.566 176.171 175.900 -0.493 0.000 1.291 185 Y CA -0.066 57.749 58.100 -0.475 0.000 1.345 185 Y CB 1.683 39.697 38.460 -0.744 0.000 1.320 185 Y HN 0.490 nan 8.280 nan 0.000 0.518 186 S N 1.274 116.968 115.700 -0.010 0.000 2.533 186 S HA 0.756 5.226 4.470 0.000 0.000 0.271 186 S C -2.017 172.741 174.600 0.263 0.000 1.143 186 S CA -0.654 57.642 58.200 0.161 0.000 0.891 186 S CB 0.632 63.898 63.200 0.110 0.000 1.105 186 S HN 0.601 nan 8.310 nan 0.000 0.468 187 L N 1.368 122.788 121.223 0.328 0.000 2.568 187 L HA 1.004 5.344 4.340 0.000 0.000 0.257 187 L C -0.683 176.339 176.870 0.253 0.000 1.024 187 L CA -0.545 54.465 54.840 0.284 0.000 0.854 187 L CB 1.459 43.705 42.059 0.312 0.000 1.460 187 L HN 0.619 nan 8.230 nan 0.000 0.409 188 S N -0.122 115.750 115.700 0.287 0.000 2.599 188 S HA 0.902 5.372 4.470 0.000 0.000 0.294 188 S C -0.609 174.245 174.600 0.423 0.000 1.094 188 S CA -0.333 58.050 58.200 0.305 0.000 0.931 188 S CB 1.589 64.938 63.200 0.248 0.000 1.093 188 S HN 1.161 nan 8.310 nan 0.000 0.488 189 S N 0.596 116.530 115.700 0.390 0.000 2.532 189 S HA 0.745 5.215 4.470 0.000 0.000 0.299 189 S C -0.658 174.253 174.600 0.518 0.000 1.105 189 S CA -0.446 58.017 58.200 0.438 0.000 1.018 189 S CB 0.659 64.113 63.200 0.423 0.000 1.021 189 S HN 1.613 nan 8.310 nan 0.000 0.483 190 V N 2.198 122.315 119.914 0.339 0.000 3.001 190 V HA 1.013 5.133 4.120 0.000 0.000 0.314 190 V C -0.652 175.303 176.094 -0.231 0.000 1.099 190 V CA -0.724 61.649 62.300 0.122 0.000 0.989 190 V CB 1.448 33.397 31.823 0.209 0.000 1.040 190 V HN 0.785 nan 8.190 nan 0.000 0.434 191 V N 1.869 121.488 119.914 -0.491 0.000 3.012 191 V HA 0.818 4.938 4.120 0.000 0.000 0.307 191 V C -0.208 175.636 176.094 -0.418 0.000 1.166 191 V CA 0.465 62.422 62.300 -0.572 0.000 0.974 191 V CB 2.728 33.968 31.823 -0.970 0.000 1.040 191 V HN 1.456 nan 8.190 nan 0.000 0.428 192 T N 3.408 117.783 114.554 -0.299 0.000 2.794 192 T HA 0.810 5.160 4.350 0.000 0.000 0.280 192 T C -0.424 174.137 174.700 -0.233 0.000 0.987 192 T CA -0.272 61.696 62.100 -0.220 0.000 0.993 192 T CB 1.252 70.053 68.868 -0.111 0.000 0.939 192 T HN 1.537 nan 8.240 nan 0.000 0.449 193 V N -0.724 119.053 119.914 -0.228 0.000 3.130 193 V HA 0.824 4.945 4.120 0.000 0.000 0.310 193 V C -3.212 172.830 176.094 -0.086 0.000 1.158 193 V CA -3.389 58.806 62.300 -0.176 0.000 1.029 193 V CB 1.566 33.203 31.823 -0.310 0.000 1.057 193 V HN 0.619 nan 8.190 nan 0.000 0.436 194 P HA 0.284 nan 4.420 nan 0.000 0.267 194 P C 0.743 178.049 177.300 0.011 0.000 1.205 194 P CA 0.260 63.359 63.100 -0.001 0.000 0.765 194 P CB 0.990 32.702 31.700 0.020 0.000 0.828 195 S N 1.654 117.356 115.700 0.003 0.000 2.419 195 S HA -0.160 4.310 4.470 0.000 0.000 0.235 195 S C 1.801 176.419 174.600 0.030 0.000 1.019 195 S CA 1.779 59.986 58.200 0.012 0.000 0.982 195 S CB -0.746 62.457 63.200 0.006 0.000 0.789 195 S HN 0.678 nan 8.310 nan 0.000 0.490 196 S N 1.698 117.415 115.700 0.029 0.000 2.474 196 S HA -0.047 4.423 4.470 0.000 0.000 0.235 196 S C 1.742 176.369 174.600 0.045 0.000 0.997 196 S CA 0.983 59.202 58.200 0.031 0.000 0.949 196 S CB -0.432 62.781 63.200 0.022 0.000 0.766 196 S HN 0.585 nan 8.310 nan 0.000 0.517 197 S N 1.205 116.946 115.700 0.069 0.000 2.524 197 S HA 0.248 4.718 4.470 0.000 0.000 0.216 197 S C 1.637 176.320 174.600 0.139 0.000 0.987 197 S CA -0.139 58.120 58.200 0.099 0.000 0.909 197 S CB -0.716 62.573 63.200 0.149 0.000 0.781 197 S HN 0.519 nan 8.310 nan 0.000 0.521 198 L N 1.113 122.418 121.223 0.136 0.000 2.187 198 L HA 0.025 4.365 4.340 0.000 0.000 0.213 198 L C 2.758 179.689 176.870 0.102 0.000 1.100 198 L CA 1.297 56.230 54.840 0.156 0.000 0.765 198 L CB -0.833 41.286 42.059 0.101 0.000 0.904 198 L HN 0.566 nan 8.230 nan 0.000 0.437 199 G N -1.034 107.804 108.800 0.063 0.000 2.551 199 G HA2 -0.041 3.919 3.960 0.000 0.000 0.216 199 G HA3 -0.041 3.919 3.960 0.000 0.000 0.216 199 G C 0.811 175.723 174.900 0.020 0.000 1.137 199 G CA 0.722 45.845 45.100 0.039 0.000 0.798 199 G HN 0.408 nan 8.290 nan 0.000 0.536 206 Y N 2.589 122.962 120.300 0.121 0.000 2.328 206 Y HA 0.668 5.218 4.550 0.000 0.000 0.333 206 Y C -0.066 175.990 175.900 0.260 0.000 0.958 206 Y CA -1.320 56.909 58.100 0.216 0.000 1.167 206 Y CB 1.065 39.657 38.460 0.220 0.000 1.151 206 Y HN 0.408 nan 8.280 nan 0.000 0.470 207 I N 3.695 124.483 120.570 0.363 0.000 2.406 207 I HA 0.299 4.469 4.170 0.000 0.000 0.290 207 I C -0.104 175.984 176.117 -0.049 0.000 0.999 207 I CA -1.139 60.245 61.300 0.139 0.000 1.124 207 I CB 1.128 39.157 38.000 0.049 0.000 1.289 207 I HN 0.704 nan 8.210 nan 0.000 0.441 208 c N 4.368 122.695 118.600 -0.453 0.000 2.330 208 c HA 0.648 5.218 4.570 0.000 0.000 0.344 208 c C -0.084 173.711 174.090 -0.492 0.000 1.273 208 c CA -0.762 54.974 56.329 -0.989 0.000 1.879 208 c CB -0.563 40.991 42.510 -1.593 0.000 2.376 208 c HN 0.808 nan 8.230 nan 0.000 0.534 209 N N 2.255 120.709 118.700 -0.410 0.000 2.437 209 N HA 0.579 5.319 4.740 0.000 0.000 0.259 209 N C -1.016 174.355 175.510 -0.232 0.000 0.983 209 N CA -0.479 52.428 53.050 -0.237 0.000 0.937 209 N CB 1.739 40.135 38.487 -0.151 0.000 1.122 209 N HN 0.641 nan 8.380 nan 0.000 0.499 210 V N 2.124 121.923 119.914 -0.193 0.000 2.448 210 V HA 0.422 4.542 4.120 0.000 0.000 0.295 210 V C -0.454 175.564 176.094 -0.126 0.000 1.025 210 V CA -0.759 61.435 62.300 -0.176 0.000 0.859 210 V CB 1.431 33.139 31.823 -0.192 0.000 0.988 210 V HN 0.675 nan 8.190 nan 0.000 0.431 211 N N 2.626 121.260 118.700 -0.110 0.000 2.399 211 N HA 0.303 5.043 4.740 0.000 0.000 0.280 211 N C -1.042 174.442 175.510 -0.042 0.000 1.008 211 N CA -0.428 52.579 53.050 -0.072 0.000 0.894 211 N CB 1.102 39.547 38.487 -0.069 0.000 1.273 211 N HN 0.829 nan 8.380 nan 0.000 0.486 212 H N 3.932 122.918 119.070 -0.141 0.000 2.736 212 H HA 0.242 4.798 4.556 0.000 0.000 0.271 212 H C 0.232 175.513 175.328 -0.079 0.000 1.184 212 H CA -0.266 55.698 56.048 -0.141 0.000 1.378 212 H CB 0.857 30.517 29.762 -0.169 0.000 1.428 212 H HN 0.555 nan 8.280 nan 0.000 0.500 213 K N 3.157 123.377 120.400 -0.300 0.000 2.057 213 K HA -0.057 4.263 4.320 0.000 0.000 0.207 213 K C -1.026 175.404 176.600 -0.282 0.000 1.049 213 K CA 1.034 57.184 56.287 -0.229 0.000 0.931 213 K CB -0.655 31.751 32.500 -0.156 0.000 0.714 213 K HN 0.433 nan 8.250 nan 0.000 0.440 214 P HA -0.202 nan 4.420 nan 0.000 0.216 214 P C 1.151 178.343 177.300 -0.180 0.000 1.154 214 P CA 1.767 64.677 63.100 -0.315 0.000 0.865 214 P CB -0.005 31.452 31.700 -0.405 0.000 0.789 215 S N -3.283 112.307 115.700 -0.185 0.000 2.556 215 S HA 0.101 4.571 4.470 0.000 0.000 0.216 215 S C 0.580 175.191 174.600 0.019 0.000 0.970 215 S CA -0.306 57.922 58.200 0.046 0.000 0.912 215 S CB -1.002 62.355 63.200 0.263 0.000 0.790 215 S HN 0.003 nan 8.310 nan 0.000 0.504 216 N N 1.622 120.295 118.700 -0.046 0.000 2.725 216 N HA -0.116 4.624 4.740 0.000 0.000 0.251 216 N C -1.127 174.382 175.510 -0.002 0.000 1.031 216 N CA 1.257 54.289 53.050 -0.030 0.000 0.720 216 N CB -1.828 36.647 38.487 -0.019 0.000 0.930 216 N HN 0.529 nan 8.380 nan 0.000 0.543 217 T N 1.121 115.687 114.554 0.020 0.000 2.756 217 T HA 0.358 4.708 4.350 0.000 0.000 0.290 217 T C 0.485 175.180 174.700 -0.007 0.000 0.985 217 T CA -0.444 61.671 62.100 0.025 0.000 0.955 217 T CB 1.628 70.536 68.868 0.067 0.000 0.930 217 T HN 0.006 nan 8.240 nan 0.000 0.451 218 K N 2.760 123.144 120.400 -0.026 0.000 2.450 218 K HA 0.634 4.954 4.320 0.000 0.000 0.257 218 K C -1.146 175.421 176.600 -0.056 0.000 0.953 218 K CA -0.707 55.553 56.287 -0.045 0.000 0.844 218 K CB 1.986 34.461 32.500 -0.042 0.000 1.103 218 K HN 0.303 nan 8.250 nan 0.000 0.429 219 V N 2.660 122.527 119.914 -0.079 0.000 2.540 219 V HA 0.265 4.385 4.120 0.000 0.000 0.302 219 V C -0.754 175.277 176.094 -0.105 0.000 1.035 219 V CA -0.990 61.256 62.300 -0.089 0.000 0.873 219 V CB 1.920 33.677 31.823 -0.111 0.000 0.992 219 V HN 0.673 nan 8.190 nan 0.000 0.428 220 D N 3.583 123.932 120.400 -0.086 0.000 2.303 220 D HA 0.469 5.109 4.640 0.000 0.000 0.236 220 D C -0.357 175.896 176.300 -0.079 0.000 1.068 220 D CA -0.478 53.468 54.000 -0.091 0.000 0.830 220 D CB 2.177 42.940 40.800 -0.062 0.000 1.109 220 D HN 0.416 nan 8.370 nan 0.000 0.496 221 K N 1.846 122.185 120.400 -0.102 0.000 2.358 221 K HA 0.266 4.586 4.320 0.000 0.000 0.260 221 K C -0.504 176.090 176.600 -0.011 0.000 0.956 221 K CA -0.670 55.582 56.287 -0.058 0.000 0.834 221 K CB 1.168 33.624 32.500 -0.074 0.000 1.102 221 K HN 0.142 nan 8.250 nan 0.000 0.431 222 R N 3.363 123.882 120.500 0.033 0.000 2.401 222 R HA 0.234 4.574 4.340 0.000 0.000 0.299 222 R C -0.932 175.443 176.300 0.125 0.000 1.064 222 R CA -0.245 55.904 56.100 0.082 0.000 1.000 222 R CB 0.495 30.834 30.300 0.064 0.000 0.973 222 R HN 0.402 nan 8.270 nan 0.000 0.438 223 V N 6.161 126.198 119.914 0.205 0.000 2.294 223 V HA 0.171 4.291 4.120 0.000 0.000 0.272 223 V C -0.078 176.142 176.094 0.210 0.000 1.027 223 V CA -0.501 61.935 62.300 0.226 0.000 0.823 223 V CB 1.011 33.033 31.823 0.333 0.000 1.030 223 V HN 0.802 nan 8.190 nan 0.000 0.457 224 E N 6.116 126.406 120.200 0.150 0.000 2.221 224 E HA 0.645 4.995 4.350 0.000 0.000 0.268 224 E C -2.853 173.809 176.600 0.103 0.000 0.933 224 E CA -2.423 54.054 56.400 0.129 0.000 0.809 224 E CB 2.082 31.841 29.700 0.098 0.000 1.190 224 E HN 0.362 nan 8.360 nan 0.000 0.406 225 P HA 0.109 nan 4.420 nan 0.000 0.271 225 P C -0.789 176.544 177.300 0.056 0.000 1.216 225 P CA -0.215 62.926 63.100 0.068 0.000 0.776 225 P CB 0.926 32.663 31.700 0.062 0.000 0.881 226 K N 0.000 120.428 120.400 0.047 0.000 2.780 226 K HA 0.000 4.320 4.320 0.000 0.000 0.191 226 K CA 0.000 56.311 56.287 0.039 0.000 0.838 226 K CB 0.000 32.524 32.500 0.040 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543