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 3eii_1_D DATA FIRST_RESID 1 DATA SEQUENCE HYTWPRVNDG ADWQQVRKAD NWQDNGYVGD VTSPQIRcFQ ATPSPAPSVL DATA SEQUENCE NTTAGSTVTY WANPDVYHPG PVQFYMARVP DGEDINSWNG DGAVWFKVYE DATA SEQUENCE DHPTFGAQLT WPSTGKSSFA VPIPPcIKSG YYLLRAEQIG LHVAQSVGGA DATA SEQUENCE QFYIScAQLS VTGGGSTEPP NKVAFPGAYS ATDPGILINI YYPVPTSYQN DATA SEQUENCE PGPAVFSc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.117 175.328 -0.353 0.000 0.993 1 H CA 0.000 55.851 56.048 -0.328 0.000 1.023 1 H CB 0.000 29.860 29.762 0.162 0.000 1.292 2 Y N -0.620 119.546 120.300 -0.225 0.000 2.624 2 Y HA 0.692 5.242 4.550 -0.000 0.000 0.334 2 Y C -0.180 175.715 175.900 -0.007 0.000 1.155 2 Y CA -1.118 56.888 58.100 -0.156 0.000 1.046 2 Y CB 0.784 39.019 38.460 -0.375 0.000 1.316 2 Y HN 0.457 nan 8.280 nan 0.000 0.457 3 T N -3.241 111.435 114.554 0.203 0.000 2.938 3 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 3 T C -1.468 173.339 174.700 0.179 0.000 1.028 3 T CA -0.673 61.618 62.100 0.319 0.000 1.005 3 T CB 1.532 70.668 68.868 0.446 0.000 1.157 3 T HN 0.700 nan 8.240 nan 0.000 0.550 4 W N 1.811 123.334 121.300 0.372 0.000 2.148 4 W HA 0.359 5.019 4.660 -0.000 0.000 0.288 4 W C -1.942 174.731 176.519 0.257 0.000 0.920 4 W CA -2.078 55.478 57.345 0.353 0.000 1.904 4 W CB 1.389 31.030 29.460 0.302 0.000 2.083 4 W HN 0.609 nan 8.180 nan 0.000 0.398 5 P HA -0.073 nan 4.420 nan 0.000 0.225 5 P C 0.110 177.155 177.300 -0.424 0.000 1.156 5 P CA 1.272 63.895 63.100 -0.795 0.000 0.787 5 P CB 0.730 31.909 31.700 -0.869 0.000 0.802 6 R N -0.738 119.756 120.500 -0.011 0.000 2.764 6 R HA 0.612 4.952 4.340 -0.000 0.000 0.270 6 R C -1.349 174.996 176.300 0.076 0.000 1.014 6 R CA -0.993 55.095 56.100 -0.020 0.000 0.904 6 R CB 1.631 31.870 30.300 -0.102 0.000 1.236 6 R HN -0.182 nan 8.270 nan 0.000 0.466 7 V N -0.763 119.140 119.914 -0.018 0.000 2.823 7 V HA 0.523 4.643 4.120 -0.000 0.000 0.312 7 V C 0.013 176.175 176.094 0.113 0.000 1.072 7 V CA -0.879 61.394 62.300 -0.046 0.000 0.937 7 V CB 1.427 33.075 31.823 -0.291 0.000 1.013 7 V HN 1.043 nan 8.190 nan 0.000 0.430 8 N N 2.707 121.523 118.700 0.193 0.000 1.194 8 N HA -0.297 4.443 4.740 -0.000 0.000 0.131 8 N C 0.887 176.527 175.510 0.217 0.000 0.688 8 N CA 2.242 55.414 53.050 0.204 0.000 0.927 8 N CB -0.872 37.659 38.487 0.074 0.000 1.224 8 N HN 1.140 nan 8.380 nan 0.000 0.529 9 D N 0.264 120.715 120.400 0.085 0.000 2.339 9 D HA 0.151 4.791 4.640 -0.000 0.000 0.217 9 D C 1.015 177.293 176.300 -0.037 0.000 1.050 9 D CA 0.649 54.657 54.000 0.013 0.000 0.856 9 D CB -0.698 40.108 40.800 0.011 0.000 0.922 9 D HN 0.565 nan 8.370 nan 0.000 0.518 10 G N 0.515 109.301 108.800 -0.023 0.000 2.664 10 G HA2 0.390 4.350 3.960 -0.000 0.000 0.242 10 G HA3 0.390 4.350 3.960 -0.000 0.000 0.242 10 G C 0.114 174.961 174.900 -0.089 0.000 1.225 10 G CA 0.115 45.190 45.100 -0.041 0.000 0.849 10 G HN 0.360 nan 8.290 nan 0.000 0.581 11 A N 0.085 122.860 122.820 -0.075 0.000 2.240 11 A HA 0.531 4.851 4.320 -0.000 0.000 0.292 11 A C 0.077 177.576 177.584 -0.142 0.000 1.121 11 A CA -0.561 51.414 52.037 -0.102 0.000 0.851 11 A CB 0.327 19.294 19.000 -0.055 0.000 1.167 11 A HN 0.575 nan 8.150 nan 0.000 0.503 12 D N -0.104 120.178 120.400 -0.198 0.000 2.472 12 D HA 0.127 4.767 4.640 -0.000 0.000 0.248 12 D C -0.200 175.936 176.300 -0.273 0.000 1.174 12 D CA 1.074 54.812 54.000 -0.437 0.000 0.883 12 D CB -0.395 40.186 40.800 -0.366 0.000 1.149 12 D HN 0.503 nan 8.370 nan 0.000 0.488 13 W N 0.475 121.810 121.300 0.058 0.000 4.849 13 W HA -0.274 4.386 4.660 -0.000 0.000 0.358 13 W C 1.476 178.000 176.519 0.008 0.000 1.331 13 W CA 0.037 57.398 57.345 0.027 0.000 0.844 13 W CB -1.855 27.582 29.460 -0.039 0.000 2.434 13 W HN 0.541 nan 8.180 nan 0.000 1.458 14 Q N -0.000 119.871 119.800 0.118 0.000 2.084 14 Q HA -0.151 4.189 4.340 -0.000 0.000 0.194 14 Q C 1.784 177.839 176.000 0.092 0.000 0.969 14 Q CA 1.574 57.426 55.803 0.083 0.000 0.829 14 Q CB 0.043 28.799 28.738 0.030 0.000 0.904 14 Q HN 0.445 nan 8.270 nan 0.000 0.464 15 Q N -0.789 119.058 119.800 0.079 0.000 2.247 15 Q HA 0.220 4.560 4.340 -0.000 0.000 0.211 15 Q C -0.795 175.282 176.000 0.128 0.000 0.861 15 Q CA -0.055 55.800 55.803 0.088 0.000 0.949 15 Q CB 1.871 30.638 28.738 0.049 0.000 1.115 15 Q HN 0.028 nan 8.270 nan 0.000 0.507 16 V N 1.906 121.927 119.914 0.177 0.000 2.370 16 V HA 0.317 4.437 4.120 -0.000 0.000 0.283 16 V C 0.093 176.430 176.094 0.405 0.000 1.023 16 V CA -0.874 61.603 62.300 0.296 0.000 0.857 16 V CB 1.486 33.501 31.823 0.319 0.000 0.985 16 V HN 0.197 nan 8.190 nan 0.000 0.443 17 R N 3.165 123.859 120.500 0.323 0.000 2.502 17 R HA 0.064 4.404 4.340 -0.000 0.000 0.292 17 R C 0.266 176.672 176.300 0.178 0.000 0.998 17 R CA -0.126 56.102 56.100 0.212 0.000 1.056 17 R CB 0.395 30.794 30.300 0.164 0.000 0.939 17 R HN 0.542 nan 8.270 nan 0.000 0.411 18 K N 2.606 122.943 120.400 -0.106 0.000 2.366 18 K HA -0.001 4.319 4.320 -0.000 0.000 0.279 18 K C -0.031 176.164 176.600 -0.675 0.000 1.098 18 K CA -0.165 55.677 56.287 -0.741 0.000 1.087 18 K CB 0.340 32.306 32.500 -0.891 0.000 0.901 18 K HN 0.599 nan 8.250 nan 0.000 0.463 19 A N 3.707 126.065 122.820 -0.770 0.000 2.425 19 A HA 0.013 4.333 4.320 -0.000 0.000 0.242 19 A C 0.513 177.840 177.584 -0.428 0.000 1.077 19 A CA -0.326 51.488 52.037 -0.372 0.000 0.781 19 A CB 0.291 19.221 19.000 -0.116 0.000 1.020 19 A HN 0.793 nan 8.150 nan 0.000 0.494 20 D N 0.569 120.727 120.400 -0.403 0.000 2.350 20 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 20 D C 0.858 176.970 176.300 -0.314 0.000 0.968 20 D CA 1.353 55.209 54.000 -0.240 0.000 0.894 20 D CB 0.021 40.761 40.800 -0.101 0.000 0.909 20 D HN 0.703 nan 8.370 nan 0.000 0.520 21 N N 0.330 118.646 118.700 -0.641 0.000 2.251 21 N HA -0.065 4.675 4.740 -0.000 0.000 0.217 21 N C 1.521 176.970 175.510 -0.102 0.000 1.124 21 N CA -0.362 52.444 53.050 -0.407 0.000 0.843 21 N CB -0.839 37.340 38.487 -0.514 0.000 1.024 21 N HN 0.310 nan 8.380 nan 0.000 0.501 22 W N 0.396 121.549 121.300 -0.245 0.000 2.364 22 W HA -0.058 4.602 4.660 -0.000 0.000 0.281 22 W C 0.763 177.335 176.519 0.088 0.000 1.219 22 W CA 0.530 57.873 57.345 -0.003 0.000 1.220 22 W CB -0.760 28.504 29.460 -0.326 0.000 1.127 22 W HN 0.223 nan 8.180 nan 0.000 0.556 23 Q N 0.628 120.055 119.800 -0.622 0.000 2.287 23 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 23 Q C 1.742 177.608 176.000 -0.224 0.000 0.946 23 Q CA 1.493 56.964 55.803 -0.552 0.000 0.868 23 Q CB -0.145 28.081 28.738 -0.853 0.000 0.967 23 Q HN 0.293 nan 8.270 nan 0.000 0.516 24 D N -0.727 119.563 120.400 -0.184 0.000 2.349 24 D HA -0.059 4.581 4.640 -0.000 0.000 0.215 24 D C 0.017 176.372 176.300 0.092 0.000 1.016 24 D CA 0.142 54.119 54.000 -0.037 0.000 0.870 24 D CB -0.065 40.707 40.800 -0.047 0.000 0.917 24 D HN 0.026 nan 8.370 nan 0.000 0.524 25 N N -0.128 118.616 118.700 0.073 0.000 2.708 25 N HA -0.126 4.614 4.740 -0.000 0.000 0.251 25 N C 0.772 176.327 175.510 0.074 0.000 1.123 25 N CA 1.090 54.227 53.050 0.145 0.000 0.739 25 N CB -1.644 36.978 38.487 0.225 0.000 1.113 25 N HN 0.517 nan 8.380 nan 0.000 0.561 26 G N -0.470 108.330 108.800 0.001 0.000 2.583 26 G HA2 0.373 4.333 3.960 -0.000 0.000 0.275 26 G HA3 0.373 4.333 3.960 -0.000 0.000 0.275 26 G C -0.017 174.906 174.900 0.038 0.000 1.342 26 G CA 0.182 45.195 45.100 -0.145 0.000 1.030 26 G HN 0.372 nan 8.290 nan 0.000 0.520 27 Y N -3.501 116.758 120.300 -0.070 0.000 2.665 27 Y HA 0.702 5.252 4.550 -0.000 0.000 0.336 27 Y C -0.626 175.105 175.900 -0.282 0.000 1.085 27 Y CA -1.800 56.102 58.100 -0.330 0.000 1.096 27 Y CB 0.991 38.889 38.460 -0.937 0.000 1.301 27 Y HN 0.364 nan 8.280 nan 0.000 0.493 28 V N 1.377 121.107 119.914 -0.307 0.000 2.427 28 V HA 0.511 4.631 4.120 -0.000 0.000 0.286 28 V C 0.576 176.727 176.094 0.096 0.000 1.034 28 V CA 0.314 62.424 62.300 -0.318 0.000 0.893 28 V CB 0.962 32.406 31.823 -0.632 0.000 0.982 28 V HN 1.151 nan 8.190 nan 0.000 0.452 29 G N 2.347 111.209 108.800 0.103 0.000 2.944 29 G HA2 0.056 4.016 3.960 -0.000 0.000 0.220 29 G HA3 0.056 4.016 3.960 -0.000 0.000 0.220 29 G C 0.170 175.095 174.900 0.041 0.000 1.100 29 G CA 0.050 45.255 45.100 0.174 0.000 0.780 29 G HN 0.620 nan 8.290 nan 0.000 0.539 30 D N 1.409 121.773 120.400 -0.060 0.000 2.427 30 D HA 0.219 4.859 4.640 -0.000 0.000 0.226 30 D C 1.716 177.903 176.300 -0.188 0.000 1.076 30 D CA -0.619 53.325 54.000 -0.092 0.000 0.849 30 D CB 1.724 42.479 40.800 -0.075 0.000 1.052 30 D HN 0.022 nan 8.370 nan 0.000 0.515 31 V N 2.052 121.851 119.914 -0.193 0.000 3.241 31 V HA -0.050 4.070 4.120 -0.000 0.000 0.269 31 V C 1.524 177.523 176.094 -0.158 0.000 1.151 31 V CA 1.752 63.904 62.300 -0.247 0.000 1.158 31 V CB -1.242 30.499 31.823 -0.137 0.000 0.764 31 V HN 0.648 nan 8.190 nan 0.000 0.508 32 T N -1.826 112.656 114.554 -0.119 0.000 3.040 32 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 32 T C 0.894 175.534 174.700 -0.100 0.000 1.058 32 T CA 0.465 62.509 62.100 -0.094 0.000 0.988 32 T CB -0.301 68.529 68.868 -0.063 0.000 0.993 32 T HN 0.761 nan 8.240 nan 0.000 0.519 33 S N 1.557 117.183 115.700 -0.123 0.000 2.610 33 S HA 0.427 4.897 4.470 -0.000 0.000 0.273 33 S C -1.949 172.576 174.600 -0.125 0.000 1.274 33 S CA -1.277 56.856 58.200 -0.111 0.000 1.023 33 S CB 1.388 64.522 63.200 -0.109 0.000 0.962 33 S HN -0.070 nan 8.310 nan 0.000 0.523 34 P HA -0.124 nan 4.420 nan 0.000 0.217 34 P C 1.244 178.481 177.300 -0.104 0.000 1.148 34 P CA 1.261 64.311 63.100 -0.083 0.000 0.828 34 P CB -0.022 31.646 31.700 -0.052 0.000 0.783 35 Q N -1.326 118.406 119.800 -0.114 0.000 2.364 35 Q HA -0.122 4.218 4.340 -0.000 0.000 0.207 35 Q C 1.907 177.733 176.000 -0.290 0.000 0.970 35 Q CA 0.583 56.305 55.803 -0.136 0.000 0.888 35 Q CB -0.618 28.041 28.738 -0.132 0.000 0.951 35 Q HN 0.246 nan 8.270 nan 0.000 0.469 36 I N 0.737 121.112 120.570 -0.325 0.000 2.700 36 I HA -0.236 3.934 4.170 -0.000 0.000 0.261 36 I C 2.180 177.973 176.117 -0.540 0.000 1.219 36 I CA 1.199 62.227 61.300 -0.453 0.000 1.463 36 I CB -0.147 37.604 38.000 -0.414 0.000 1.092 36 I HN 0.044 nan 8.210 nan 0.000 0.452 37 R N -0.854 119.398 120.500 -0.412 0.000 2.052 37 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 37 R C 1.164 177.205 176.300 -0.433 0.000 1.149 37 R CA 1.767 57.554 56.100 -0.521 0.000 0.962 37 R CB -0.150 29.998 30.300 -0.253 0.000 0.856 37 R HN 0.406 nan 8.270 nan 0.000 0.433 38 c N -0.056 118.442 118.600 -0.171 0.000 3.365 38 c HA 0.373 4.943 4.570 -0.000 0.000 0.266 38 c C -0.568 173.618 174.090 0.158 0.000 1.631 38 c CA -0.840 55.483 56.329 -0.009 0.000 1.789 38 c CB -0.764 41.785 42.510 0.065 0.000 3.088 38 c HN 0.698 nan 8.230 nan 0.000 0.547 39 F N 2.164 122.068 119.950 -0.077 0.000 3.091 39 F HA -0.186 4.341 4.527 -0.000 0.000 0.288 39 F C 0.096 175.877 175.800 -0.032 0.000 0.907 39 F CA 1.072 59.050 58.000 -0.037 0.000 1.028 39 F CB -1.570 37.449 39.000 0.031 0.000 1.022 39 F HN 0.486 nan 8.300 nan 0.000 0.665 40 Q N -0.430 119.478 119.800 0.180 0.000 2.294 40 Q HA 0.670 5.010 4.340 -0.000 0.000 0.264 40 Q C 0.872 176.901 176.000 0.049 0.000 0.992 40 Q CA 0.147 56.000 55.803 0.084 0.000 0.747 40 Q CB 1.674 30.431 28.738 0.033 0.000 1.262 40 Q HN 0.218 nan 8.270 nan 0.000 0.452 41 A N 2.106 124.955 122.820 0.047 0.000 2.024 41 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 41 A C 0.723 178.307 177.584 0.000 0.000 1.164 41 A CA 1.257 53.306 52.037 0.019 0.000 0.643 41 A CB 0.243 19.254 19.000 0.019 0.000 0.806 41 A HN 0.547 nan 8.150 nan 0.000 0.451 42 T N 1.078 115.631 114.554 -0.002 0.000 2.890 42 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 42 T C -2.956 171.735 174.700 -0.014 0.000 0.993 42 T CA -1.019 61.074 62.100 -0.012 0.000 0.979 42 T CB 1.741 70.600 68.868 -0.015 0.000 0.967 42 T HN -0.048 nan 8.240 nan 0.000 0.441 43 P HA 0.247 nan 4.420 nan 0.000 0.264 43 P C -0.662 176.632 177.300 -0.011 0.000 1.183 43 P CA 0.047 63.142 63.100 -0.007 0.000 0.763 43 P CB 0.453 32.144 31.700 -0.015 0.000 0.807 44 S N 3.228 118.923 115.700 -0.008 0.000 2.689 44 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 44 S C -2.871 171.731 174.600 0.003 0.000 1.176 44 S CA -1.578 56.611 58.200 -0.019 0.000 1.014 44 S CB 0.861 64.026 63.200 -0.058 0.000 1.071 44 S HN 0.177 nan 8.310 nan 0.000 0.478 45 P HA 0.279 nan 4.420 nan 0.000 0.269 45 P C -0.581 176.745 177.300 0.044 0.000 1.215 45 P CA -0.292 62.835 63.100 0.045 0.000 0.780 45 P CB 0.532 32.255 31.700 0.039 0.000 0.898 46 A N 3.535 126.403 122.820 0.080 0.000 2.316 46 A HA 0.426 4.746 4.320 -0.000 0.000 0.284 46 A C -1.397 176.229 177.584 0.071 0.000 1.115 46 A CA -1.472 50.621 52.037 0.093 0.000 0.812 46 A CB -0.601 18.483 19.000 0.140 0.000 1.064 46 A HN 0.341 nan 8.150 nan 0.000 0.489 47 P HA -0.090 nan 4.420 nan 0.000 0.218 47 P C 0.558 177.890 177.300 0.053 0.000 1.148 47 P CA 1.903 65.031 63.100 0.046 0.000 0.822 47 P CB 0.149 31.874 31.700 0.043 0.000 0.784 48 S N -2.702 113.039 115.700 0.068 0.000 2.811 48 S HA 0.617 5.087 4.470 -0.000 0.000 0.311 48 S C -0.821 173.835 174.600 0.094 0.000 1.152 48 S CA -0.818 57.425 58.200 0.071 0.000 0.864 48 S CB 1.487 64.722 63.200 0.058 0.000 1.226 48 S HN -0.235 nan 8.310 nan 0.000 0.541 49 V N 1.145 121.121 119.914 0.103 0.000 2.735 49 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 49 V C -1.070 175.081 176.094 0.094 0.000 1.061 49 V CA -0.782 61.598 62.300 0.132 0.000 0.913 49 V CB 1.586 33.535 31.823 0.209 0.000 1.005 49 V HN 0.883 nan 8.190 nan 0.000 0.428 50 L N 4.449 125.721 121.223 0.081 0.000 2.257 50 L HA 0.572 4.912 4.340 -0.000 0.000 0.290 50 L C -0.104 176.783 176.870 0.028 0.000 1.044 50 L CA 0.106 54.972 54.840 0.043 0.000 0.810 50 L CB 0.843 42.916 42.059 0.023 0.000 1.193 50 L HN 0.598 nan 8.230 nan 0.000 0.425 51 N N 3.252 121.959 118.700 0.013 0.000 2.488 51 N HA 0.448 5.188 4.740 -0.000 0.000 0.274 51 N C -0.284 175.217 175.510 -0.016 0.000 1.111 51 N CA -0.128 52.915 53.050 -0.012 0.000 0.974 51 N CB 1.507 39.987 38.487 -0.011 0.000 1.089 51 N HN 0.723 nan 8.380 nan 0.000 0.465 52 T N -0.986 113.550 114.554 -0.029 0.000 2.769 52 T HA 0.551 4.901 4.350 -0.000 0.000 0.306 52 T C -1.222 173.456 174.700 -0.036 0.000 1.400 52 T CA -0.636 61.447 62.100 -0.028 0.000 1.007 52 T CB 0.889 69.739 68.868 -0.030 0.000 1.392 52 T HN 0.535 nan 8.240 nan 0.000 0.500 53 T N 0.358 114.894 114.554 -0.030 0.000 2.912 53 T HA 0.811 5.161 4.350 -0.000 0.000 0.288 53 T C 0.303 174.986 174.700 -0.029 0.000 1.030 53 T CA -0.440 61.644 62.100 -0.028 0.000 1.020 53 T CB 1.323 70.180 68.868 -0.018 0.000 1.056 53 T HN 1.006 nan 8.240 nan 0.000 0.480 54 A N 0.740 123.545 122.820 -0.025 0.000 2.540 54 A HA 0.545 4.865 4.320 -0.000 0.000 0.239 54 A C 1.622 179.204 177.584 -0.004 0.000 1.061 54 A CA 0.415 52.441 52.037 -0.019 0.000 0.758 54 A CB -1.255 17.744 19.000 -0.002 0.000 0.991 54 A HN 2.380 nan 8.150 nan 0.000 0.502 55 G N 1.114 109.916 108.800 0.003 0.000 2.213 55 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 55 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 55 G C 0.684 175.583 174.900 -0.001 0.000 0.991 55 G CA 0.887 45.991 45.100 0.008 0.000 0.629 55 G HN 2.092 nan 8.290 nan 0.000 0.517 56 S N -0.491 115.203 115.700 -0.011 0.000 2.713 56 S HA 0.780 5.250 4.470 -0.000 0.000 0.277 56 S C -0.043 174.541 174.600 -0.027 0.000 1.168 56 S CA 0.449 58.639 58.200 -0.017 0.000 0.994 56 S CB 1.973 65.162 63.200 -0.019 0.000 1.054 56 S HN 0.582 nan 8.310 nan 0.000 0.555 57 T N 0.922 115.456 114.554 -0.034 0.000 2.829 57 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 57 T C -0.839 173.820 174.700 -0.069 0.000 0.999 57 T CA -0.531 61.535 62.100 -0.057 0.000 0.983 57 T CB 1.312 70.146 68.868 -0.056 0.000 0.968 57 T HN 0.516 nan 8.240 nan 0.000 0.446 58 V N 3.214 123.067 119.914 -0.102 0.000 2.483 58 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 58 V C 0.329 176.339 176.094 -0.141 0.000 1.035 58 V CA -0.663 61.575 62.300 -0.103 0.000 0.896 58 V CB 1.944 33.702 31.823 -0.108 0.000 0.986 58 V HN 0.956 nan 8.190 nan 0.000 0.447 59 T N 4.853 119.344 114.554 -0.104 0.000 2.749 59 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 59 T C -0.930 173.706 174.700 -0.107 0.000 0.970 59 T CA -0.013 61.992 62.100 -0.159 0.000 0.980 59 T CB 0.228 68.985 68.868 -0.184 0.000 0.924 59 T HN 0.456 nan 8.240 nan 0.000 0.456 60 Y N 2.239 122.452 120.300 -0.144 0.000 2.331 60 Y HA 0.489 5.039 4.550 -0.000 0.000 0.338 60 Y C -0.990 175.064 175.900 0.256 0.000 0.992 60 Y CA -1.633 56.543 58.100 0.126 0.000 1.121 60 Y CB 0.876 39.399 38.460 0.106 0.000 1.184 60 Y HN 0.650 nan 8.280 nan 0.000 0.469 61 W N 3.956 125.644 121.300 0.646 0.000 2.496 61 W HA 0.747 5.407 4.660 -0.000 0.000 0.327 61 W C -0.596 176.159 176.519 0.394 0.000 1.086 61 W CA -0.654 56.962 57.345 0.451 0.000 1.222 61 W CB 1.370 30.942 29.460 0.187 0.000 1.304 61 W HN 0.662 nan 8.180 nan 0.000 0.547 62 A N 3.243 126.228 122.820 0.276 0.000 2.340 62 A HA 0.641 4.961 4.320 -0.000 0.000 0.331 62 A C -0.872 176.696 177.584 -0.026 0.000 1.140 62 A CA -0.737 51.131 52.037 -0.282 0.000 0.801 62 A CB 1.162 19.622 19.000 -0.900 0.000 1.234 62 A HN 0.675 nan 8.150 nan 0.000 0.469 63 N N 2.349 121.029 118.700 -0.033 0.000 2.397 63 N HA 0.319 5.059 4.740 -0.000 0.000 0.291 63 N C -2.378 173.190 175.510 0.096 0.000 1.065 63 N CA -1.581 51.497 53.050 0.047 0.000 0.884 63 N CB 2.720 41.242 38.487 0.058 0.000 1.551 63 N HN 0.304 nan 8.380 nan 0.000 0.487 64 P HA -0.058 nan 4.420 nan 0.000 0.215 64 P C -0.688 176.621 177.300 0.015 0.000 1.157 64 P CA 1.343 64.483 63.100 0.066 0.000 0.863 64 P CB 0.239 31.988 31.700 0.082 0.000 0.787 65 D N -3.412 116.951 120.400 -0.062 0.000 2.738 65 D HA 0.134 4.774 4.640 -0.000 0.000 0.229 65 D C -1.181 174.843 176.300 -0.461 0.000 1.200 65 D CA -0.807 53.093 54.000 -0.167 0.000 0.746 65 D CB 0.456 41.224 40.800 -0.053 0.000 1.597 65 D HN -0.262 nan 8.370 nan 0.000 0.471 66 V N 2.627 122.128 119.914 -0.688 0.000 2.509 66 V HA 0.080 4.200 4.120 -0.000 0.000 0.297 66 V C 0.175 175.947 176.094 -0.537 0.000 1.014 66 V CA 0.860 62.481 62.300 -1.132 0.000 1.127 66 V CB -0.681 30.800 31.823 -0.569 0.000 0.925 66 V HN 0.732 nan 8.190 nan 0.000 0.480 67 Y N 2.824 122.775 120.300 -0.581 0.000 2.610 67 Y HA 0.465 5.015 4.550 -0.000 0.000 0.254 67 Y C 0.583 176.363 175.900 -0.200 0.000 1.110 67 Y CA -0.818 57.114 58.100 -0.280 0.000 1.238 67 Y CB -0.097 38.212 38.460 -0.253 0.000 1.322 67 Y HN 0.571 nan 8.280 nan 0.000 0.547 68 H N 4.272 123.238 119.070 -0.173 0.000 2.487 68 H HA 0.354 4.910 4.556 -0.000 0.000 0.333 68 H C -2.496 172.731 175.328 -0.168 0.000 1.114 68 H CA -2.395 53.548 56.048 -0.175 0.000 1.310 68 H CB 1.507 31.143 29.762 -0.210 0.000 1.462 68 H HN 0.088 nan 8.280 nan 0.000 0.516 69 P HA 0.279 nan 4.420 nan 0.000 0.271 69 P C 0.110 176.872 177.300 -0.896 0.000 1.216 69 P CA 0.028 62.886 63.100 -0.402 0.000 0.771 69 P CB 1.193 32.845 31.700 -0.080 0.000 0.864 70 G N 2.808 110.511 108.800 -1.827 0.000 2.350 70 G HA2 0.237 4.197 3.960 -0.000 0.000 0.304 70 G HA3 0.237 4.197 3.960 -0.000 0.000 0.304 70 G C -3.493 170.733 174.900 -1.123 0.000 1.421 70 G CA -0.887 43.188 45.100 -1.709 0.000 0.934 70 G HN 0.398 nan 8.290 nan 0.000 0.632 71 P HA 0.561 nan 4.420 nan 0.000 0.281 71 P C -0.549 176.718 177.300 -0.054 0.000 1.249 71 P CA -0.382 62.675 63.100 -0.071 0.000 0.810 71 P CB 2.080 33.874 31.700 0.156 0.000 1.008 72 V N 3.149 123.077 119.914 0.024 0.000 2.513 72 V HA 0.358 4.478 4.120 -0.000 0.000 0.299 72 V C 0.244 176.277 176.094 -0.101 0.000 1.035 72 V CA -0.241 62.008 62.300 -0.084 0.000 0.889 72 V CB 1.271 33.069 31.823 -0.041 0.000 0.988 72 V HN 0.565 nan 8.190 nan 0.000 0.440 73 Q N 3.263 122.860 119.800 -0.338 0.000 2.379 73 Q HA 0.648 4.988 4.340 -0.000 0.000 0.278 73 Q C -1.919 173.746 176.000 -0.557 0.000 1.068 73 Q CA -0.582 55.093 55.803 -0.214 0.000 0.816 73 Q CB 3.204 31.960 28.738 0.029 0.000 1.387 73 Q HN 0.604 nan 8.270 nan 0.000 0.413 74 F N 0.835 120.825 119.950 0.066 0.000 2.540 74 F HA 0.559 5.086 4.527 -0.000 0.000 0.317 74 F C -0.948 174.855 175.800 0.005 0.000 1.104 74 F CA -0.592 57.420 58.000 0.020 0.000 0.913 74 F CB 1.349 40.342 39.000 -0.011 0.000 1.170 74 F HN 0.402 nan 8.300 nan 0.000 0.450 75 Y N 2.053 122.464 120.300 0.186 0.000 2.570 75 Y HA 0.747 5.297 4.550 -0.000 0.000 0.345 75 Y C -0.271 175.763 175.900 0.223 0.000 1.014 75 Y CA -1.222 56.991 58.100 0.189 0.000 1.063 75 Y CB 2.248 40.864 38.460 0.260 0.000 1.272 75 Y HN 0.409 nan 8.280 nan 0.000 0.477 76 M N 1.581 121.225 119.600 0.073 0.000 2.644 76 M HA 0.846 5.326 4.480 -0.000 0.000 0.304 76 M C -1.251 174.935 176.300 -0.190 0.000 1.215 76 M CA -0.987 54.260 55.300 -0.088 0.000 0.871 76 M CB 2.648 34.972 32.600 -0.460 0.000 1.740 76 M HN 0.724 nan 8.290 nan 0.000 0.464 77 A N 1.879 124.655 122.820 -0.075 0.000 2.437 77 A HA 0.614 4.934 4.320 -0.000 0.000 0.293 77 A C -1.269 176.280 177.584 -0.059 0.000 1.038 77 A CA -0.717 51.184 52.037 -0.226 0.000 0.708 77 A CB 1.577 19.849 19.000 -1.212 0.000 1.251 77 A HN 0.875 nan 8.150 nan 0.000 0.409 78 R N 2.272 122.642 120.500 -0.217 0.000 2.308 78 R HA 0.482 4.822 4.340 -0.000 0.000 0.305 78 R C -0.809 174.857 176.300 -1.057 0.000 1.053 78 R CA -0.222 55.361 56.100 -0.862 0.000 0.957 78 R CB 0.778 30.625 30.300 -0.755 0.000 1.022 78 R HN 0.524 nan 8.270 nan 0.000 0.461 79 V N 7.503 126.732 119.914 -1.141 0.000 2.530 79 V HA 0.179 4.299 4.120 -0.000 0.000 0.282 79 V C -1.936 173.628 176.094 -0.884 0.000 1.048 79 V CA -1.647 59.788 62.300 -1.442 0.000 0.997 79 V CB 1.112 32.456 31.823 -0.798 0.000 0.987 79 V HN 0.776 nan 8.190 nan 0.000 0.477 80 P HA 0.081 nan 4.420 nan 0.000 0.268 80 P C 0.569 177.692 177.300 -0.295 0.000 1.205 80 P CA -0.104 62.745 63.100 -0.419 0.000 0.771 80 P CB 0.501 32.024 31.700 -0.295 0.000 0.858 81 D N 2.424 122.711 120.400 -0.188 0.000 2.203 81 D HA -0.131 4.509 4.640 -0.000 0.000 0.199 81 D C 1.693 177.932 176.300 -0.101 0.000 0.997 81 D CA 1.669 55.600 54.000 -0.114 0.000 0.863 81 D CB -0.350 40.404 40.800 -0.075 0.000 0.928 81 D HN 0.553 nan 8.370 nan 0.000 0.458 82 G N 0.158 108.894 108.800 -0.106 0.000 3.383 82 G HA2 0.027 3.987 3.960 -0.000 0.000 0.251 82 G HA3 0.027 3.987 3.960 -0.000 0.000 0.251 82 G C 0.422 175.272 174.900 -0.082 0.000 1.203 82 G CA -0.136 44.918 45.100 -0.077 0.000 0.852 82 G HN 0.007 nan 8.290 nan 0.000 0.531 83 E N 0.063 120.183 120.200 -0.133 0.000 2.378 83 E HA 0.299 4.649 4.350 -0.000 0.000 0.265 83 E C -1.620 174.887 176.600 -0.156 0.000 0.932 83 E CA -0.719 55.611 56.400 -0.116 0.000 0.795 83 E CB 2.110 31.719 29.700 -0.152 0.000 1.296 83 E HN 0.121 nan 8.360 nan 0.000 0.438 84 D N 0.424 120.765 120.400 -0.099 0.000 2.256 84 D HA 0.147 4.787 4.640 -0.000 0.000 0.240 84 D C 0.707 176.946 176.300 -0.102 0.000 1.062 84 D CA -0.549 53.359 54.000 -0.152 0.000 0.832 84 D CB 1.012 41.757 40.800 -0.093 0.000 1.135 84 D HN 0.378 nan 8.370 nan 0.000 0.484 85 I N 3.749 124.180 120.570 -0.231 0.000 2.315 85 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 85 I C 1.196 177.344 176.117 0.051 0.000 1.125 85 I CA 1.386 62.645 61.300 -0.067 0.000 1.392 85 I CB -0.148 37.778 38.000 -0.123 0.000 1.065 85 I HN 0.435 nan 8.210 nan 0.000 0.424 86 N N -0.020 118.680 118.700 -0.001 0.000 2.396 86 N HA -0.075 4.665 4.740 -0.000 0.000 0.180 86 N C 1.681 177.223 175.510 0.052 0.000 1.028 86 N CA 1.411 54.480 53.050 0.032 0.000 0.893 86 N CB -0.099 38.390 38.487 0.004 0.000 0.967 86 N HN 0.596 nan 8.380 nan 0.000 0.440 87 S N -2.320 113.421 115.700 0.069 0.000 2.666 87 S HA 0.110 4.580 4.470 -0.000 0.000 0.239 87 S C -0.037 174.637 174.600 0.123 0.000 1.031 87 S CA -0.771 57.472 58.200 0.072 0.000 1.015 87 S CB -0.080 63.148 63.200 0.046 0.000 0.981 87 S HN 0.285 nan 8.310 nan 0.000 0.547 88 W N 3.431 124.713 121.300 -0.029 0.000 2.322 88 W HA 0.550 5.210 4.660 -0.000 0.000 0.307 88 W C 0.015 176.539 176.519 0.008 0.000 1.220 88 W CA -0.544 56.785 57.345 -0.026 0.000 1.210 88 W CB 0.738 30.165 29.460 -0.056 0.000 1.223 88 W HN 0.069 nan 8.180 nan 0.000 0.511 89 N N 3.724 122.127 118.700 -0.495 0.000 2.205 89 N HA 0.128 4.868 4.740 -0.000 0.000 0.201 89 N C 0.733 175.911 175.510 -0.554 0.000 1.128 89 N CA 0.691 53.522 53.050 -0.365 0.000 0.867 89 N CB 0.844 39.218 38.487 -0.189 0.000 0.996 89 N HN 0.796 nan 8.380 nan 0.000 0.503 90 G N 1.683 109.591 108.800 -1.488 0.000 2.248 90 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.263 90 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.263 90 G C -0.618 174.039 174.900 -0.405 0.000 1.082 90 G CA -0.259 44.132 45.100 -1.181 0.000 0.863 90 G HN 0.195 nan 8.290 nan 0.000 0.495 91 D N 0.336 120.465 120.400 -0.452 0.000 2.357 91 D HA 0.528 5.168 4.640 -0.000 0.000 0.242 91 D C 1.224 177.480 176.300 -0.074 0.000 1.153 91 D CA 1.420 55.321 54.000 -0.165 0.000 0.918 91 D CB 0.948 41.653 40.800 -0.158 0.000 1.181 91 D HN 1.457 nan 8.370 nan 0.000 0.435 92 G N -0.149 108.645 108.800 -0.010 0.000 2.855 92 G HA2 0.025 3.985 3.960 -0.000 0.000 0.352 92 G HA3 0.025 3.985 3.960 -0.000 0.000 0.352 92 G C -0.111 174.823 174.900 0.056 0.000 1.415 92 G CA -0.235 44.873 45.100 0.014 0.000 0.871 92 G HN 0.747 nan 8.290 nan 0.000 0.543 93 A N -0.115 122.730 122.820 0.043 0.000 2.990 93 A HA 0.577 4.897 4.320 -0.000 0.000 0.282 93 A C 1.481 179.120 177.584 0.091 0.000 1.688 93 A CA 0.954 53.028 52.037 0.062 0.000 1.391 93 A CB -0.641 18.375 19.000 0.027 0.000 1.112 93 A HN 2.296 nan 8.150 nan 0.000 0.588 94 V N -3.219 116.756 119.914 0.101 0.000 3.477 94 V HA 0.308 4.428 4.120 -0.000 0.000 0.297 94 V C -0.012 176.121 176.094 0.066 0.000 1.433 94 V CA -0.595 61.738 62.300 0.056 0.000 1.052 94 V CB -1.067 30.778 31.823 0.035 0.000 0.895 94 V HN 0.594 nan 8.190 nan 0.000 0.438 95 W N 2.074 123.507 121.300 0.221 0.000 2.365 95 W HA 0.708 5.368 4.660 -0.000 0.000 0.316 95 W C -0.338 176.420 176.519 0.399 0.000 1.164 95 W CA -0.969 56.548 57.345 0.286 0.000 1.204 95 W CB 1.020 30.640 29.460 0.266 0.000 1.213 95 W HN 0.290 nan 8.180 nan 0.000 0.539 96 F N 0.659 120.926 119.950 0.529 0.000 2.551 96 F HA 0.583 5.110 4.527 -0.000 0.000 0.316 96 F C -0.396 175.622 175.800 0.363 0.000 1.089 96 F CA -2.357 55.864 58.000 0.367 0.000 0.915 96 F CB 1.071 40.143 39.000 0.121 0.000 1.186 96 F HN 0.198 nan 8.300 nan 0.000 0.456 97 K N 2.032 122.561 120.400 0.215 0.000 2.322 97 K HA 0.429 4.749 4.320 -0.000 0.000 0.283 97 K C 0.424 177.095 176.600 0.117 0.000 1.042 97 K CA -0.102 56.037 56.287 -0.246 0.000 0.958 97 K CB 1.342 33.573 32.500 -0.449 0.000 0.984 97 K HN 0.823 nan 8.250 nan 0.000 0.473 98 V N 1.904 121.875 119.914 0.095 0.000 3.605 98 V HA 0.300 4.420 4.120 -0.000 0.000 0.284 98 V C -0.497 175.770 176.094 0.288 0.000 1.386 98 V CA -0.168 62.287 62.300 0.257 0.000 1.053 98 V CB -0.621 31.345 31.823 0.238 0.000 0.857 98 V HN 0.763 nan 8.190 nan 0.000 0.436 99 Y N 1.466 121.820 120.300 0.089 0.000 2.565 99 Y HA 0.647 5.197 4.550 -0.000 0.000 0.330 99 Y C -1.442 174.490 175.900 0.052 0.000 1.150 99 Y CA -0.723 57.456 58.100 0.132 0.000 1.055 99 Y CB 1.647 40.278 38.460 0.284 0.000 1.337 99 Y HN 0.533 nan 8.280 nan 0.000 0.457 100 E N 2.922 122.653 120.200 -0.782 0.000 2.380 100 E HA 0.453 4.802 4.350 -0.000 0.000 0.281 100 E C -2.182 173.898 176.600 -0.866 0.000 0.999 100 E CA -1.041 55.006 56.400 -0.588 0.000 0.800 100 E CB 2.364 31.886 29.700 -0.296 0.000 1.228 100 E HN 0.461 nan 8.360 nan 0.000 0.436 101 D N 0.626 120.727 120.400 -0.498 0.000 2.340 101 D HA 0.426 5.066 4.640 -0.000 0.000 0.243 101 D C -0.621 175.438 176.300 -0.401 0.000 0.988 101 D CA -0.516 53.273 54.000 -0.353 0.000 0.959 101 D CB 1.054 41.890 40.800 0.061 0.000 1.226 101 D HN 0.492 nan 8.370 nan 0.000 0.509 102 H N -1.034 118.082 119.070 0.076 0.000 2.637 102 H HA 0.448 5.004 4.556 -0.000 0.000 0.363 102 H C -2.236 172.974 175.328 -0.197 0.000 1.131 102 H CA -1.410 54.669 56.048 0.051 0.000 1.183 102 H CB 1.991 31.786 29.762 0.055 0.000 1.637 102 H HN 0.363 nan 8.280 nan 0.000 0.531 103 P HA 0.081 nan 4.420 nan 0.000 0.278 103 P C -0.182 176.484 177.300 -1.058 0.000 1.266 103 P CA -0.437 62.048 63.100 -1.024 0.000 0.807 103 P CB 1.012 31.486 31.700 -2.044 0.000 1.094 104 T N -1.667 112.346 114.554 -0.901 0.000 2.837 104 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 104 T C -0.243 173.950 174.700 -0.845 0.000 0.984 104 T CA -0.502 61.158 62.100 -0.732 0.000 1.049 104 T CB -0.016 68.645 68.868 -0.345 0.000 0.947 104 T HN 0.094 nan 8.240 nan 0.000 0.472 105 F N 1.603 121.466 119.950 -0.145 0.000 2.408 105 F HA 0.746 5.273 4.527 -0.000 0.000 0.344 105 F C 1.078 176.830 175.800 -0.081 0.000 1.112 105 F CA -0.167 57.761 58.000 -0.121 0.000 1.096 105 F CB 1.494 40.438 39.000 -0.093 0.000 1.129 105 F HN 1.124 nan 8.300 nan 0.000 0.486 106 G N 0.550 109.398 108.800 0.080 0.000 2.578 106 G HA2 0.455 4.415 3.960 -0.000 0.000 0.302 106 G HA3 0.455 4.415 3.960 -0.000 0.000 0.302 106 G C 0.337 175.267 174.900 0.050 0.000 1.243 106 G CA -0.154 44.975 45.100 0.048 0.000 0.843 106 G HN 0.662 nan 8.290 nan 0.000 0.486 107 A N -1.563 121.283 122.820 0.043 0.000 1.986 107 A HA 0.201 4.521 4.320 -0.000 0.000 0.220 107 A C 1.163 178.789 177.584 0.071 0.000 1.171 107 A CA 1.890 53.961 52.037 0.057 0.000 0.640 107 A CB -0.257 18.775 19.000 0.053 0.000 0.811 107 A HN 0.421 nan 8.150 nan 0.000 0.451 108 Q N -1.712 118.119 119.800 0.052 0.000 2.501 108 Q HA 0.553 4.893 4.340 -0.000 0.000 0.288 108 Q C -1.371 174.616 176.000 -0.021 0.000 1.051 108 Q CA -0.570 55.268 55.803 0.058 0.000 0.788 108 Q CB 1.650 30.444 28.738 0.094 0.000 1.469 108 Q HN 0.358 nan 8.270 nan 0.000 0.416 109 L N 1.195 122.379 121.223 -0.066 0.000 2.349 109 L HA 0.435 4.775 4.340 -0.000 0.000 0.275 109 L C 0.070 176.745 176.870 -0.325 0.000 1.115 109 L CA -0.043 54.624 54.840 -0.288 0.000 0.820 109 L CB 0.987 42.822 42.059 -0.374 0.000 1.135 109 L HN 0.429 nan 8.230 nan 0.000 0.445 110 T N 1.017 115.282 114.554 -0.481 0.000 2.807 110 T HA 0.424 4.774 4.350 -0.000 0.000 0.279 110 T C -1.008 173.388 174.700 -0.508 0.000 0.993 110 T CA -0.429 61.485 62.100 -0.309 0.000 0.970 110 T CB 0.809 69.568 68.868 -0.180 0.000 0.950 110 T HN 0.290 nan 8.240 nan 0.000 0.441 111 W N 3.193 124.441 121.300 -0.088 0.000 2.529 111 W HA 0.399 5.059 4.660 -0.000 0.000 0.321 111 W C -1.941 174.565 176.519 -0.022 0.000 1.047 111 W CA -2.338 54.960 57.345 -0.077 0.000 1.216 111 W CB 0.597 30.015 29.460 -0.070 0.000 1.357 111 W HN 0.507 nan 8.180 nan 0.000 0.489 112 P HA -0.245 nan 4.420 nan 0.000 0.218 112 P C 1.613 179.032 177.300 0.198 0.000 1.146 112 P CA 2.209 65.400 63.100 0.151 0.000 0.813 112 P CB 0.191 31.988 31.700 0.163 0.000 0.778 113 S N -2.901 112.976 115.700 0.295 0.000 2.470 113 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 113 S C 0.921 175.639 174.600 0.197 0.000 1.006 113 S CA 0.224 58.637 58.200 0.355 0.000 0.934 113 S CB -1.538 61.924 63.200 0.436 0.000 0.778 113 S HN 0.021 nan 8.310 nan 0.000 0.517 114 T N 2.789 117.433 114.554 0.150 0.000 2.778 114 T HA 0.413 4.763 4.350 -0.000 0.000 0.282 114 T C 1.349 176.070 174.700 0.034 0.000 0.983 114 T CA 0.905 63.055 62.100 0.083 0.000 1.193 114 T CB -0.092 68.847 68.868 0.118 0.000 0.938 114 T HN 0.983 nan 8.240 nan 0.000 0.523 115 G N 3.182 111.982 108.800 0.001 0.000 2.179 115 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 115 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 115 G C 0.068 174.936 174.900 -0.054 0.000 0.977 115 G CA 0.049 45.136 45.100 -0.022 0.000 0.641 115 G HN 0.666 nan 8.290 nan 0.000 0.533 116 K N 0.117 120.472 120.400 -0.076 0.000 2.110 116 K HA 0.687 5.007 4.320 -0.000 0.000 0.263 116 K C 0.728 177.246 176.600 -0.138 0.000 0.975 116 K CA -0.156 56.012 56.287 -0.198 0.000 0.895 116 K CB 1.612 33.844 32.500 -0.447 0.000 1.060 116 K HN 0.041 nan 8.250 nan 0.000 0.448 117 S N -0.135 115.481 115.700 -0.139 0.000 2.539 117 S HA 0.011 4.481 4.470 -0.000 0.000 0.226 117 S C 0.371 174.952 174.600 -0.032 0.000 1.054 117 S CA -0.113 58.127 58.200 0.066 0.000 0.910 117 S CB 0.653 63.999 63.200 0.243 0.000 0.818 117 S HN 0.559 nan 8.310 nan 0.000 0.490 118 S N 1.208 116.614 115.700 -0.490 0.000 2.442 118 S HA 0.696 5.166 4.470 -0.000 0.000 0.297 118 S C -1.394 172.755 174.600 -0.753 0.000 1.131 118 S CA -0.517 57.171 58.200 -0.853 0.000 1.092 118 S CB 0.062 62.642 63.200 -1.033 0.000 0.998 118 S HN 0.158 nan 8.310 nan 0.000 0.478 119 F N 2.648 122.432 119.950 -0.277 0.000 2.518 119 F HA 0.601 5.128 4.527 -0.000 0.000 0.323 119 F C 0.405 176.038 175.800 -0.277 0.000 1.129 119 F CA -0.902 57.019 58.000 -0.131 0.000 0.920 119 F CB 1.762 40.866 39.000 0.174 0.000 1.160 119 F HN 0.667 nan 8.300 nan 0.000 0.440 120 A N 3.370 126.097 122.820 -0.156 0.000 2.310 120 A HA 0.629 4.949 4.320 -0.000 0.000 0.300 120 A C -0.732 176.645 177.584 -0.344 0.000 1.269 120 A CA -0.462 51.448 52.037 -0.212 0.000 0.909 120 A CB -0.041 18.876 19.000 -0.139 0.000 1.144 120 A HN 0.546 nan 8.150 nan 0.000 0.540 121 V N 6.500 126.172 119.914 -0.403 0.000 2.328 121 V HA 0.335 4.455 4.120 -0.000 0.000 0.278 121 V C -2.098 173.869 176.094 -0.212 0.000 1.021 121 V CA -1.502 60.503 62.300 -0.491 0.000 0.838 121 V CB 1.361 32.738 31.823 -0.742 0.000 0.999 121 V HN 0.832 nan 8.190 nan 0.000 0.447 122 P HA 0.301 nan 4.420 nan 0.000 0.282 122 P C -0.737 176.575 177.300 0.019 0.000 1.262 122 P CA -0.264 62.832 63.100 -0.007 0.000 0.773 122 P CB 1.259 32.995 31.700 0.060 0.000 0.879 123 I N 5.943 126.512 120.570 -0.001 0.000 2.322 123 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 123 I C -2.054 174.092 176.117 0.049 0.000 1.060 123 I CA -2.906 58.396 61.300 0.003 0.000 1.309 123 I CB 0.186 38.156 38.000 -0.049 0.000 1.415 123 I HN 0.092 nan 8.210 nan 0.000 0.492 124 P HA -0.015 nan 4.420 nan 0.000 0.263 124 P C -1.714 175.648 177.300 0.103 0.000 1.175 124 P CA -0.515 62.686 63.100 0.169 0.000 0.761 124 P CB 0.075 32.002 31.700 0.378 0.000 0.794 125 P HA -0.071 nan 4.420 nan 0.000 0.231 125 P C 0.682 178.019 177.300 0.060 0.000 1.168 125 P CA 0.907 64.036 63.100 0.048 0.000 0.779 125 P CB -0.100 31.619 31.700 0.031 0.000 0.844 126 c N -1.027 117.632 118.600 0.099 0.000 2.780 126 c HA 0.361 4.931 4.570 -0.000 0.000 0.267 126 c C 1.699 175.857 174.090 0.113 0.000 1.266 126 c CA -1.087 55.304 56.329 0.104 0.000 1.709 126 c CB -2.000 40.580 42.510 0.116 0.000 1.975 126 c HN 0.144 nan 8.230 nan 0.000 0.582 127 I N 0.416 121.059 120.570 0.123 0.000 2.938 127 I HA 0.233 4.403 4.170 -0.000 0.000 0.285 127 I C 0.383 176.553 176.117 0.089 0.000 1.182 127 I CA -0.233 61.110 61.300 0.072 0.000 1.388 127 I CB 0.452 38.485 38.000 0.055 0.000 1.390 127 I HN 0.148 nan 8.210 nan 0.000 0.600 128 K N 3.640 124.105 120.400 0.109 0.000 2.382 128 K HA 0.159 4.479 4.320 -0.000 0.000 0.275 128 K C -0.077 176.631 176.600 0.180 0.000 1.009 128 K CA -0.303 56.046 56.287 0.104 0.000 0.970 128 K CB 0.662 33.192 32.500 0.049 0.000 0.934 128 K HN 0.810 nan 8.250 nan 0.000 0.479 129 S N 1.075 116.836 115.700 0.102 0.000 2.580 129 S HA 0.503 4.973 4.470 -0.000 0.000 0.266 129 S C 0.270 174.928 174.600 0.097 0.000 1.354 129 S CA 0.068 58.326 58.200 0.096 0.000 1.008 129 S CB 0.916 64.131 63.200 0.025 0.000 0.898 129 S HN 0.989 nan 8.310 nan 0.000 0.555 130 G N 0.061 108.898 108.800 0.062 0.000 2.361 130 G HA2 0.163 4.123 3.960 -0.000 0.000 0.331 130 G HA3 0.163 4.123 3.960 -0.000 0.000 0.331 130 G C -1.869 172.999 174.900 -0.054 0.000 1.324 130 G CA -1.113 43.964 45.100 -0.039 0.000 0.984 130 G HN 0.472 nan 8.290 nan 0.000 0.586 131 Y N -0.457 119.778 120.300 -0.108 0.000 2.304 131 Y HA 0.678 5.228 4.550 -0.000 0.000 0.327 131 Y C 0.349 176.143 175.900 -0.177 0.000 1.209 131 Y CA 0.428 58.501 58.100 -0.044 0.000 1.299 131 Y CB 1.111 39.521 38.460 -0.083 0.000 1.249 131 Y HN 0.556 nan 8.280 nan 0.000 0.519 132 Y N 0.974 121.345 120.300 0.118 0.000 2.609 132 Y HA 0.568 5.118 4.550 -0.000 0.000 0.342 132 Y C -0.887 175.110 175.900 0.161 0.000 1.058 132 Y CA -1.250 56.901 58.100 0.085 0.000 1.055 132 Y CB 1.533 40.035 38.460 0.071 0.000 1.292 132 Y HN 0.293 nan 8.280 nan 0.000 0.476 133 L N 2.935 124.371 121.223 0.356 0.000 2.317 133 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 133 L C -1.291 175.846 176.870 0.444 0.000 1.024 133 L CA -1.016 54.058 54.840 0.389 0.000 0.810 133 L CB 1.721 44.030 42.059 0.416 0.000 1.240 133 L HN 0.381 nan 8.230 nan 0.000 0.427 134 L N 4.403 125.891 121.223 0.442 0.000 2.316 134 L HA 0.451 4.791 4.340 -0.000 0.000 0.280 134 L C -0.297 176.854 176.870 0.469 0.000 1.006 134 L CA -0.210 54.891 54.840 0.435 0.000 0.836 134 L CB 1.296 43.556 42.059 0.334 0.000 1.221 134 L HN 0.528 nan 8.230 nan 0.000 0.418 135 R N 4.357 125.097 120.500 0.399 0.000 2.221 135 R HA 0.780 5.120 4.340 -0.000 0.000 0.327 135 R C -0.807 175.451 176.300 -0.069 0.000 1.033 135 R CA -0.142 56.000 56.100 0.071 0.000 0.887 135 R CB 0.949 31.062 30.300 -0.312 0.000 1.057 135 R HN 0.833 nan 8.270 nan 0.000 0.455 136 A N 3.936 126.499 122.820 -0.428 0.000 2.312 136 A HA 0.407 4.727 4.320 -0.000 0.000 0.326 136 A C -0.817 176.129 177.584 -1.063 0.000 1.172 136 A CA -0.488 50.887 52.037 -1.103 0.000 0.821 136 A CB 1.080 18.816 19.000 -2.108 0.000 1.166 136 A HN 0.860 nan 8.150 nan 0.000 0.493 137 E N 1.192 120.705 120.200 -1.145 0.000 2.335 137 E HA 0.355 4.705 4.350 -0.000 0.000 0.280 137 E C -1.884 174.545 176.600 -0.284 0.000 0.918 137 E CA -0.535 55.556 56.400 -0.514 0.000 0.765 137 E CB 1.522 31.057 29.700 -0.276 0.000 1.218 137 E HN 0.595 nan 8.360 nan 0.000 0.425 138 Q N 4.633 124.506 119.800 0.122 0.000 2.285 138 Q HA 0.391 4.731 4.340 -0.000 0.000 0.269 138 Q C -1.441 174.601 176.000 0.070 0.000 1.030 138 Q CA -0.666 55.238 55.803 0.168 0.000 0.788 138 Q CB 1.545 30.547 28.738 0.439 0.000 1.266 138 Q HN 0.673 nan 8.270 nan 0.000 0.438 139 I N 2.428 122.898 120.570 -0.167 0.000 2.328 139 I HA 0.371 4.541 4.170 -0.000 0.000 0.287 139 I C 0.765 176.671 176.117 -0.353 0.000 1.012 139 I CA -0.863 60.163 61.300 -0.457 0.000 1.195 139 I CB 1.730 39.344 38.000 -0.643 0.000 1.350 139 I HN 0.597 nan 8.210 nan 0.000 0.464 140 G N 6.577 115.238 108.800 -0.232 0.000 2.349 140 G HA2 0.455 4.415 3.960 -0.000 0.000 0.281 140 G HA3 0.455 4.415 3.960 -0.000 0.000 0.281 140 G C 0.328 175.077 174.900 -0.252 0.000 1.182 140 G CA -0.354 44.685 45.100 -0.101 0.000 0.899 140 G HN 0.702 nan 8.290 nan 0.000 0.455 141 L N 3.348 124.440 121.223 -0.220 0.000 2.769 141 L HA 0.143 4.483 4.340 -0.000 0.000 0.240 141 L C 1.984 178.781 176.870 -0.121 0.000 1.163 141 L CA -0.435 54.261 54.840 -0.239 0.000 0.962 141 L CB -0.120 41.778 42.059 -0.269 0.000 1.258 141 L HN 0.776 nan 8.230 nan 0.000 0.513 142 H N 0.621 119.639 119.070 -0.086 0.000 2.489 142 H HA -0.041 4.515 4.556 -0.000 0.000 0.293 142 H C 1.141 176.569 175.328 0.167 0.000 1.066 142 H CA 1.675 57.808 56.048 0.142 0.000 1.305 142 H CB -0.210 29.649 29.762 0.161 0.000 1.386 142 H HN 0.359 nan 8.280 nan 0.000 0.551 143 V N -2.962 116.738 119.914 -0.357 0.000 2.967 143 V HA 0.705 4.825 4.120 -0.000 0.000 0.364 143 V C 1.302 177.286 176.094 -0.183 0.000 1.373 143 V CA -0.083 62.096 62.300 -0.202 0.000 1.193 143 V CB 0.182 31.849 31.823 -0.259 0.000 1.236 143 V HN 0.401 nan 8.190 nan 0.000 0.582 144 A N 0.977 123.706 122.820 -0.153 0.000 2.278 144 A HA 0.146 4.466 4.320 -0.000 0.000 0.212 144 A C 1.957 179.517 177.584 -0.040 0.000 1.213 144 A CA 0.743 52.707 52.037 -0.122 0.000 0.840 144 A CB -0.073 18.838 19.000 -0.148 0.000 0.866 144 A HN 0.719 nan 8.150 nan 0.000 0.489 145 Q N -0.052 119.748 119.800 0.001 0.000 2.437 145 Q HA 0.037 4.377 4.340 -0.000 0.000 0.210 145 Q C -0.014 175.997 176.000 0.019 0.000 0.972 145 Q CA 0.988 56.810 55.803 0.032 0.000 0.903 145 Q CB -0.462 28.319 28.738 0.073 0.000 0.967 145 Q HN 0.356 nan 8.270 nan 0.000 0.486 146 S N 0.195 115.895 115.700 0.001 0.000 2.568 146 S HA 0.494 4.964 4.470 -0.000 0.000 0.302 146 S C -0.509 174.088 174.600 -0.005 0.000 1.082 146 S CA -0.815 57.386 58.200 0.002 0.000 1.009 146 S CB 2.257 65.458 63.200 0.002 0.000 1.069 146 S HN 0.125 nan 8.310 nan 0.000 0.500 147 V N 2.352 122.268 119.914 0.003 0.000 2.557 147 V HA 0.309 4.429 4.120 -0.000 0.000 0.301 147 V C 1.465 177.561 176.094 0.003 0.000 1.026 147 V CA 1.491 63.794 62.300 0.005 0.000 1.137 147 V CB -0.278 31.550 31.823 0.008 0.000 0.917 147 V HN 1.316 nan 8.190 nan 0.000 0.484 148 G N 4.114 112.918 108.800 0.008 0.000 2.159 148 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.256 148 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.256 148 G C 0.878 175.773 174.900 -0.010 0.000 0.977 148 G CA 0.429 45.537 45.100 0.013 0.000 0.652 148 G HN 1.273 nan 8.290 nan 0.000 0.531 149 G N 0.386 109.157 108.800 -0.049 0.000 2.494 149 G HA2 0.496 4.456 3.960 -0.000 0.000 0.216 149 G HA3 0.496 4.456 3.960 -0.000 0.000 0.216 149 G C 1.156 175.914 174.900 -0.236 0.000 1.140 149 G CA 1.295 46.321 45.100 -0.123 0.000 0.801 149 G HN 1.744 nan 8.290 nan 0.000 0.536 150 A N -0.055 122.650 122.820 -0.192 0.000 2.520 150 A HA 0.469 4.789 4.320 -0.000 0.000 0.235 150 A C 0.069 177.397 177.584 -0.426 0.000 1.065 150 A CA 0.288 52.129 52.037 -0.327 0.000 0.764 150 A CB 0.144 18.979 19.000 -0.274 0.000 1.002 150 A HN 0.413 nan 8.150 nan 0.000 0.502 151 Q N 0.546 119.949 119.800 -0.662 0.000 2.327 151 Q HA 0.474 4.814 4.340 -0.000 0.000 0.270 151 Q C -1.765 173.776 176.000 -0.764 0.000 1.022 151 Q CA -0.092 55.222 55.803 -0.815 0.000 0.773 151 Q CB 1.784 29.808 28.738 -1.190 0.000 1.251 151 Q HN 0.622 nan 8.270 nan 0.000 0.457 152 F N 2.044 121.698 119.950 -0.494 0.000 2.405 152 F HA 0.324 4.851 4.527 -0.000 0.000 0.355 152 F C -0.497 174.984 175.800 -0.531 0.000 1.121 152 F CA -0.519 57.243 58.000 -0.397 0.000 1.112 152 F CB 0.605 39.420 39.000 -0.307 0.000 1.126 152 F HN 0.421 nan 8.300 nan 0.000 0.481 153 Y N 4.626 125.022 120.300 0.159 0.000 2.356 153 Y HA 0.648 5.198 4.550 -0.000 0.000 0.334 153 Y C -0.111 176.056 175.900 0.444 0.000 0.958 153 Y CA -0.740 57.557 58.100 0.328 0.000 1.196 153 Y CB 0.854 39.468 38.460 0.257 0.000 1.137 153 Y HN 0.380 nan 8.280 nan 0.000 0.485 154 I N 2.005 122.906 120.570 0.552 0.000 3.074 154 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 154 I C -0.598 175.810 176.117 0.484 0.000 1.153 154 I CA -0.821 60.658 61.300 0.299 0.000 0.993 154 I CB 2.653 40.644 38.000 -0.014 0.000 1.237 154 I HN 0.531 nan 8.210 nan 0.000 0.443 155 S N 1.726 117.562 115.700 0.227 0.000 2.597 155 S HA 0.567 5.037 4.470 -0.000 0.000 0.274 155 S C -1.800 172.957 174.600 0.263 0.000 1.132 155 S CA -0.793 57.630 58.200 0.371 0.000 0.835 155 S CB 1.335 64.925 63.200 0.650 0.000 1.092 155 S HN 0.665 nan 8.310 nan 0.000 0.457 156 c N 2.221 121.028 118.600 0.344 0.000 2.441 156 c HA 0.967 5.537 4.570 -0.000 0.000 0.318 156 c C 0.710 175.041 174.090 0.402 0.000 1.222 156 c CA -0.030 56.511 56.329 0.354 0.000 1.474 156 c CB 0.479 43.168 42.510 0.299 0.000 2.125 156 c HN 1.194 nan 8.230 nan 0.000 0.479 157 A N 2.986 126.054 122.820 0.413 0.000 2.320 157 A HA 0.733 5.053 4.320 -0.000 0.000 0.334 157 A C -0.724 177.013 177.584 0.256 0.000 1.147 157 A CA -0.418 51.782 52.037 0.271 0.000 0.820 157 A CB 0.626 19.684 19.000 0.096 0.000 1.218 157 A HN 0.878 nan 8.150 nan 0.000 0.482 158 Q N 0.564 120.487 119.800 0.206 0.000 2.314 158 Q HA 0.556 4.896 4.340 -0.000 0.000 0.259 158 Q C -1.488 174.630 176.000 0.196 0.000 0.951 158 Q CA -0.342 55.593 55.803 0.221 0.000 0.909 158 Q CB 1.521 30.379 28.738 0.200 0.000 1.236 158 Q HN 0.549 nan 8.270 nan 0.000 0.444 159 L N 0.879 122.238 121.223 0.227 0.000 2.323 159 L HA 0.538 4.878 4.340 -0.000 0.000 0.265 159 L C -0.370 176.589 176.870 0.148 0.000 1.012 159 L CA -0.374 54.565 54.840 0.165 0.000 0.820 159 L CB 2.304 44.441 42.059 0.129 0.000 1.334 159 L HN 0.449 nan 8.230 nan 0.000 0.427 160 S N 0.767 116.462 115.700 -0.008 0.000 2.718 160 S HA 0.674 5.144 4.470 -0.000 0.000 0.294 160 S C -1.185 173.324 174.600 -0.152 0.000 1.157 160 S CA -0.485 57.546 58.200 -0.283 0.000 1.121 160 S CB 0.570 63.557 63.200 -0.355 0.000 1.015 160 S HN 0.275 nan 8.310 nan 0.000 0.479 161 V N 5.570 125.438 119.914 -0.075 0.000 2.370 161 V HA 0.584 4.704 4.120 -0.000 0.000 0.279 161 V C 0.653 176.725 176.094 -0.037 0.000 1.029 161 V CA -0.480 61.800 62.300 -0.033 0.000 0.870 161 V CB 1.184 32.993 31.823 -0.022 0.000 0.984 161 V HN 0.953 nan 8.190 nan 0.000 0.451 162 T N 0.432 114.959 114.554 -0.045 0.000 2.942 162 T HA 0.695 5.045 4.350 -0.000 0.000 0.289 162 T C 0.802 175.494 174.700 -0.015 0.000 1.044 162 T CA -0.076 62.004 62.100 -0.033 0.000 1.023 162 T CB 1.723 70.564 68.868 -0.044 0.000 1.123 162 T HN 1.708 nan 8.240 nan 0.000 0.512 163 G N -0.009 108.787 108.800 -0.007 0.000 2.198 163 G HA2 0.008 3.968 3.960 -0.000 0.000 0.260 163 G HA3 0.008 3.968 3.960 -0.000 0.000 0.260 163 G C 0.524 175.428 174.900 0.008 0.000 1.025 163 G CA 0.177 45.277 45.100 -0.000 0.000 0.769 163 G HN 1.244 nan 8.290 nan 0.000 0.507 164 G N -0.903 107.907 108.800 0.017 0.000 2.508 164 G HA2 0.756 4.716 3.960 -0.000 0.000 0.278 164 G HA3 0.756 4.716 3.960 -0.000 0.000 0.278 164 G C 0.921 175.839 174.900 0.030 0.000 1.389 164 G CA 0.142 45.260 45.100 0.029 0.000 1.050 164 G HN 1.169 nan 8.290 nan 0.000 0.522 165 G N -1.755 107.069 108.800 0.040 0.000 3.194 165 G HA2 0.431 4.391 3.960 -0.000 0.000 0.160 165 G HA3 0.431 4.391 3.960 -0.000 0.000 0.160 165 G C 0.556 175.475 174.900 0.032 0.000 1.267 165 G CA 0.829 45.950 45.100 0.035 0.000 0.962 165 G HN 1.401 nan 8.290 nan 0.000 0.612 166 S N -1.199 114.520 115.700 0.031 0.000 3.053 166 S HA 0.256 4.726 4.470 -0.000 0.000 0.255 166 S C -0.043 174.567 174.600 0.016 0.000 0.976 166 S CA -0.118 58.093 58.200 0.017 0.000 1.159 166 S CB 0.311 63.518 63.200 0.011 0.000 1.110 166 S HN 0.361 nan 8.310 nan 0.000 0.633 167 T N 3.070 117.647 114.554 0.038 0.000 2.794 167 T HA 0.439 4.789 4.350 -0.000 0.000 0.296 167 T C -0.423 174.254 174.700 -0.038 0.000 0.949 167 T CA 0.055 62.188 62.100 0.056 0.000 1.101 167 T CB 1.163 70.133 68.868 0.169 0.000 0.905 167 T HN 0.387 nan 8.240 nan 0.000 0.516 168 E N 4.343 124.494 120.200 -0.081 0.000 2.174 168 E HA 0.375 4.725 4.350 -0.000 0.000 0.282 168 E C -2.551 173.845 176.600 -0.340 0.000 0.992 168 E CA -2.447 53.825 56.400 -0.214 0.000 0.803 168 E CB 0.684 30.309 29.700 -0.126 0.000 1.090 168 E HN 0.214 nan 8.360 nan 0.000 0.396 169 P HA 0.154 nan 4.420 nan 0.000 0.271 169 P C -2.470 174.636 177.300 -0.322 0.000 1.233 169 P CA -0.877 61.644 63.100 -0.966 0.000 0.764 169 P CB 0.436 31.039 31.700 -1.828 0.000 0.825 170 P HA 0.114 nan 4.420 nan 0.000 0.278 170 P C -0.559 176.782 177.300 0.068 0.000 1.266 170 P CA -0.516 62.595 63.100 0.019 0.000 0.807 170 P CB 0.599 32.341 31.700 0.070 0.000 1.094 171 N N -1.277 117.464 118.700 0.068 0.000 2.714 171 N HA -0.149 4.591 4.740 -0.000 0.000 0.253 171 N C -0.344 175.240 175.510 0.123 0.000 1.024 171 N CA 0.353 53.456 53.050 0.088 0.000 0.726 171 N CB -1.003 37.546 38.487 0.105 0.000 0.908 171 N HN 0.448 nan 8.380 nan 0.000 0.542 172 K N 0.558 121.027 120.400 0.115 0.000 2.168 172 K HA 0.507 4.827 4.320 -0.000 0.000 0.258 172 K C 0.645 177.318 176.600 0.123 0.000 1.010 172 K CA -0.373 56.020 56.287 0.177 0.000 0.929 172 K CB 1.235 33.838 32.500 0.171 0.000 0.998 172 K HN 0.155 nan 8.250 nan 0.000 0.479 173 V N -2.288 117.703 119.914 0.129 0.000 3.155 173 V HA 0.873 4.993 4.120 -0.000 0.000 0.313 173 V C -0.893 175.139 176.094 -0.103 0.000 1.162 173 V CA -1.090 61.181 62.300 -0.049 0.000 1.048 173 V CB 1.691 33.401 31.823 -0.188 0.000 1.092 173 V HN 0.831 nan 8.190 nan 0.000 0.447 174 A N 0.839 123.489 122.820 -0.285 0.000 2.330 174 A HA 0.950 5.270 4.320 -0.000 0.000 0.329 174 A C -1.366 175.815 177.584 -0.673 0.000 1.135 174 A CA -0.493 51.400 52.037 -0.241 0.000 0.817 174 A CB 1.265 20.202 19.000 -0.104 0.000 1.269 174 A HN 0.881 nan 8.150 nan 0.000 0.469 175 F N 1.866 121.676 119.950 -0.233 0.000 2.553 175 F HA 0.431 4.958 4.527 -0.000 0.000 0.335 175 F C -2.084 173.554 175.800 -0.271 0.000 1.148 175 F CA -2.058 55.691 58.000 -0.418 0.000 0.963 175 F CB 2.120 40.691 39.000 -0.716 0.000 1.217 175 F HN 0.351 nan 8.300 nan 0.000 0.441 176 P HA 0.421 nan 4.420 nan 0.000 0.273 176 P C 0.515 177.699 177.300 -0.193 0.000 1.250 176 P CA 0.475 63.498 63.100 -0.130 0.000 0.793 176 P CB 1.719 33.352 31.700 -0.112 0.000 1.011 177 G N -0.355 108.314 108.800 -0.219 0.000 3.033 177 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.196 177 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.196 177 G C 1.155 175.901 174.900 -0.255 0.000 1.078 177 G CA 0.512 45.487 45.100 -0.209 0.000 0.805 177 G HN 0.653 nan 8.290 nan 0.000 0.472 178 A N -0.466 122.054 122.820 -0.499 0.000 2.014 178 A HA 0.495 4.814 4.320 -0.000 0.000 0.218 178 A C 0.833 178.353 177.584 -0.107 0.000 1.163 178 A CA 1.323 53.075 52.037 -0.474 0.000 0.652 178 A CB -0.258 18.121 19.000 -1.035 0.000 0.808 178 A HN 0.631 nan 8.150 nan 0.000 0.449 179 Y N -0.884 119.359 120.300 -0.095 0.000 2.446 179 Y HA 0.638 5.188 4.550 -0.000 0.000 0.338 179 Y C 0.449 176.322 175.900 -0.045 0.000 1.055 179 Y CA -1.995 56.086 58.100 -0.032 0.000 1.101 179 Y CB 1.362 39.809 38.460 -0.023 0.000 1.221 179 Y HN 0.014 nan 8.280 nan 0.000 0.460 180 S N 0.425 116.223 115.700 0.162 0.000 2.513 180 S HA 0.672 5.142 4.470 -0.000 0.000 0.299 180 S C 0.671 175.307 174.600 0.059 0.000 1.087 180 S CA -0.109 58.135 58.200 0.073 0.000 1.012 180 S CB 1.261 64.490 63.200 0.048 0.000 1.044 180 S HN 0.817 nan 8.310 nan 0.000 0.485 181 A N 2.551 125.393 122.820 0.037 0.000 2.178 181 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 181 A C 1.718 179.318 177.584 0.026 0.000 1.157 181 A CA 1.792 53.848 52.037 0.033 0.000 0.689 181 A CB -0.904 18.107 19.000 0.019 0.000 0.787 181 A HN 1.081 nan 8.150 nan 0.000 0.465 182 T N -3.196 111.371 114.554 0.022 0.000 3.134 182 T HA 0.171 4.521 4.350 -0.000 0.000 0.260 182 T C -0.222 174.486 174.700 0.013 0.000 1.027 182 T CA -0.386 61.724 62.100 0.016 0.000 0.913 182 T CB -0.171 68.704 68.868 0.013 0.000 1.046 182 T HN 0.157 nan 8.240 nan 0.000 0.553 183 D N 4.094 124.502 120.400 0.014 0.000 2.472 183 D HA 0.089 4.729 4.640 -0.000 0.000 0.237 183 D C -1.075 175.219 176.300 -0.009 0.000 1.141 183 D CA -1.671 52.330 54.000 0.002 0.000 0.875 183 D CB 1.451 42.248 40.800 -0.005 0.000 1.192 183 D HN 0.144 nan 8.370 nan 0.000 0.450 184 P HA -0.106 nan 4.420 nan 0.000 0.223 184 P C 0.982 178.273 177.300 -0.014 0.000 1.144 184 P CA 0.902 63.992 63.100 -0.016 0.000 0.783 184 P CB 0.326 32.008 31.700 -0.031 0.000 0.771 185 G N -1.359 107.400 108.800 -0.068 0.000 3.088 185 G HA2 0.157 4.117 3.960 -0.000 0.000 0.217 185 G HA3 0.157 4.117 3.960 -0.000 0.000 0.217 185 G C 1.343 176.284 174.900 0.068 0.000 1.159 185 G CA -0.038 45.032 45.100 -0.051 0.000 0.760 185 G HN 0.235 nan 8.290 nan 0.000 0.550 186 I N -0.740 119.831 120.570 0.001 0.000 3.443 186 I HA 0.273 4.443 4.170 -0.000 0.000 0.277 186 I C 0.126 176.238 176.117 -0.009 0.000 1.169 186 I CA -0.084 61.203 61.300 -0.022 0.000 1.419 186 I CB 0.501 38.498 38.000 -0.004 0.000 1.331 186 I HN 0.019 nan 8.210 nan 0.000 0.458 187 L N 3.263 124.491 121.223 0.009 0.000 2.270 187 L HA 0.593 4.933 4.340 -0.000 0.000 0.286 187 L C -0.688 176.199 176.870 0.027 0.000 1.059 187 L CA 0.119 54.965 54.840 0.011 0.000 0.839 187 L CB 0.570 42.637 42.059 0.014 0.000 1.221 187 L HN 0.099 nan 8.230 nan 0.000 0.431 188 I N 3.794 124.381 120.570 0.029 0.000 2.828 188 I HA 0.344 4.514 4.170 -0.000 0.000 0.295 188 I C -1.793 174.349 176.117 0.042 0.000 1.459 188 I CA -0.616 60.715 61.300 0.053 0.000 1.015 188 I CB 2.071 40.136 38.000 0.109 0.000 1.345 188 I HN 0.552 nan 8.210 nan 0.000 0.449 189 N N 7.161 125.894 118.700 0.055 0.000 2.546 189 N HA 0.339 5.079 4.740 -0.000 0.000 0.238 189 N C 0.570 176.093 175.510 0.022 0.000 0.984 189 N CA -0.543 52.552 53.050 0.074 0.000 0.935 189 N CB 1.013 39.570 38.487 0.117 0.000 1.122 189 N HN 0.713 nan 8.380 nan 0.000 0.510 190 I N 0.509 121.006 120.570 -0.122 0.000 3.564 190 I HA 0.042 4.212 4.170 -0.000 0.000 0.294 190 I C 0.036 175.985 176.117 -0.280 0.000 1.289 190 I CA 0.400 61.575 61.300 -0.209 0.000 1.325 190 I CB -0.201 37.632 38.000 -0.280 0.000 1.039 190 I HN 0.233 nan 8.210 nan 0.000 0.474 191 Y N 0.437 120.822 120.300 0.143 0.000 2.500 191 Y HA 0.268 4.818 4.550 -0.000 0.000 0.284 191 Y C 0.264 176.291 175.900 0.211 0.000 1.118 191 Y CA -0.048 58.148 58.100 0.160 0.000 1.241 191 Y CB 0.179 38.730 38.460 0.153 0.000 1.171 191 Y HN 0.223 nan 8.280 nan 0.000 0.540 192 Y N 0.556 120.974 120.300 0.198 0.000 2.348 192 Y HA 0.495 5.045 4.550 -0.000 0.000 0.321 192 Y C -3.240 172.715 175.900 0.092 0.000 1.163 192 Y CA -2.977 55.200 58.100 0.128 0.000 1.070 192 Y CB 1.427 39.959 38.460 0.120 0.000 1.250 192 Y HN -0.188 nan 8.280 nan 0.000 0.425 193 P HA 0.208 nan 4.420 nan 0.000 0.278 193 P C -0.938 176.249 177.300 -0.189 0.000 1.238 193 P CA -0.423 62.257 63.100 -0.700 0.000 0.794 193 P CB 1.287 32.614 31.700 -0.622 0.000 0.955 194 V N 5.076 124.957 119.914 -0.055 0.000 2.509 194 V HA 0.065 4.185 4.120 -0.000 0.000 0.297 194 V C -1.985 174.113 176.094 0.007 0.000 1.014 194 V CA -1.179 61.135 62.300 0.023 0.000 1.127 194 V CB -0.188 31.675 31.823 0.067 0.000 0.925 194 V HN 0.545 nan 8.190 nan 0.000 0.480 195 P HA 0.189 nan 4.420 nan 0.000 0.269 195 P C 0.422 177.744 177.300 0.037 0.000 1.209 195 P CA 0.120 63.247 63.100 0.045 0.000 0.776 195 P CB 0.561 32.339 31.700 0.129 0.000 0.876 196 T N -2.917 111.551 114.554 -0.143 0.000 3.044 196 T HA 0.288 4.638 4.350 -0.000 0.000 0.260 196 T C 0.331 174.448 174.700 -0.972 0.000 1.019 196 T CA -0.142 61.717 62.100 -0.402 0.000 0.921 196 T CB -0.312 68.401 68.868 -0.257 0.000 1.053 196 T HN 0.471 nan 8.240 nan 0.000 0.533 197 S N 0.096 115.432 115.700 -0.607 0.000 2.570 197 S HA 0.689 5.159 4.470 -0.000 0.000 0.270 197 S C -1.948 172.700 174.600 0.081 0.000 1.149 197 S CA -0.973 56.940 58.200 -0.480 0.000 0.837 197 S CB 2.111 65.154 63.200 -0.262 0.000 1.124 197 S HN 0.304 nan 8.310 nan 0.000 0.465 198 Y N 1.056 121.427 120.300 0.117 0.000 2.396 198 Y HA 0.516 5.066 4.550 -0.000 0.000 0.332 198 Y C -0.971 175.037 175.900 0.179 0.000 1.034 198 Y CA -0.447 57.782 58.100 0.215 0.000 1.057 198 Y CB 1.937 40.600 38.460 0.339 0.000 1.220 198 Y HN 0.952 nan 8.280 nan 0.000 0.440 199 Q N 5.197 124.679 119.800 -0.531 0.000 2.430 199 Q HA 0.367 4.707 4.340 -0.000 0.000 0.245 199 Q C -1.090 174.519 176.000 -0.653 0.000 1.021 199 Q CA -0.584 54.971 55.803 -0.413 0.000 0.867 199 Q CB 0.258 28.872 28.738 -0.206 0.000 1.210 199 Q HN 0.779 nan 8.270 nan 0.000 0.487 200 N N 5.707 124.166 118.700 -0.401 0.000 2.411 200 N HA 0.072 4.812 4.740 -0.000 0.000 0.261 200 N C -2.335 173.130 175.510 -0.074 0.000 1.248 200 N CA -0.426 52.515 53.050 -0.182 0.000 0.885 200 N CB 0.456 38.980 38.487 0.061 0.000 1.062 200 N HN 0.467 nan 8.380 nan 0.000 0.471 201 P HA 0.257 nan 4.420 nan 0.000 0.272 201 P C 0.485 177.965 177.300 0.299 0.000 1.230 201 P CA -0.054 63.045 63.100 -0.001 0.000 0.788 201 P CB 0.704 32.211 31.700 -0.321 0.000 0.949 202 G N 1.236 110.302 108.800 0.444 0.000 2.685 202 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.387 202 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.387 202 G C -2.906 172.180 174.900 0.310 0.000 1.324 202 G CA -0.571 44.848 45.100 0.532 0.000 0.878 202 G HN 0.660 nan 8.290 nan 0.000 0.527 203 P HA 0.556 nan 4.420 nan 0.000 0.275 203 P C 0.384 177.790 177.300 0.177 0.000 1.266 203 P CA 0.456 63.682 63.100 0.210 0.000 0.793 203 P CB 0.556 32.392 31.700 0.228 0.000 1.074 204 A N 0.752 123.661 122.820 0.149 0.000 2.406 204 A HA 0.240 4.560 4.320 -0.000 0.000 0.243 204 A C 0.321 177.994 177.584 0.148 0.000 1.082 204 A CA -0.465 51.649 52.037 0.128 0.000 0.786 204 A CB -0.316 18.749 19.000 0.109 0.000 1.029 204 A HN 0.363 nan 8.150 nan 0.000 0.495 205 V N 1.738 121.723 119.914 0.119 0.000 2.655 205 V HA 0.069 4.189 4.120 -0.000 0.000 0.300 205 V C 0.186 176.399 176.094 0.199 0.000 1.044 205 V CA 0.364 62.745 62.300 0.136 0.000 1.095 205 V CB 0.095 31.967 31.823 0.082 0.000 0.952 205 V HN 0.662 nan 8.190 nan 0.000 0.485 206 F N 5.761 125.803 119.950 0.153 0.000 2.420 206 F HA 0.548 5.075 4.527 -0.000 0.000 0.352 206 F C 0.464 176.337 175.800 0.122 0.000 1.108 206 F CA -0.030 58.060 58.000 0.151 0.000 1.162 206 F CB 0.946 40.088 39.000 0.235 0.000 1.118 206 F HN 0.543 nan 8.300 nan 0.000 0.510 207 S N 5.418 120.655 115.700 -0.771 0.000 2.541 207 S HA 0.643 5.113 4.470 -0.000 0.000 0.280 207 S C -0.555 173.574 174.600 -0.787 0.000 1.112 207 S CA -0.940 56.916 58.200 -0.573 0.000 0.925 207 S CB 0.542 63.604 63.200 -0.230 0.000 1.067 207 S HN 0.811 nan 8.310 nan 0.000 0.479 208 c N 0.000 118.314 118.600 -0.477 0.000 2.653 208 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 208 c CA 0.000 56.154 56.329 -0.291 0.000 1.963 208 c CB 0.000 42.448 42.510 -0.103 0.000 2.134 208 c HN 0.000 nan 8.230 nan 0.000 0.568