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 2c9t_1_G DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 1 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 2 A N 2.300 125.104 122.820 -0.026 0.000 1.865 2 A HA -0.183 4.137 4.320 0.001 0.000 0.217 2 A C 1.919 179.481 177.584 -0.037 0.000 1.191 2 A CA 2.039 54.057 52.037 -0.030 0.000 0.623 2 A CB -0.726 18.259 19.000 -0.024 0.000 0.826 2 A HN 0.389 nan 8.150 nan 0.000 0.444 3 N N -0.390 118.293 118.700 -0.028 0.000 2.166 3 N HA -0.124 4.617 4.740 0.001 0.000 0.186 3 N C 1.602 177.079 175.510 -0.056 0.000 1.019 3 N CA 1.469 54.513 53.050 -0.010 0.000 0.856 3 N CB -0.516 37.981 38.487 0.016 0.000 0.993 3 N HN 0.404 nan 8.380 nan 0.000 0.426 4 L N 1.002 122.159 121.223 -0.110 0.000 2.056 4 L HA 0.038 4.378 4.340 0.001 0.000 0.207 4 L C 2.150 178.862 176.870 -0.263 0.000 1.078 4 L CA 1.298 55.996 54.840 -0.237 0.000 0.749 4 L CB -0.506 41.451 42.059 -0.170 0.000 0.901 4 L HN 0.095 nan 8.230 nan 0.000 0.433 5 M N -1.171 118.340 119.600 -0.149 0.000 2.108 5 M HA -0.238 4.243 4.480 0.001 0.000 0.261 5 M C 2.481 178.703 176.300 -0.131 0.000 1.066 5 M CA 1.738 56.965 55.300 -0.121 0.000 1.107 5 M CB -0.321 32.240 32.600 -0.065 0.000 1.356 5 M HN 0.206 nan 8.290 nan 0.000 0.406 6 R N 0.275 120.717 120.500 -0.097 0.000 2.075 6 R HA -0.161 4.179 4.340 0.001 0.000 0.232 6 R C 2.129 178.385 176.300 -0.073 0.000 1.126 6 R CA 1.240 57.315 56.100 -0.043 0.000 0.963 6 R CB -0.304 30.004 30.300 0.014 0.000 0.858 6 R HN 0.242 nan 8.270 nan 0.000 0.435 7 L N 1.558 122.641 121.223 -0.233 0.000 2.017 7 L HA -0.173 4.167 4.340 0.001 0.000 0.208 7 L C 1.732 178.127 176.870 -0.792 0.000 1.073 7 L CA 1.898 56.300 54.840 -0.731 0.000 0.745 7 L CB -0.327 41.033 42.059 -1.165 0.000 0.894 7 L HN 0.036 nan 8.230 nan 0.000 0.432 8 K N -1.033 118.933 120.400 -0.722 0.000 2.026 8 K HA -0.159 4.161 4.320 0.001 0.000 0.208 8 K C 2.330 178.711 176.600 -0.365 0.000 1.048 8 K CA 1.506 57.389 56.287 -0.674 0.000 0.929 8 K CB -0.438 31.876 32.500 -0.309 0.000 0.713 8 K HN 0.428 nan 8.250 nan 0.000 0.439 9 S N 1.382 116.969 115.700 -0.188 0.000 2.359 9 S HA -0.203 4.268 4.470 0.001 0.000 0.224 9 S C 1.539 176.087 174.600 -0.086 0.000 1.035 9 S CA 1.812 59.971 58.200 -0.068 0.000 1.018 9 S CB -0.319 62.855 63.200 -0.042 0.000 0.876 9 S HN 0.177 nan 8.310 nan 0.000 0.448 10 D N 1.223 121.542 120.400 -0.134 0.000 2.104 10 D HA -0.068 4.572 4.640 0.001 0.000 0.194 10 D C 1.997 178.201 176.300 -0.159 0.000 0.994 10 D CA 1.269 55.211 54.000 -0.098 0.000 0.830 10 D CB -0.527 40.256 40.800 -0.029 0.000 0.959 10 D HN 0.412 nan 8.370 nan 0.000 0.452 11 L N -0.691 120.305 121.223 -0.378 0.000 2.141 11 L HA -0.117 4.224 4.340 0.001 0.000 0.209 11 L C 1.963 178.724 176.870 -0.181 0.000 1.094 11 L CA 0.760 55.361 54.840 -0.398 0.000 0.763 11 L CB -0.153 41.455 42.059 -0.751 0.000 0.908 11 L HN -0.018 nan 8.230 nan 0.000 0.437 12 F N -1.174 118.773 119.950 -0.004 0.000 2.602 12 F HA 0.114 4.641 4.527 0.001 0.000 0.284 12 F C 1.695 177.511 175.800 0.026 0.000 1.111 12 F CA 0.041 58.057 58.000 0.026 0.000 1.405 12 F CB -0.383 38.628 39.000 0.018 0.000 1.121 12 F HN 0.027 nan 8.300 nan 0.000 0.603 13 N N -0.180 118.627 118.700 0.178 0.000 2.203 13 N HA 0.119 4.860 4.740 0.001 0.000 0.207 13 N C 1.294 176.850 175.510 0.077 0.000 1.130 13 N CA 0.130 53.249 53.050 0.115 0.000 0.861 13 N CB 0.117 38.654 38.487 0.082 0.000 1.005 13 N HN 0.231 nan 8.380 nan 0.000 0.507 14 R N -0.925 119.619 120.500 0.072 0.000 2.282 14 R HA 0.263 4.603 4.340 0.001 0.000 0.195 14 R C 0.233 176.572 176.300 0.064 0.000 0.909 14 R CA 0.154 56.287 56.100 0.056 0.000 1.039 14 R CB 0.616 30.942 30.300 0.043 0.000 1.015 14 R HN -0.065 nan 8.270 nan 0.000 0.513 15 S N 0.447 116.198 115.700 0.085 0.000 2.627 15 S HA 0.525 4.996 4.470 0.001 0.000 0.283 15 S C -2.603 172.056 174.600 0.098 0.000 1.127 15 S CA -1.572 56.680 58.200 0.086 0.000 0.863 15 S CB 1.401 64.656 63.200 0.093 0.000 1.121 15 S HN -0.163 nan 8.310 nan 0.000 0.479 16 P HA 0.163 nan 4.420 nan 0.000 0.269 16 P C -0.266 177.109 177.300 0.125 0.000 1.215 16 P CA -0.224 62.930 63.100 0.090 0.000 0.780 16 P CB 0.257 31.998 31.700 0.069 0.000 0.898 17 M N 2.059 121.741 119.600 0.137 0.000 2.232 17 M HA 0.069 4.549 4.480 0.001 0.000 0.321 17 M C -0.168 176.256 176.300 0.208 0.000 1.101 17 M CA -0.436 54.981 55.300 0.194 0.000 1.181 17 M CB 0.143 32.857 32.600 0.191 0.000 1.432 17 M HN 0.304 nan 8.290 nan 0.000 0.457 18 Y N 5.891 126.257 120.300 0.110 0.000 2.865 18 Y HA 0.020 4.570 4.550 0.001 0.000 0.338 18 Y C -1.625 174.279 175.900 0.007 0.000 1.269 18 Y CA -0.991 57.126 58.100 0.028 0.000 1.585 18 Y CB 0.089 38.554 38.460 0.008 0.000 1.224 18 Y HN 0.420 nan 8.280 nan 0.000 0.554 19 P HA 0.204 nan 4.420 nan 0.000 0.255 19 P C 0.279 177.254 177.300 -0.541 0.000 1.301 19 P CA 1.013 63.911 63.100 -0.337 0.000 0.817 19 P CB -0.135 31.441 31.700 -0.207 0.000 1.259 20 G N 1.424 109.389 108.800 -1.392 0.000 2.756 20 G HA2 -0.122 3.838 3.960 0.001 0.000 0.678 20 G HA3 -0.122 3.838 3.960 0.001 0.000 0.678 20 G C -3.080 171.212 174.900 -1.012 0.000 1.349 20 G CA -0.783 43.511 45.100 -1.343 0.000 0.847 20 G HN 0.102 nan 8.290 nan 0.000 0.548 21 P HA 0.499 nan 4.420 nan 0.000 0.274 21 P C 0.349 177.562 177.300 -0.144 0.000 1.246 21 P CA 0.610 63.491 63.100 -0.365 0.000 0.795 21 P CB 1.155 32.618 31.700 -0.395 0.000 1.006 22 T N -3.429 111.092 114.554 -0.054 0.000 2.838 22 T HA 0.384 4.734 4.350 0.001 0.000 0.292 22 T C 1.023 175.746 174.700 0.037 0.000 1.113 22 T CA -0.840 61.280 62.100 0.034 0.000 1.008 22 T CB 1.280 70.157 68.868 0.015 0.000 1.259 22 T HN 0.143 nan 8.240 nan 0.000 0.520 23 K N 0.335 120.769 120.400 0.057 0.000 2.074 23 K HA -0.122 4.198 4.320 0.001 0.000 0.209 23 K C 1.558 178.144 176.600 -0.023 0.000 1.048 23 K CA 1.954 58.255 56.287 0.024 0.000 0.926 23 K CB -0.256 32.247 32.500 0.005 0.000 0.713 23 K HN 0.514 nan 8.250 nan 0.000 0.444 24 D N 0.904 121.295 120.400 -0.015 0.000 2.178 24 D HA -0.083 4.557 4.640 0.001 0.000 0.202 24 D C -0.008 176.283 176.300 -0.015 0.000 0.974 24 D CA 1.122 55.109 54.000 -0.022 0.000 0.841 24 D CB 0.044 40.836 40.800 -0.013 0.000 0.953 24 D HN 0.219 nan 8.370 nan 0.000 0.478 25 D N 0.744 121.139 120.400 -0.008 0.000 2.513 25 D HA 0.182 4.823 4.640 0.001 0.000 0.295 25 D C -2.450 173.847 176.300 -0.005 0.000 1.202 25 D CA -1.126 52.875 54.000 0.002 0.000 0.849 25 D CB 1.966 42.779 40.800 0.022 0.000 1.116 25 D HN 0.118 nan 8.370 nan 0.000 0.502 26 P HA 0.350 nan 4.420 nan 0.000 0.276 26 P C -0.452 176.844 177.300 -0.006 0.000 1.261 26 P CA -0.757 62.340 63.100 -0.005 0.000 0.800 26 P CB 1.499 33.214 31.700 0.024 0.000 1.066 27 L N 0.093 121.309 121.223 -0.012 0.000 2.445 27 L HA 0.490 4.831 4.340 0.001 0.000 0.262 27 L C -0.792 176.108 176.870 0.051 0.000 0.974 27 L CA -0.095 54.751 54.840 0.009 0.000 0.822 27 L CB 2.145 44.175 42.059 -0.047 0.000 1.339 27 L HN 0.249 nan 8.230 nan 0.000 0.409 28 T N 3.415 118.022 114.554 0.088 0.000 2.767 28 T HA 0.629 4.979 4.350 0.001 0.000 0.284 28 T C -0.711 174.091 174.700 0.170 0.000 0.973 28 T CA -0.354 61.809 62.100 0.104 0.000 0.996 28 T CB 1.247 70.163 68.868 0.081 0.000 0.927 28 T HN 0.331 nan 8.240 nan 0.000 0.456 29 V N 3.979 123.990 119.914 0.161 0.000 2.384 29 V HA 0.400 4.520 4.120 0.001 0.000 0.287 29 V C 0.313 176.492 176.094 0.142 0.000 1.020 29 V CA -0.767 61.658 62.300 0.209 0.000 0.850 29 V CB 1.764 33.692 31.823 0.175 0.000 0.987 29 V HN 0.945 nan 8.190 nan 0.000 0.436 30 T N 6.751 121.388 114.554 0.139 0.000 2.767 30 T HA 0.556 4.907 4.350 0.001 0.000 0.288 30 T C -0.356 174.363 174.700 0.031 0.000 0.963 30 T CA -0.208 61.933 62.100 0.068 0.000 1.019 30 T CB 0.802 69.697 68.868 0.044 0.000 0.923 30 T HN 0.339 nan 8.240 nan 0.000 0.468 31 L N 2.932 124.141 121.223 -0.024 0.000 2.329 31 L HA 0.787 5.127 4.340 0.001 0.000 0.279 31 L C 0.386 177.148 176.870 -0.181 0.000 1.014 31 L CA -0.483 54.271 54.840 -0.143 0.000 0.814 31 L CB 1.539 43.522 42.059 -0.128 0.000 1.257 31 L HN 0.808 nan 8.230 nan 0.000 0.424 32 G N 2.551 111.150 108.800 -0.334 0.000 2.667 32 G HA2 0.624 4.584 3.960 0.001 0.000 0.298 32 G HA3 0.624 4.584 3.960 0.001 0.000 0.298 32 G C -1.804 172.798 174.900 -0.496 0.000 1.377 32 G CA -0.369 44.583 45.100 -0.247 0.000 0.964 32 G HN 0.299 nan 8.290 nan 0.000 0.493 33 F N 0.479 120.337 119.950 -0.153 0.000 2.482 33 F HA 0.501 5.028 4.527 0.000 0.000 0.331 33 F C 0.546 176.302 175.800 -0.074 0.000 1.115 33 F CA -0.633 57.268 58.000 -0.166 0.000 0.955 33 F CB 2.918 41.726 39.000 -0.320 0.000 1.136 33 F HN 0.209 nan 8.300 nan 0.000 0.452 34 T N 4.982 119.612 114.554 0.126 0.000 2.801 34 T HA 0.318 4.669 4.350 0.001 0.000 0.306 34 T C -0.648 174.083 174.700 0.052 0.000 1.020 34 T CA -0.374 61.757 62.100 0.050 0.000 0.948 34 T CB 0.402 69.262 68.868 -0.014 0.000 0.962 34 T HN 0.297 nan 8.240 nan 0.000 0.465 35 L N 3.871 125.148 121.223 0.090 0.000 2.313 35 L HA 0.331 4.671 4.340 0.001 0.000 0.282 35 L C 1.147 178.123 176.870 0.177 0.000 1.092 35 L CA 0.480 55.416 54.840 0.160 0.000 0.831 35 L CB 0.863 43.015 42.059 0.155 0.000 1.159 35 L HN 0.618 nan 8.230 nan 0.000 0.442 36 Q N 1.743 121.578 119.800 0.058 0.000 2.396 36 Q HA 0.156 4.496 4.340 0.001 0.000 0.220 36 Q C -0.631 175.205 176.000 -0.273 0.000 0.900 36 Q CA 0.326 56.061 55.803 -0.113 0.000 0.925 36 Q CB 0.785 29.377 28.738 -0.242 0.000 1.065 36 Q HN 0.748 nan 8.270 nan 0.000 0.535 37 D N -0.950 119.381 120.400 -0.114 0.000 2.687 37 D HA 0.207 4.847 4.640 0.001 0.000 0.213 37 D C -1.571 174.799 176.300 0.116 0.000 1.218 37 D CA -0.296 53.591 54.000 -0.187 0.000 0.768 37 D CB 1.155 41.864 40.800 -0.151 0.000 1.855 37 D HN -0.004 nan 8.370 nan 0.000 0.508 38 I N 3.831 124.543 120.570 0.236 0.000 2.291 38 I HA 0.157 4.327 4.170 0.001 0.000 0.292 38 I C 1.449 177.671 176.117 0.174 0.000 1.064 38 I CA -0.428 60.933 61.300 0.102 0.000 1.269 38 I CB 1.427 39.345 38.000 -0.137 0.000 1.418 38 I HN 0.264 nan 8.210 nan 0.000 0.485 39 V N 5.196 125.173 119.914 0.104 0.000 2.500 39 V HA 0.041 4.162 4.120 0.001 0.000 0.243 39 V C 0.742 176.940 176.094 0.174 0.000 1.039 39 V CA 1.096 63.472 62.300 0.127 0.000 1.053 39 V CB -0.302 31.555 31.823 0.057 0.000 0.695 39 V HN 0.695 nan 8.190 nan 0.000 0.463 40 K N -0.555 119.907 120.400 0.103 0.000 2.527 40 K HA 0.616 4.936 4.320 0.001 0.000 0.260 40 K C -2.095 174.500 176.600 -0.009 0.000 0.937 40 K CA -0.408 55.938 56.287 0.100 0.000 0.826 40 K CB 2.871 35.409 32.500 0.063 0.000 1.359 40 K HN -0.086 nan 8.250 nan 0.000 0.434 41 V N 2.256 122.186 119.914 0.026 0.000 2.735 41 V HA 0.387 4.507 4.120 0.001 0.000 0.310 41 V C -1.397 174.712 176.094 0.025 0.000 1.061 41 V CA -0.626 61.660 62.300 -0.024 0.000 0.913 41 V CB 1.962 33.766 31.823 -0.032 0.000 1.005 41 V HN 0.819 nan 8.190 nan 0.000 0.428 42 D N 1.995 122.390 120.400 -0.009 0.000 2.421 42 D HA 0.237 4.878 4.640 0.001 0.000 0.254 42 D C 0.846 177.140 176.300 -0.011 0.000 1.238 42 D CA -0.048 53.952 54.000 -0.001 0.000 0.919 42 D CB 1.999 42.792 40.800 -0.011 0.000 1.152 42 D HN 0.525 nan 8.370 nan 0.000 0.552 43 S N 1.206 116.910 115.700 0.006 0.000 2.561 43 S HA -0.104 4.366 4.470 0.001 0.000 0.225 43 S C 1.648 176.246 174.600 -0.004 0.000 0.977 43 S CA 0.753 58.953 58.200 0.000 0.000 0.926 43 S CB -0.087 63.120 63.200 0.012 0.000 0.769 43 S HN 0.322 nan 8.310 nan 0.000 0.533 44 S N 1.427 117.126 115.700 -0.002 0.000 2.496 44 S HA -0.005 4.466 4.470 0.001 0.000 0.224 44 S C 1.600 176.194 174.600 -0.010 0.000 0.996 44 S CA 0.769 58.967 58.200 -0.003 0.000 0.927 44 S CB -0.612 62.589 63.200 0.001 0.000 0.774 44 S HN 0.738 nan 8.310 nan 0.000 0.524 45 T N -2.609 111.934 114.554 -0.017 0.000 3.016 45 T HA 0.285 4.636 4.350 0.001 0.000 0.271 45 T C 0.080 174.757 174.700 -0.040 0.000 0.968 45 T CA -0.159 61.927 62.100 -0.024 0.000 0.891 45 T CB -0.433 68.421 68.868 -0.022 0.000 1.149 45 T HN 0.213 nan 8.240 nan 0.000 0.524 46 N N 2.293 120.964 118.700 -0.048 0.000 2.714 46 N HA -0.129 4.612 4.740 0.001 0.000 0.253 46 N C -0.955 174.481 175.510 -0.124 0.000 1.024 46 N CA 0.840 53.845 53.050 -0.075 0.000 0.726 46 N CB -1.262 37.190 38.487 -0.058 0.000 0.908 46 N HN 0.763 nan 8.380 nan 0.000 0.542 47 E N -0.690 119.431 120.200 -0.132 0.000 2.238 47 E HA 0.676 5.026 4.350 0.001 0.000 0.267 47 E C -0.525 175.946 176.600 -0.214 0.000 0.887 47 E CA -0.907 55.383 56.400 -0.183 0.000 0.769 47 E CB 2.299 31.941 29.700 -0.096 0.000 1.187 47 E HN -0.036 nan 8.360 nan 0.000 0.416 48 V N 2.264 121.961 119.914 -0.362 0.000 2.735 48 V HA 0.297 4.417 4.120 0.001 0.000 0.310 48 V C -1.109 174.943 176.094 -0.071 0.000 1.061 48 V CA -0.954 61.182 62.300 -0.273 0.000 0.913 48 V CB 2.217 33.811 31.823 -0.383 0.000 1.005 48 V HN 0.635 nan 8.190 nan 0.000 0.428 49 D N 4.107 124.512 120.400 0.008 0.000 2.344 49 D HA 0.636 5.277 4.640 0.001 0.000 0.239 49 D C -0.618 175.749 176.300 0.111 0.000 1.064 49 D CA -0.062 53.994 54.000 0.093 0.000 0.829 49 D CB 1.849 42.680 40.800 0.051 0.000 1.129 49 D HN 0.287 nan 8.370 nan 0.000 0.506 50 L N 1.180 122.517 121.223 0.191 0.000 2.334 50 L HA 0.630 4.970 4.340 0.001 0.000 0.273 50 L C -0.403 176.537 176.870 0.115 0.000 1.013 50 L CA -1.233 53.719 54.840 0.187 0.000 0.816 50 L CB 1.997 44.235 42.059 0.297 0.000 1.278 50 L HN -0.025 nan 8.230 nan 0.000 0.431 51 V N 2.637 122.594 119.914 0.071 0.000 2.448 51 V HA 0.540 4.660 4.120 0.001 0.000 0.295 51 V C -0.965 175.144 176.094 0.026 0.000 1.025 51 V CA -0.533 61.736 62.300 -0.053 0.000 0.859 51 V CB 1.286 33.074 31.823 -0.058 0.000 0.988 51 V HN 0.685 nan 8.190 nan 0.000 0.431 52 Y N 3.271 123.612 120.300 0.067 0.000 2.638 52 Y HA 0.775 5.326 4.550 0.001 0.000 0.335 52 Y C -1.895 174.137 175.900 0.221 0.000 1.155 52 Y CA -1.902 56.233 58.100 0.059 0.000 1.046 52 Y CB 1.167 39.704 38.460 0.128 0.000 1.303 52 Y HN 0.404 nan 8.280 nan 0.000 0.460 53 Y N 0.926 121.356 120.300 0.216 0.000 2.328 53 Y HA 0.428 4.978 4.550 0.001 0.000 0.337 53 Y C -0.022 175.929 175.900 0.085 0.000 1.008 53 Y CA -1.894 56.250 58.100 0.074 0.000 1.129 53 Y CB 1.608 40.062 38.460 -0.010 0.000 1.185 53 Y HN 0.738 nan 8.280 nan 0.000 0.476 54 E N 3.605 123.875 120.200 0.118 0.000 2.035 54 E HA 0.205 4.555 4.350 0.001 0.000 0.271 54 E C -0.989 175.432 176.600 -0.299 0.000 0.953 54 E CA -0.522 55.714 56.400 -0.272 0.000 0.777 54 E CB 0.531 30.104 29.700 -0.212 0.000 1.104 54 E HN 0.680 nan 8.360 nan 0.000 0.408 55 Q N 2.963 122.582 119.800 -0.301 0.000 2.297 55 Q HA 0.102 4.442 4.340 0.001 0.000 0.267 55 Q C -0.643 175.258 176.000 -0.165 0.000 1.006 55 Q CA 0.445 56.131 55.803 -0.195 0.000 0.896 55 Q CB 1.064 29.721 28.738 -0.134 0.000 1.186 55 Q HN 0.449 nan 8.270 nan 0.000 0.392 56 Q N 2.509 122.298 119.800 -0.018 0.000 2.337 56 Q HA 0.585 4.926 4.340 0.001 0.000 0.270 56 Q C -0.998 175.147 176.000 0.241 0.000 1.043 56 Q CA -0.646 55.262 55.803 0.174 0.000 0.794 56 Q CB 2.442 31.394 28.738 0.357 0.000 1.281 56 Q HN 0.387 nan 8.270 nan 0.000 0.446 57 R N 1.549 122.201 120.500 0.252 0.000 2.628 57 R HA 0.702 5.042 4.340 0.001 0.000 0.288 57 R C -1.410 175.104 176.300 0.357 0.000 0.980 57 R CA -0.633 55.531 56.100 0.106 0.000 0.891 57 R CB 1.605 31.901 30.300 -0.007 0.000 1.188 57 R HN 0.761 nan 8.270 nan 0.000 0.450 58 W N 0.684 122.014 121.300 0.051 0.000 2.961 58 W HA 0.620 5.280 4.660 0.000 0.000 0.368 58 W C -1.806 174.721 176.519 0.013 0.000 1.213 58 W CA -1.123 56.256 57.345 0.056 0.000 1.173 58 W CB 1.076 30.623 29.460 0.145 0.000 1.487 58 W HN 0.410 nan 8.180 nan 0.000 0.585 59 K N 1.560 122.034 120.400 0.124 0.000 2.553 59 K HA 0.611 4.931 4.320 0.001 0.000 0.250 59 K C -2.102 174.500 176.600 0.003 0.000 0.953 59 K CA -0.600 55.661 56.287 -0.045 0.000 0.800 59 K CB 1.629 34.085 32.500 -0.073 0.000 1.243 59 K HN 0.737 nan 8.250 nan 0.000 0.435 60 L N 4.150 125.335 121.223 -0.063 0.000 2.341 60 L HA 0.360 4.700 4.340 0.001 0.000 0.278 60 L C 0.796 177.599 176.870 -0.111 0.000 1.005 60 L CA -1.152 53.596 54.840 -0.154 0.000 0.818 60 L CB 1.630 43.530 42.059 -0.265 0.000 1.259 60 L HN 0.719 nan 8.230 nan 0.000 0.418 61 N N 0.906 119.545 118.700 -0.102 0.000 2.094 61 N HA -0.180 4.560 4.740 0.001 0.000 0.191 61 N C 1.768 177.266 175.510 -0.020 0.000 1.023 61 N CA 1.754 54.774 53.050 -0.051 0.000 0.857 61 N CB -0.135 38.334 38.487 -0.030 0.000 1.013 61 N HN 0.742 nan 8.380 nan 0.000 0.426 62 S N 0.016 115.696 115.700 -0.033 0.000 2.547 62 S HA 0.041 4.511 4.470 0.001 0.000 0.235 62 S C 1.585 176.222 174.600 0.062 0.000 0.980 62 S CA 0.389 58.602 58.200 0.022 0.000 0.941 62 S CB -0.321 62.898 63.200 0.030 0.000 0.763 62 S HN 0.266 nan 8.310 nan 0.000 0.532 63 L N 0.284 121.544 121.223 0.061 0.000 2.667 63 L HA 0.381 4.721 4.340 0.001 0.000 0.232 63 L C 0.483 177.494 176.870 0.234 0.000 1.138 63 L CA -0.163 54.769 54.840 0.153 0.000 0.921 63 L CB -0.294 41.851 42.059 0.143 0.000 1.180 63 L HN 0.280 nan 8.230 nan 0.000 0.487 64 M N 0.444 120.117 119.600 0.122 0.000 2.233 64 M HA 0.202 4.682 4.480 0.001 0.000 0.350 64 M C -0.582 175.877 176.300 0.264 0.000 1.176 64 M CA 0.240 55.582 55.300 0.069 0.000 1.150 64 M CB 0.588 33.182 32.600 -0.011 0.000 1.530 64 M HN 0.139 nan 8.290 nan 0.000 0.459 65 W N 0.960 122.274 121.300 0.025 0.000 3.075 65 W HA 0.551 5.212 4.660 0.001 0.000 0.334 65 W C -1.733 174.848 176.519 0.104 0.000 1.243 65 W CA -1.041 56.321 57.345 0.029 0.000 1.170 65 W CB 0.560 29.935 29.460 -0.141 0.000 1.452 65 W HN 0.415 nan 8.180 nan 0.000 0.572 66 D N 2.114 122.706 120.400 0.319 0.000 2.347 66 D HA 0.342 4.982 4.640 0.001 0.000 0.235 66 D C -1.498 175.024 176.300 0.370 0.000 1.149 66 D CA -2.525 51.588 54.000 0.188 0.000 0.850 66 D CB 1.832 42.734 40.800 0.169 0.000 1.061 66 D HN 0.034 nan 8.370 nan 0.000 0.487 67 P HA -0.145 nan 4.420 nan 0.000 0.217 67 P C 0.866 178.291 177.300 0.209 0.000 1.148 67 P CA 1.005 64.250 63.100 0.242 0.000 0.834 67 P CB 0.221 31.871 31.700 -0.082 0.000 0.783 68 N N -0.408 118.355 118.700 0.105 0.000 2.381 68 N HA -0.118 4.622 4.740 0.001 0.000 0.182 68 N C 1.213 176.738 175.510 0.025 0.000 1.025 68 N CA 0.882 53.962 53.050 0.049 0.000 0.888 68 N CB -0.227 38.269 38.487 0.014 0.000 0.965 68 N HN 0.421 nan 8.380 nan 0.000 0.438 69 E N -0.337 119.890 120.200 0.045 0.000 2.502 69 E HA -0.043 4.307 4.350 0.001 0.000 0.194 69 E C -0.230 176.087 176.600 -0.471 0.000 1.062 69 E CA 0.419 56.707 56.400 -0.187 0.000 0.867 69 E CB 0.165 29.726 29.700 -0.232 0.000 0.888 69 E HN 0.442 nan 8.360 nan 0.000 0.510 70 Y N -0.278 120.045 120.300 0.040 0.000 2.614 70 Y HA 0.292 4.843 4.550 0.000 0.000 0.296 70 Y C 0.887 176.787 175.900 -0.000 0.000 0.942 70 Y CA -0.417 57.672 58.100 -0.018 0.000 1.111 70 Y CB 1.195 39.598 38.460 -0.096 0.000 1.182 70 Y HN 0.035 nan 8.280 nan 0.000 0.624 71 G N 1.287 110.132 108.800 0.075 0.000 2.258 71 G HA2 -0.395 3.566 3.960 0.001 0.000 0.274 71 G HA3 -0.395 3.566 3.960 0.001 0.000 0.274 71 G C 0.379 175.328 174.900 0.081 0.000 1.021 71 G CA 0.610 45.743 45.100 0.056 0.000 0.798 71 G HN 0.610 nan 8.290 nan 0.000 0.507 72 N N -2.028 116.738 118.700 0.110 0.000 2.741 72 N HA -0.184 4.557 4.740 0.001 0.000 0.250 72 N C 0.549 176.143 175.510 0.140 0.000 1.115 72 N CA 1.475 54.584 53.050 0.098 0.000 0.724 72 N CB -1.507 37.007 38.487 0.046 0.000 1.090 72 N HN 0.771 nan 8.380 nan 0.000 0.558 73 I N 1.069 121.772 120.570 0.221 0.000 2.587 73 I HA -0.034 4.136 4.170 0.001 0.000 0.284 73 I C 1.894 178.297 176.117 0.476 0.000 1.134 73 I CA 0.604 62.073 61.300 0.282 0.000 1.410 73 I CB 0.680 38.796 38.000 0.193 0.000 1.392 73 I HN 0.213 nan 8.210 nan 0.000 0.545 74 T N 0.453 115.227 114.554 0.367 0.000 2.990 74 T HA 0.199 4.549 4.350 0.001 0.000 0.249 74 T C -0.065 174.925 174.700 0.484 0.000 1.039 74 T CA -0.028 62.275 62.100 0.337 0.000 1.036 74 T CB -0.150 68.826 68.868 0.179 0.000 0.994 74 T HN 0.738 nan 8.240 nan 0.000 0.489 75 D N 0.295 120.997 120.400 0.503 0.000 2.663 75 D HA 0.537 5.177 4.640 0.001 0.000 0.233 75 D C -0.949 175.592 176.300 0.401 0.000 1.240 75 D CA -1.138 53.110 54.000 0.412 0.000 0.774 75 D CB 0.969 41.866 40.800 0.162 0.000 1.443 75 D HN 0.328 nan 8.370 nan 0.000 0.441 76 F N -1.953 118.094 119.950 0.162 0.000 2.686 76 F HA 0.785 5.312 4.527 0.000 0.000 0.311 76 F C -1.340 174.498 175.800 0.064 0.000 1.128 76 F CA -1.361 56.679 58.000 0.066 0.000 0.946 76 F CB 1.489 40.477 39.000 -0.020 0.000 1.336 76 F HN 0.217 nan 8.300 nan 0.000 0.457 77 R N 0.899 121.487 120.500 0.146 0.000 2.460 77 R HA 0.737 5.077 4.340 0.001 0.000 0.303 77 R C -0.841 175.584 176.300 0.209 0.000 0.968 77 R CA -0.576 55.565 56.100 0.067 0.000 0.889 77 R CB 1.858 32.201 30.300 0.072 0.000 1.123 77 R HN 0.897 nan 8.270 nan 0.000 0.455 78 T N 0.247 114.872 114.554 0.118 0.000 2.868 78 T HA 0.264 4.615 4.350 0.001 0.000 0.306 78 T C -0.797 173.923 174.700 0.035 0.000 1.224 78 T CA -0.583 61.614 62.100 0.162 0.000 1.012 78 T CB 1.391 70.479 68.868 0.367 0.000 1.221 78 T HN 0.506 nan 8.240 nan 0.000 0.499 79 S N 1.690 117.393 115.700 0.005 0.000 2.558 79 S HA 0.255 4.725 4.470 0.001 0.000 0.293 79 S C 1.671 176.195 174.600 -0.127 0.000 1.292 79 S CA 0.333 58.502 58.200 -0.050 0.000 1.063 79 S CB 0.107 63.276 63.200 -0.053 0.000 0.831 79 S HN 0.914 nan 8.310 nan 0.000 0.499 80 A N 4.829 127.539 122.820 -0.183 0.000 2.070 80 A HA 0.118 4.438 4.320 0.001 0.000 0.220 80 A C 2.295 179.730 177.584 -0.249 0.000 1.159 80 A CA 1.617 53.448 52.037 -0.343 0.000 0.656 80 A CB -1.095 17.497 19.000 -0.681 0.000 0.800 80 A HN 1.269 nan 8.150 nan 0.000 0.453 81 A N -0.173 122.542 122.820 -0.174 0.000 2.121 81 A HA -0.074 4.247 4.320 0.001 0.000 0.218 81 A C 1.401 178.885 177.584 -0.167 0.000 1.154 81 A CA 1.432 53.384 52.037 -0.141 0.000 0.679 81 A CB -0.326 18.614 19.000 -0.099 0.000 0.795 81 A HN 0.430 nan 8.150 nan 0.000 0.458 82 D N -0.223 120.028 120.400 -0.248 0.000 2.347 82 D HA 0.109 4.749 4.640 0.001 0.000 0.215 82 D C 0.779 176.821 176.300 -0.429 0.000 0.976 82 D CA 0.806 54.526 54.000 -0.467 0.000 0.884 82 D CB -0.032 40.312 40.800 -0.760 0.000 0.915 82 D HN 0.741 nan 8.370 nan 0.000 0.526 83 I N -4.747 115.724 120.570 -0.164 0.000 3.074 83 I HA 0.489 4.659 4.170 0.001 0.000 0.310 83 I C -0.895 175.309 176.117 0.145 0.000 1.153 83 I CA -1.576 59.764 61.300 0.066 0.000 0.993 83 I CB 1.809 39.903 38.000 0.157 0.000 1.237 83 I HN -0.244 nan 8.210 nan 0.000 0.443 84 W N 4.031 125.418 121.300 0.145 0.000 2.216 84 W HA 0.570 5.231 4.660 0.000 0.000 0.326 84 W C -0.421 176.132 176.519 0.056 0.000 1.319 84 W CA 0.499 57.924 57.345 0.133 0.000 1.213 84 W CB 0.975 30.619 29.460 0.305 0.000 1.171 84 W HN 0.770 nan 8.180 nan 0.000 0.557 85 T N 4.995 118.894 114.554 -1.092 0.000 2.900 85 T HA 0.579 4.930 4.350 0.001 0.000 0.295 85 T C -2.617 170.947 174.700 -1.893 0.000 1.044 85 T CA -2.188 59.142 62.100 -1.282 0.000 0.995 85 T CB 1.719 70.223 68.868 -0.606 0.000 1.072 85 T HN 0.337 nan 8.240 nan 0.000 0.473 86 P HA 0.241 nan 4.420 nan 0.000 0.274 86 P C -0.241 176.834 177.300 -0.375 0.000 1.231 86 P CA -0.246 62.293 63.100 -0.935 0.000 0.790 86 P CB 0.608 31.993 31.700 -0.525 0.000 0.951 87 D N 1.829 122.188 120.400 -0.068 0.000 2.870 87 D HA 0.037 4.678 4.640 0.001 0.000 0.241 87 D C 0.191 176.584 176.300 0.154 0.000 1.234 87 D CA -0.263 53.779 54.000 0.069 0.000 0.844 87 D CB -0.537 40.381 40.800 0.198 0.000 1.051 87 D HN 0.071 nan 8.370 nan 0.000 0.469 88 I N 1.490 122.123 120.570 0.104 0.000 2.587 88 I HA 0.079 4.249 4.170 0.001 0.000 0.284 88 I C 0.459 176.701 176.117 0.209 0.000 1.134 88 I CA 0.268 61.668 61.300 0.166 0.000 1.410 88 I CB -0.140 37.933 38.000 0.122 0.000 1.392 88 I HN -0.040 nan 8.210 nan 0.000 0.545 89 T N 5.124 119.812 114.554 0.224 0.000 2.886 89 T HA 0.598 4.948 4.350 0.001 0.000 0.292 89 T C 0.074 174.743 174.700 -0.051 0.000 1.012 89 T CA -0.651 61.553 62.100 0.175 0.000 0.982 89 T CB 1.967 71.001 68.868 0.277 0.000 1.018 89 T HN 0.669 nan 8.240 nan 0.000 0.451 90 A N 1.919 124.640 122.820 -0.165 0.000 2.491 90 A HA 0.366 4.686 4.320 0.001 0.000 0.261 90 A C 0.302 177.778 177.584 -0.179 0.000 1.101 90 A CA -0.072 51.593 52.037 -0.620 0.000 0.772 90 A CB -0.259 18.436 19.000 -0.509 0.000 1.043 90 A HN 0.887 nan 8.150 nan 0.000 0.501 91 Y N 1.742 121.951 120.300 -0.151 0.000 2.561 91 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 91 Y C 1.819 177.749 175.900 0.050 0.000 1.141 91 Y CA 0.866 59.002 58.100 0.061 0.000 1.303 91 Y CB -0.082 38.413 38.460 0.059 0.000 1.015 91 Y HN 0.721 nan 8.280 nan 0.000 0.547 92 S N -1.723 114.050 115.700 0.122 0.000 2.902 92 S HA 0.227 4.697 4.470 0.001 0.000 0.250 92 S C 0.280 174.960 174.600 0.134 0.000 1.046 92 S CA -0.473 57.805 58.200 0.129 0.000 1.069 92 S CB -0.528 62.757 63.200 0.141 0.000 0.967 92 S HN 0.162 nan 8.310 nan 0.000 0.530 93 S N 1.469 117.225 115.700 0.093 0.000 2.593 93 S HA 0.381 4.851 4.470 0.001 0.000 0.269 93 S C 0.985 175.632 174.600 0.078 0.000 1.334 93 S CA 0.353 58.614 58.200 0.103 0.000 1.015 93 S CB 0.938 64.173 63.200 0.058 0.000 0.912 93 S HN 0.601 nan 8.310 nan 0.000 0.541 94 T N -1.009 113.587 114.554 0.070 0.000 3.003 94 T HA 0.410 4.760 4.350 0.001 0.000 0.261 94 T C 0.414 175.128 174.700 0.023 0.000 1.003 94 T CA -0.492 61.630 62.100 0.036 0.000 0.917 94 T CB -0.123 68.756 68.868 0.018 0.000 1.084 94 T HN 0.676 nan 8.240 nan 0.000 0.522 95 R N 0.943 121.461 120.500 0.029 0.000 2.739 95 R HA 0.557 4.898 4.340 0.001 0.000 0.271 95 R C -3.142 173.166 176.300 0.014 0.000 1.010 95 R CA -2.108 54.002 56.100 0.017 0.000 0.897 95 R CB 1.346 31.658 30.300 0.020 0.000 1.236 95 R HN 0.038 nan 8.270 nan 0.000 0.466 96 P HA 0.014 nan 4.420 nan 0.000 0.265 96 P C -0.448 176.858 177.300 0.010 0.000 1.193 96 P CA -0.266 62.830 63.100 -0.007 0.000 0.765 96 P CB 0.433 32.123 31.700 -0.017 0.000 0.823 97 V N 3.931 123.857 119.914 0.020 0.000 2.788 97 V HA -0.086 4.034 4.120 0.001 0.000 0.307 97 V C 0.816 176.914 176.094 0.006 0.000 1.069 97 V CA 0.587 62.905 62.300 0.031 0.000 1.173 97 V CB -0.264 31.595 31.823 0.061 0.000 0.925 97 V HN 0.521 nan 8.190 nan 0.000 0.492 98 Q N 2.614 122.409 119.800 -0.008 0.000 2.293 98 Q HA 0.501 4.842 4.340 0.001 0.000 0.261 98 Q C -0.979 174.997 176.000 -0.039 0.000 0.960 98 Q CA -0.636 55.154 55.803 -0.021 0.000 0.882 98 Q CB 2.244 30.970 28.738 -0.022 0.000 1.275 98 Q HN 0.597 nan 8.270 nan 0.000 0.445 99 V N 4.834 124.730 119.914 -0.030 0.000 2.432 99 V HA 0.133 4.254 4.120 0.001 0.000 0.275 99 V C 0.694 176.760 176.094 -0.046 0.000 1.043 99 V CA 0.088 62.365 62.300 -0.038 0.000 0.925 99 V CB 0.994 32.811 31.823 -0.011 0.000 0.985 99 V HN 0.781 nan 8.190 nan 0.000 0.466 100 L N 3.548 124.731 121.223 -0.066 0.000 2.701 100 L HA 0.241 4.581 4.340 0.001 0.000 0.238 100 L C 0.907 177.734 176.870 -0.071 0.000 1.106 100 L CA 0.177 54.981 54.840 -0.060 0.000 0.898 100 L CB 0.456 42.481 42.059 -0.056 0.000 1.188 100 L HN 0.740 nan 8.230 nan 0.000 0.508 101 S N -1.040 114.605 115.700 -0.092 0.000 2.607 101 S HA 0.675 5.145 4.470 0.001 0.000 0.303 101 S C -2.680 171.890 174.600 -0.050 0.000 1.086 101 S CA -1.482 56.654 58.200 -0.106 0.000 0.995 101 S CB 1.341 64.423 63.200 -0.198 0.000 1.084 101 S HN -0.207 nan 8.310 nan 0.000 0.507 102 P HA 0.146 nan 4.420 nan 0.000 0.265 102 P C -0.736 176.605 177.300 0.069 0.000 1.193 102 P CA -0.038 63.066 63.100 0.008 0.000 0.765 102 P CB 0.217 31.917 31.700 -0.001 0.000 0.823 103 Q N 3.037 122.903 119.800 0.109 0.000 2.835 103 Q HA 0.312 4.652 4.340 0.001 0.000 0.235 103 Q C -0.207 175.891 176.000 0.163 0.000 1.313 103 Q CA 0.268 56.212 55.803 0.236 0.000 1.053 103 Q CB -0.094 28.733 28.738 0.149 0.000 1.443 103 Q HN 0.493 nan 8.270 nan 0.000 0.576 104 I N 0.469 121.176 120.570 0.229 0.000 2.533 104 I HA 0.600 4.771 4.170 0.001 0.000 0.290 104 I C -0.342 175.892 176.117 0.195 0.000 1.056 104 I CA -0.999 60.372 61.300 0.118 0.000 1.057 104 I CB 2.059 40.102 38.000 0.071 0.000 1.240 104 I HN 0.242 nan 8.210 nan 0.000 0.423 105 A N 5.598 128.456 122.820 0.064 0.000 2.313 105 A HA 0.896 5.217 4.320 0.001 0.000 0.323 105 A C -0.854 176.694 177.584 -0.060 0.000 1.133 105 A CA -0.583 51.484 52.037 0.050 0.000 0.847 105 A CB 1.642 20.600 19.000 -0.070 0.000 1.308 105 A HN 0.417 nan 8.150 nan 0.000 0.475 106 V N 0.809 120.655 119.914 -0.113 0.000 2.495 106 V HA 0.525 4.645 4.120 0.001 0.000 0.298 106 V C -0.616 175.308 176.094 -0.284 0.000 1.031 106 V CA -0.398 61.791 62.300 -0.184 0.000 0.871 106 V CB 1.418 33.174 31.823 -0.112 0.000 0.988 106 V HN 0.638 nan 8.190 nan 0.000 0.432 107 V N 3.506 123.170 119.914 -0.417 0.000 2.604 107 V HA 0.584 4.704 4.120 0.001 0.000 0.305 107 V C 0.121 176.120 176.094 -0.159 0.000 1.043 107 V CA -0.349 61.728 62.300 -0.371 0.000 0.888 107 V CB 2.192 33.686 31.823 -0.547 0.000 0.995 107 V HN 0.902 nan 8.190 nan 0.000 0.429 108 T N 1.647 116.122 114.554 -0.132 0.000 2.940 108 T HA 0.325 4.675 4.350 0.001 0.000 0.288 108 T C 1.034 175.407 174.700 -0.545 0.000 1.033 108 T CA -0.086 61.897 62.100 -0.195 0.000 1.033 108 T CB 1.182 69.884 68.868 -0.276 0.000 1.079 108 T HN 1.020 nan 8.240 nan 0.000 0.496 109 H N 0.462 118.969 119.070 -0.938 0.000 2.518 109 H HA -0.035 4.521 4.556 0.000 0.000 0.289 109 H C 1.359 176.152 175.328 -0.893 0.000 1.051 109 H CA 1.627 56.587 56.048 -1.812 0.000 1.280 109 H CB -0.074 28.721 29.762 -1.612 0.000 1.380 109 H HN 0.514 nan 8.280 nan 0.000 0.566 110 D N -0.112 119.742 120.400 -0.910 0.000 2.349 110 D HA 0.064 4.704 4.640 0.001 0.000 0.224 110 D C 1.599 177.716 176.300 -0.304 0.000 1.029 110 D CA 0.525 54.224 54.000 -0.502 0.000 0.879 110 D CB -0.445 40.078 40.800 -0.461 0.000 0.906 110 D HN 0.657 nan 8.370 nan 0.000 0.528 111 G N -0.351 108.279 108.800 -0.283 0.000 2.157 111 G HA2 -0.249 3.711 3.960 0.001 0.000 0.239 111 G HA3 -0.249 3.711 3.960 0.001 0.000 0.239 111 G C 0.180 174.966 174.900 -0.189 0.000 0.982 111 G CA 0.145 45.157 45.100 -0.147 0.000 0.650 111 G HN 0.403 nan 8.290 nan 0.000 0.527 112 S N -0.458 115.088 115.700 -0.257 0.000 2.565 112 S HA 0.607 5.078 4.470 0.001 0.000 0.276 112 S C 0.330 174.703 174.600 -0.379 0.000 1.326 112 S CA -0.153 57.867 58.200 -0.301 0.000 1.045 112 S CB 2.258 65.298 63.200 -0.267 0.000 0.918 112 S HN 0.799 nan 8.310 nan 0.000 0.505 113 V N 3.674 123.226 119.914 -0.603 0.000 2.656 113 V HA 0.590 4.710 4.120 0.001 0.000 0.307 113 V C -0.536 175.110 176.094 -0.747 0.000 1.051 113 V CA -0.769 61.066 62.300 -0.774 0.000 0.893 113 V CB 1.727 32.765 31.823 -1.308 0.000 0.999 113 V HN 0.852 nan 8.190 nan 0.000 0.426 114 M N 6.023 125.355 119.600 -0.447 0.000 2.142 114 M HA 0.698 5.178 4.480 0.001 0.000 0.299 114 M C -2.035 174.237 176.300 -0.047 0.000 0.960 114 M CA -0.511 54.645 55.300 -0.239 0.000 0.920 114 M CB 1.442 33.949 32.600 -0.155 0.000 1.541 114 M HN 0.550 nan 8.290 nan 0.000 0.429 115 F N 7.028 126.907 119.950 -0.118 0.000 2.536 115 F HA 0.709 5.236 4.527 0.001 0.000 0.322 115 F C -1.622 174.181 175.800 0.006 0.000 1.144 115 F CA -1.363 56.636 58.000 -0.001 0.000 0.924 115 F CB 1.285 40.393 39.000 0.181 0.000 1.181 115 F HN 0.575 nan 8.300 nan 0.000 0.438 116 I N 8.161 128.474 120.570 -0.428 0.000 2.697 116 I HA 0.281 4.451 4.170 0.001 0.000 0.279 116 I C -2.461 173.294 176.117 -0.602 0.000 1.171 116 I CA -1.718 59.316 61.300 -0.442 0.000 1.135 116 I CB 0.718 38.571 38.000 -0.245 0.000 1.445 116 I HN 0.315 nan 8.210 nan 0.000 0.541 117 P HA 0.175 nan 4.420 nan 0.000 0.271 117 P C -0.073 177.059 177.300 -0.281 0.000 1.226 117 P CA -0.026 62.745 63.100 -0.547 0.000 0.765 117 P CB 1.229 32.621 31.700 -0.513 0.000 0.835 118 A N 4.505 127.166 122.820 -0.264 0.000 2.409 118 A HA 0.314 4.634 4.320 0.001 0.000 0.262 118 A C 0.149 177.641 177.584 -0.154 0.000 1.113 118 A CA 0.019 51.975 52.037 -0.134 0.000 0.790 118 A CB 0.001 18.895 19.000 -0.176 0.000 1.046 118 A HN 0.604 nan 8.150 nan 0.000 0.496 119 Q N 0.605 120.243 119.800 -0.269 0.000 2.379 119 Q HA 0.474 4.814 4.340 0.001 0.000 0.278 119 Q C -0.860 174.889 176.000 -0.417 0.000 1.068 119 Q CA -0.757 54.840 55.803 -0.344 0.000 0.816 119 Q CB 2.885 31.384 28.738 -0.398 0.000 1.387 119 Q HN 0.790 nan 8.270 nan 0.000 0.413 120 R N 1.791 122.163 120.500 -0.214 0.000 2.387 120 R HA 0.597 4.937 4.340 0.001 0.000 0.314 120 R C -1.733 174.547 176.300 -0.032 0.000 0.958 120 R CA -0.629 55.395 56.100 -0.127 0.000 0.846 120 R CB 0.979 31.244 30.300 -0.059 0.000 1.147 120 R HN 0.547 nan 8.270 nan 0.000 0.447 121 L N 2.511 123.773 121.223 0.066 0.000 2.385 121 L HA 0.460 4.801 4.340 0.001 0.000 0.273 121 L C -1.229 175.774 176.870 0.221 0.000 0.990 121 L CA -0.049 54.900 54.840 0.182 0.000 0.821 121 L CB 2.436 44.701 42.059 0.344 0.000 1.279 121 L HN 0.518 nan 8.230 nan 0.000 0.412 122 S N 5.331 121.138 115.700 0.178 0.000 2.442 122 S HA 0.731 5.202 4.470 0.001 0.000 0.297 122 S C -0.743 173.998 174.600 0.235 0.000 1.131 122 S CA -0.364 57.935 58.200 0.164 0.000 1.092 122 S CB 0.403 63.642 63.200 0.065 0.000 0.998 122 S HN 0.510 nan 8.310 nan 0.000 0.478 123 F N -0.138 119.819 119.950 0.011 0.000 2.629 123 F HA 0.670 5.198 4.527 0.000 0.000 0.316 123 F C -0.689 175.112 175.800 0.001 0.000 1.081 123 F CA -1.667 56.332 58.000 -0.001 0.000 0.954 123 F CB 1.035 40.024 39.000 -0.020 0.000 1.337 123 F HN 0.257 nan 8.300 nan 0.000 0.474 124 M N 3.317 122.862 119.600 -0.092 0.000 2.364 124 M HA 0.265 4.745 4.480 0.001 0.000 0.342 124 M C -0.855 175.267 176.300 -0.297 0.000 1.601 124 M CA 0.195 55.404 55.300 -0.151 0.000 1.156 124 M CB 0.116 32.721 32.600 0.008 0.000 1.912 124 M HN 0.694 nan 8.290 nan 0.000 0.460 125 c N 4.206 122.588 118.600 -0.364 0.000 2.705 125 c HA 0.282 4.853 4.570 0.001 0.000 0.369 125 c C -0.895 173.102 174.090 -0.154 0.000 1.069 125 c CA -1.002 55.145 56.329 -0.303 0.000 1.260 125 c CB 1.116 43.251 42.510 -0.625 0.000 1.764 125 c HN 0.834 nan 8.230 nan 0.000 0.469 126 D N 7.064 127.419 120.400 -0.076 0.000 2.344 126 D HA 0.293 4.934 4.640 0.001 0.000 0.253 126 D C -1.339 174.933 176.300 -0.047 0.000 1.255 126 D CA -1.545 52.424 54.000 -0.052 0.000 0.894 126 D CB 1.377 42.155 40.800 -0.036 0.000 1.067 126 D HN 0.563 nan 8.370 nan 0.000 0.492 127 P HA 0.077 nan 4.420 nan 0.000 0.254 127 P C -0.354 176.907 177.300 -0.065 0.000 1.494 127 P CA -0.305 62.763 63.100 -0.053 0.000 0.961 127 P CB -0.135 31.569 31.700 0.006 0.000 1.493 128 T N 0.779 115.301 114.554 -0.055 0.000 2.817 128 T HA 0.369 4.719 4.350 0.001 0.000 0.295 128 T C 1.397 176.056 174.700 -0.068 0.000 0.958 128 T CA 1.241 63.314 62.100 -0.045 0.000 1.157 128 T CB 0.036 68.884 68.868 -0.034 0.000 0.898 128 T HN 0.360 nan 8.240 nan 0.000 0.536 129 G N 2.150 110.914 108.800 -0.060 0.000 2.163 129 G HA2 -0.242 3.718 3.960 0.001 0.000 0.213 129 G HA3 -0.242 3.718 3.960 0.001 0.000 0.213 129 G C 0.896 175.736 174.900 -0.100 0.000 0.991 129 G CA 0.062 45.118 45.100 -0.073 0.000 0.653 129 G HN 0.660 nan 8.290 nan 0.000 0.518 130 V N 1.215 121.071 119.914 -0.095 0.000 2.591 130 V HA 0.026 4.146 4.120 0.001 0.000 0.249 130 V C 2.483 178.584 176.094 0.011 0.000 1.053 130 V CA 3.174 65.415 62.300 -0.098 0.000 1.068 130 V CB -0.145 31.646 31.823 -0.053 0.000 0.689 130 V HN 0.631 nan 8.190 nan 0.000 0.462 131 D N 0.663 121.078 120.400 0.026 0.000 2.183 131 D HA -0.064 4.577 4.640 0.001 0.000 0.203 131 D C 1.411 177.713 176.300 0.004 0.000 0.969 131 D CA 0.893 54.909 54.000 0.027 0.000 0.842 131 D CB -0.599 40.216 40.800 0.025 0.000 0.957 131 D HN 0.598 nan 8.370 nan 0.000 0.484 132 S N -0.267 115.425 115.700 -0.013 0.000 2.576 132 S HA -0.031 4.439 4.470 0.001 0.000 0.272 132 S C 1.204 175.792 174.600 -0.020 0.000 1.352 132 S CA -0.348 57.841 58.200 -0.018 0.000 1.021 132 S CB 1.438 64.621 63.200 -0.028 0.000 0.887 132 S HN 0.228 nan 8.310 nan 0.000 0.542 133 E N 1.068 121.258 120.200 -0.016 0.000 2.153 133 E HA -0.187 4.164 4.350 0.001 0.000 0.194 133 E C 1.912 178.500 176.600 -0.020 0.000 0.988 133 E CA 1.582 57.974 56.400 -0.013 0.000 0.811 133 E CB -0.162 29.531 29.700 -0.010 0.000 0.746 133 E HN 0.810 nan 8.360 nan 0.000 0.466 134 E N 0.246 120.430 120.200 -0.028 0.000 2.274 134 E HA -0.005 4.345 4.350 0.001 0.000 0.194 134 E C 1.365 177.930 176.600 -0.058 0.000 0.996 134 E CA 0.803 57.182 56.400 -0.035 0.000 0.840 134 E CB -0.752 28.928 29.700 -0.034 0.000 0.772 134 E HN 0.272 nan 8.360 nan 0.000 0.491 135 G N 0.709 109.463 108.800 -0.077 0.000 2.601 135 G HA2 -0.271 3.689 3.960 0.001 0.000 0.252 135 G HA3 -0.271 3.689 3.960 0.001 0.000 0.252 135 G C -0.485 174.293 174.900 -0.202 0.000 1.294 135 G CA 0.217 45.230 45.100 -0.144 0.000 0.912 135 G HN 0.580 nan 8.290 nan 0.000 0.574 136 V N -0.776 118.923 119.914 -0.360 0.000 3.087 136 V HA 0.766 4.887 4.120 0.001 0.000 0.306 136 V C -0.063 175.853 176.094 -0.297 0.000 1.187 136 V CA 0.266 62.365 62.300 -0.335 0.000 0.999 136 V CB 2.362 33.955 31.823 -0.382 0.000 1.049 136 V HN 1.428 nan 8.190 nan 0.000 0.431 137 T N 4.222 118.711 114.554 -0.108 0.000 2.771 137 T HA 0.555 4.905 4.350 0.001 0.000 0.281 137 T C -0.635 174.122 174.700 0.095 0.000 0.982 137 T CA -0.167 61.944 62.100 0.019 0.000 0.978 137 T CB 0.743 69.622 68.868 0.019 0.000 0.930 137 T HN 0.775 nan 8.240 nan 0.000 0.447 138 c N 2.773 121.514 118.600 0.235 0.000 2.614 138 c HA 0.970 5.540 4.570 0.001 0.000 0.320 138 c C 0.128 174.371 174.090 0.256 0.000 1.200 138 c CA -0.540 55.966 56.329 0.295 0.000 1.700 138 c CB 1.038 43.818 42.510 0.450 0.000 2.275 138 c HN 1.045 nan 8.230 nan 0.000 0.492 139 A N 1.328 124.304 122.820 0.260 0.000 2.449 139 A HA 0.852 5.172 4.320 0.001 0.000 0.302 139 A C -1.408 176.228 177.584 0.087 0.000 1.048 139 A CA -0.455 51.648 52.037 0.110 0.000 0.708 139 A CB 1.600 20.640 19.000 0.067 0.000 1.274 139 A HN 1.310 nan 8.150 nan 0.000 0.410 140 V N 2.199 122.020 119.914 -0.156 0.000 2.623 140 V HA 0.536 4.656 4.120 0.001 0.000 0.304 140 V C -0.778 175.145 176.094 -0.285 0.000 1.054 140 V CA -0.705 61.428 62.300 -0.278 0.000 0.882 140 V CB 1.714 33.146 31.823 -0.652 0.000 1.002 140 V HN 0.920 nan 8.190 nan 0.000 0.424 141 K N 5.447 125.710 120.400 -0.228 0.000 2.218 141 K HA 0.561 4.881 4.320 0.001 0.000 0.276 141 K C -1.311 174.902 176.600 -0.644 0.000 1.022 141 K CA 0.089 56.255 56.287 -0.203 0.000 0.946 141 K CB 1.023 33.544 32.500 0.036 0.000 1.000 141 K HN 0.576 nan 8.250 nan 0.000 0.468 142 F N 0.312 120.054 119.950 -0.346 0.000 2.532 142 F HA 0.643 5.170 4.527 0.000 0.000 0.321 142 F C 0.740 176.289 175.800 -0.418 0.000 1.089 142 F CA -0.243 57.530 58.000 -0.378 0.000 0.926 142 F CB 2.498 41.471 39.000 -0.046 0.000 1.168 142 F HN 0.649 nan 8.300 nan 0.000 0.459 143 G N 0.306 108.927 108.800 -0.297 0.000 2.342 143 G HA2 0.354 4.314 3.960 0.001 0.000 0.297 143 G HA3 0.354 4.314 3.960 0.001 0.000 0.297 143 G C -1.543 173.519 174.900 0.271 0.000 1.313 143 G CA -0.868 44.271 45.100 0.065 0.000 0.830 143 G HN 0.633 nan 8.290 nan 0.000 0.506 144 S N -0.802 115.113 115.700 0.359 0.000 2.568 144 S HA 0.129 4.599 4.470 0.001 0.000 0.282 144 S C 0.956 175.861 174.600 0.508 0.000 1.338 144 S CA 0.159 58.605 58.200 0.411 0.000 1.045 144 S CB 0.333 63.790 63.200 0.428 0.000 0.873 144 S HN 0.605 nan 8.310 nan 0.000 0.516 145 W N 3.813 125.265 121.300 0.254 0.000 2.576 145 W HA 0.051 4.712 4.660 0.001 0.000 0.270 145 W C 1.158 177.728 176.519 0.084 0.000 1.255 145 W CA 1.216 58.670 57.345 0.182 0.000 1.314 145 W CB 0.202 29.734 29.460 0.121 0.000 1.101 145 W HN 0.717 nan 8.180 nan 0.000 0.595 146 V N -3.864 116.105 119.914 0.091 0.000 3.408 146 V HA 0.273 4.393 4.120 0.001 0.000 0.263 146 V C -0.458 175.547 176.094 -0.147 0.000 1.503 146 V CA -0.135 62.088 62.300 -0.128 0.000 1.046 146 V CB -0.554 31.129 31.823 -0.233 0.000 0.851 146 V HN -0.095 nan 8.190 nan 0.000 0.435 147 Y N 3.171 123.562 120.300 0.153 0.000 2.326 147 Y HA 0.713 5.263 4.550 0.001 0.000 0.337 147 Y C 1.208 177.196 175.900 0.145 0.000 1.023 147 Y CA 0.012 58.198 58.100 0.143 0.000 1.143 147 Y CB 1.480 40.030 38.460 0.150 0.000 1.183 147 Y HN 0.342 nan 8.280 nan 0.000 0.485 148 S N 1.190 117.035 115.700 0.241 0.000 2.606 148 S HA 0.152 4.622 4.470 0.001 0.000 0.257 148 S C 1.590 176.161 174.600 -0.048 0.000 1.327 148 S CA -0.189 57.988 58.200 -0.037 0.000 0.984 148 S CB 0.750 63.746 63.200 -0.340 0.000 0.941 148 S HN 0.948 nan 8.310 nan 0.000 0.576 149 G N -0.212 108.421 108.800 -0.279 0.000 2.470 149 G HA2 -0.061 3.900 3.960 0.001 0.000 0.220 149 G HA3 -0.061 3.900 3.960 0.001 0.000 0.220 149 G C 0.762 175.659 174.900 -0.006 0.000 1.121 149 G CA 0.258 45.255 45.100 -0.170 0.000 0.766 149 G HN 0.628 nan 8.290 nan 0.000 0.553 150 F N 0.567 120.468 119.950 -0.082 0.000 2.661 150 F HA 0.226 4.753 4.527 0.000 0.000 0.298 150 F C 2.281 178.078 175.800 -0.005 0.000 1.137 150 F CA 0.213 58.190 58.000 -0.037 0.000 1.454 150 F CB 0.140 39.117 39.000 -0.039 0.000 1.103 150 F HN 0.270 nan 8.300 nan 0.000 0.577 151 E N -0.814 119.502 120.200 0.194 0.000 2.288 151 E HA 0.269 4.619 4.350 0.001 0.000 0.200 151 E C 0.155 176.754 176.600 -0.001 0.000 0.880 151 E CA 0.291 56.756 56.400 0.108 0.000 0.971 151 E CB 0.811 30.654 29.700 0.239 0.000 0.954 151 E HN 0.053 nan 8.360 nan 0.000 0.489 152 I N 2.004 122.603 120.570 0.049 0.000 2.411 152 I HA 0.191 4.361 4.170 0.001 0.000 0.284 152 I C -1.064 175.098 176.117 0.075 0.000 1.012 152 I CA -0.777 60.545 61.300 0.037 0.000 1.119 152 I CB 1.533 39.566 38.000 0.056 0.000 1.261 152 I HN -0.049 nan 8.210 nan 0.000 0.448 153 D N 7.612 128.053 120.400 0.069 0.000 2.339 153 D HA 0.298 4.938 4.640 0.001 0.000 0.241 153 D C -0.482 175.863 176.300 0.075 0.000 1.183 153 D CA 0.016 54.056 54.000 0.067 0.000 0.859 153 D CB 0.868 41.708 40.800 0.067 0.000 1.067 153 D HN 0.326 nan 8.370 nan 0.000 0.484 154 L N 4.039 125.307 121.223 0.075 0.000 2.326 154 L HA 0.386 4.726 4.340 0.001 0.000 0.278 154 L C 0.631 177.540 176.870 0.064 0.000 1.092 154 L CA -0.234 54.654 54.840 0.080 0.000 0.810 154 L CB 0.741 42.856 42.059 0.092 0.000 1.153 154 L HN 0.276 nan 8.230 nan 0.000 0.439 155 K N 1.253 121.689 120.400 0.060 0.000 2.512 155 K HA 0.536 4.856 4.320 0.001 0.000 0.263 155 K C -0.825 175.798 176.600 0.038 0.000 0.966 155 K CA -0.748 55.568 56.287 0.047 0.000 0.851 155 K CB 2.570 35.097 32.500 0.045 0.000 1.395 155 K HN 0.627 nan 8.250 nan 0.000 0.440 156 T N -2.618 111.955 114.554 0.031 0.000 2.932 156 T HA 0.319 4.669 4.350 0.001 0.000 0.289 156 T C 0.094 174.803 174.700 0.015 0.000 1.039 156 T CA -0.682 61.430 62.100 0.021 0.000 1.024 156 T CB 1.459 70.344 68.868 0.029 0.000 1.090 156 T HN 0.347 nan 8.240 nan 0.000 0.496 157 D N 0.218 120.622 120.400 0.007 0.000 2.346 157 D HA 0.170 4.810 4.640 0.001 0.000 0.206 157 D C 0.591 176.896 176.300 0.007 0.000 1.001 157 D CA 0.826 54.829 54.000 0.005 0.000 0.871 157 D CB 0.722 41.521 40.800 -0.002 0.000 0.943 157 D HN 0.697 nan 8.370 nan 0.000 0.518 158 T N -0.862 113.698 114.554 0.010 0.000 2.885 158 T HA 0.164 4.514 4.350 0.001 0.000 0.322 158 T C -0.946 173.764 174.700 0.017 0.000 1.387 158 T CA -0.616 61.491 62.100 0.012 0.000 1.041 158 T CB 1.636 70.510 68.868 0.009 0.000 1.287 158 T HN -0.402 nan 8.240 nan 0.000 0.491 159 D N 1.445 121.854 120.400 0.015 0.000 2.340 159 D HA 0.138 4.779 4.640 0.001 0.000 0.220 159 D C 0.234 176.541 176.300 0.011 0.000 1.039 159 D CA 0.513 54.522 54.000 0.015 0.000 0.866 159 D CB 0.361 41.168 40.800 0.012 0.000 0.913 159 D HN 0.292 nan 8.370 nan 0.000 0.523 160 Q N 0.822 120.628 119.800 0.010 0.000 2.331 160 Q HA 0.225 4.565 4.340 0.001 0.000 0.257 160 Q C -0.189 175.818 176.000 0.012 0.000 0.957 160 Q CA -0.482 55.324 55.803 0.006 0.000 0.923 160 Q CB 1.720 30.460 28.738 0.004 0.000 1.212 160 Q HN -0.048 nan 8.270 nan 0.000 0.443 161 V N 2.769 122.687 119.914 0.006 0.000 2.694 161 V HA -0.125 3.996 4.120 0.001 0.000 0.306 161 V C 0.612 176.716 176.094 0.018 0.000 1.054 161 V CA 0.192 62.503 62.300 0.019 0.000 1.161 161 V CB 0.457 32.272 31.823 -0.014 0.000 0.916 161 V HN 0.627 nan 8.190 nan 0.000 0.490 162 D N 4.322 124.742 120.400 0.033 0.000 2.339 162 D HA 0.190 4.830 4.640 0.001 0.000 0.256 162 D C 0.371 176.690 176.300 0.032 0.000 1.214 162 D CA 0.187 54.203 54.000 0.027 0.000 0.877 162 D CB 0.842 41.659 40.800 0.028 0.000 1.111 162 D HN 0.456 nan 8.370 nan 0.000 0.478 163 L N 2.872 124.113 121.223 0.030 0.000 2.906 163 L HA 0.043 4.383 4.340 0.001 0.000 0.255 163 L C 2.030 178.945 176.870 0.076 0.000 1.166 163 L CA -0.059 54.812 54.840 0.052 0.000 0.977 163 L CB 0.143 42.202 42.059 0.001 0.000 1.313 163 L HN 0.371 nan 8.230 nan 0.000 0.549 164 S N -1.606 114.124 115.700 0.050 0.000 2.442 164 S HA -0.096 4.375 4.470 0.001 0.000 0.236 164 S C 1.539 176.172 174.600 0.054 0.000 1.007 164 S CA 1.130 59.359 58.200 0.048 0.000 0.965 164 S CB -0.110 63.111 63.200 0.034 0.000 0.773 164 S HN 0.304 nan 8.310 nan 0.000 0.504 165 S N -0.002 115.724 115.700 0.044 0.000 2.568 165 S HA 0.309 4.779 4.470 0.001 0.000 0.232 165 S C -0.191 174.436 174.600 0.044 0.000 0.975 165 S CA -0.715 57.495 58.200 0.018 0.000 0.949 165 S CB -0.296 62.862 63.200 -0.069 0.000 0.829 165 S HN 0.625 nan 8.310 nan 0.000 0.479 166 Y N 2.886 123.185 120.300 -0.001 0.000 2.526 166 Y HA 0.115 4.666 4.550 0.001 0.000 0.330 166 Y C 0.177 176.134 175.900 0.094 0.000 1.156 166 Y CA -0.934 57.186 58.100 0.033 0.000 1.419 166 Y CB 0.060 38.536 38.460 0.027 0.000 1.250 166 Y HN 0.275 nan 8.280 nan 0.000 0.540 167 Y N 6.250 126.210 120.300 -0.567 0.000 2.804 167 Y HA 0.122 4.673 4.550 0.001 0.000 0.338 167 Y C 0.904 176.698 175.900 -0.178 0.000 1.252 167 Y CA -0.258 57.627 58.100 -0.359 0.000 1.576 167 Y CB 0.438 38.653 38.460 -0.409 0.000 1.223 167 Y HN 0.785 nan 8.280 nan 0.000 0.536 168 A N 3.530 126.186 122.820 -0.274 0.000 2.066 168 A HA -0.051 4.270 4.320 0.001 0.000 0.218 168 A C 1.738 179.034 177.584 -0.479 0.000 1.157 168 A CA 1.427 53.323 52.037 -0.236 0.000 0.670 168 A CB -0.284 18.655 19.000 -0.103 0.000 0.804 168 A HN 0.641 nan 8.150 nan 0.000 0.453 169 S N -0.092 114.920 115.700 -1.146 0.000 2.575 169 S HA 0.194 4.664 4.470 0.001 0.000 0.237 169 S C 0.640 174.762 174.600 -0.797 0.000 0.975 169 S CA 0.115 57.801 58.200 -0.856 0.000 0.960 169 S CB -0.121 62.765 63.200 -0.523 0.000 0.822 169 S HN 0.516 nan 8.310 nan 0.000 0.472 170 S N 1.938 117.164 115.700 -0.790 0.000 2.563 170 S HA 0.052 4.522 4.470 0.001 0.000 0.284 170 S C 1.311 175.879 174.600 -0.053 0.000 1.331 170 S CA -0.151 58.002 58.200 -0.079 0.000 1.047 170 S CB 0.416 63.643 63.200 0.046 0.000 0.859 170 S HN 0.203 nan 8.310 nan 0.000 0.514 171 K N 2.274 122.642 120.400 -0.054 0.000 2.439 171 K HA -0.004 4.316 4.320 0.001 0.000 0.197 171 K C -0.489 175.750 176.600 -0.602 0.000 1.041 171 K CA 0.890 56.970 56.287 -0.344 0.000 0.970 171 K CB -0.200 32.007 32.500 -0.488 0.000 0.773 171 K HN 0.659 nan 8.250 nan 0.000 0.479 172 Y N 1.277 121.687 120.300 0.184 0.000 2.341 172 Y HA 0.177 4.728 4.550 0.001 0.000 0.338 172 Y C 0.288 176.347 175.900 0.265 0.000 0.965 172 Y CA -1.495 56.754 58.100 0.248 0.000 1.108 172 Y CB 1.272 39.912 38.460 0.300 0.000 1.180 172 Y HN -0.006 nan 8.280 nan 0.000 0.458 173 E N 3.207 123.585 120.200 0.297 0.000 2.231 173 E HA 0.456 4.807 4.350 0.001 0.000 0.277 173 E C -1.031 175.627 176.600 0.097 0.000 0.999 173 E CA -0.757 55.741 56.400 0.164 0.000 0.827 173 E CB 1.143 30.898 29.700 0.092 0.000 1.101 173 E HN 0.416 nan 8.360 nan 0.000 0.393 174 I N 4.762 125.253 120.570 -0.132 0.000 2.371 174 I HA 0.041 4.212 4.170 0.001 0.000 0.290 174 I C 1.008 177.093 176.117 -0.054 0.000 1.028 174 I CA -0.283 60.930 61.300 -0.145 0.000 1.345 174 I CB 0.680 38.439 38.000 -0.403 0.000 1.407 174 I HN 0.819 nan 8.210 nan 0.000 0.501 175 L N 4.307 125.535 121.223 0.008 0.000 2.221 175 L HA 0.076 4.416 4.340 0.001 0.000 0.202 175 L C 0.681 177.546 176.870 -0.009 0.000 1.074 175 L CA 0.625 55.466 54.840 0.002 0.000 0.795 175 L CB -0.142 41.925 42.059 0.014 0.000 0.960 175 L HN 0.787 nan 8.230 nan 0.000 0.458 176 S N -0.918 114.781 115.700 -0.002 0.000 2.537 176 S HA 0.779 5.249 4.470 0.001 0.000 0.271 176 S C -0.960 173.632 174.600 -0.013 0.000 1.148 176 S CA -0.501 57.692 58.200 -0.011 0.000 0.868 176 S CB 2.441 65.640 63.200 -0.002 0.000 1.115 176 S HN 0.097 nan 8.310 nan 0.000 0.461 177 A N 1.915 124.716 122.820 -0.031 0.000 2.446 177 A HA 0.815 5.136 4.320 0.001 0.000 0.282 177 A C -0.155 177.405 177.584 -0.039 0.000 1.102 177 A CA -0.369 51.640 52.037 -0.046 0.000 0.737 177 A CB 0.855 19.811 19.000 -0.072 0.000 1.212 177 A HN 1.610 nan 8.150 nan 0.000 0.434 178 T N -0.193 114.336 114.554 -0.041 0.000 2.924 178 T HA 0.734 5.084 4.350 0.001 0.000 0.291 178 T C -0.664 174.008 174.700 -0.047 0.000 1.045 178 T CA -0.668 61.414 62.100 -0.030 0.000 1.015 178 T CB 1.635 70.495 68.868 -0.014 0.000 1.103 178 T HN 0.868 nan 8.240 nan 0.000 0.496 179 Q N 0.693 120.484 119.800 -0.016 0.000 2.490 179 Q HA 0.496 4.837 4.340 0.001 0.000 0.255 179 Q C -1.442 174.573 176.000 0.024 0.000 0.997 179 Q CA -0.820 54.983 55.803 0.000 0.000 0.709 179 Q CB 1.062 29.838 28.738 0.064 0.000 1.255 179 Q HN 0.596 nan 8.270 nan 0.000 0.486 180 T N 2.249 116.816 114.554 0.021 0.000 2.772 180 T HA 0.318 4.668 4.350 0.001 0.000 0.288 180 T C -0.320 174.405 174.700 0.040 0.000 0.994 180 T CA -0.664 61.453 62.100 0.027 0.000 0.951 180 T CB 1.190 70.070 68.868 0.020 0.000 0.933 180 T HN 0.515 nan 8.240 nan 0.000 0.447 181 R N 3.072 123.597 120.500 0.042 0.000 2.502 181 R HA 0.080 4.420 4.340 0.001 0.000 0.292 181 R C -0.444 175.877 176.300 0.035 0.000 0.998 181 R CA 0.412 56.538 56.100 0.045 0.000 1.056 181 R CB 0.319 30.643 30.300 0.040 0.000 0.939 181 R HN 0.626 nan 8.270 nan 0.000 0.411 182 Q N 2.779 122.600 119.800 0.036 0.000 2.353 182 Q HA 0.383 4.724 4.340 0.001 0.000 0.268 182 Q C -1.238 174.758 176.000 -0.006 0.000 1.045 182 Q CA -0.946 54.869 55.803 0.020 0.000 0.811 182 Q CB 2.976 31.731 28.738 0.028 0.000 1.305 182 Q HN 0.372 nan 8.270 nan 0.000 0.447 183 V N 2.298 122.187 119.914 -0.043 0.000 2.483 183 V HA 0.369 4.489 4.120 0.001 0.000 0.295 183 V C -0.486 175.477 176.094 -0.218 0.000 1.035 183 V CA -0.612 61.601 62.300 -0.145 0.000 0.896 183 V CB 1.620 33.350 31.823 -0.155 0.000 0.986 183 V HN 0.712 nan 8.190 nan 0.000 0.447 184 Q N 3.044 122.640 119.800 -0.340 0.000 2.365 184 Q HA 0.490 4.830 4.340 0.001 0.000 0.269 184 Q C -1.412 174.190 176.000 -0.663 0.000 1.061 184 Q CA -0.669 54.894 55.803 -0.401 0.000 0.816 184 Q CB 1.657 30.188 28.738 -0.346 0.000 1.325 184 Q HN 0.837 nan 8.270 nan 0.000 0.446 185 H N 2.182 121.064 119.070 -0.315 0.000 2.622 185 H HA 0.338 4.895 4.556 0.001 0.000 0.363 185 H C -1.268 173.856 175.328 -0.339 0.000 1.151 185 H CA -0.455 55.449 56.048 -0.239 0.000 1.184 185 H CB 1.145 30.839 29.762 -0.113 0.000 1.643 185 H HN 0.588 nan 8.280 nan 0.000 0.531 186 Y N 0.238 120.648 120.300 0.183 0.000 2.409 186 Y HA 0.039 4.589 4.550 0.001 0.000 0.339 186 Y C 1.841 177.789 175.900 0.079 0.000 1.033 186 Y CA -0.578 57.576 58.100 0.091 0.000 1.094 186 Y CB 1.633 40.112 38.460 0.032 0.000 1.210 186 Y HN 0.686 nan 8.280 nan 0.000 0.456 187 S N 0.074 115.908 115.700 0.225 0.000 2.412 187 S HA -0.376 4.094 4.470 0.001 0.000 0.246 187 S C 2.054 176.722 174.600 0.113 0.000 1.073 187 S CA 2.178 60.455 58.200 0.129 0.000 1.186 187 S CB -1.516 61.741 63.200 0.095 0.000 1.084 187 S HN 0.942 nan 8.310 nan 0.000 0.434 188 C N 1.116 120.483 119.300 0.111 0.000 2.410 188 C HA 0.285 4.746 4.460 0.001 0.000 0.281 188 C C 1.190 176.240 174.990 0.100 0.000 1.318 188 C CA -1.088 57.977 59.018 0.078 0.000 1.776 188 C CB -2.113 25.651 27.740 0.040 0.000 1.942 188 C HN 0.657 nan 8.230 nan 0.000 0.508 189 C N 0.287 119.678 119.300 0.153 0.000 2.880 189 C HA 0.510 4.971 4.460 0.001 0.000 0.320 189 C C -1.328 173.764 174.990 0.170 0.000 1.176 189 C CA -0.562 58.559 59.018 0.171 0.000 1.390 189 C CB 1.787 29.671 27.740 0.240 0.000 1.846 189 C HN 0.280 nan 8.230 nan 0.000 0.478 190 P HA 0.038 nan 4.420 nan 0.000 0.230 190 P C -0.066 177.224 177.300 -0.017 0.000 1.168 190 P CA 0.814 63.983 63.100 0.114 0.000 0.793 190 P CB 0.317 32.116 31.700 0.164 0.000 0.851 191 E N 3.055 123.156 120.200 -0.166 0.000 2.414 191 E HA 0.150 4.501 4.350 0.001 0.000 0.263 191 E C -2.092 174.036 176.600 -0.785 0.000 1.000 191 E CA -1.882 54.044 56.400 -0.790 0.000 0.914 191 E CB -0.834 28.448 29.700 -0.697 0.000 0.948 191 E HN 0.336 nan 8.360 nan 0.000 0.444 192 P HA 0.098 nan 4.420 nan 0.000 0.278 192 P C -1.194 175.593 177.300 -0.854 0.000 1.238 192 P CA -0.290 62.378 63.100 -0.720 0.000 0.794 192 P CB 0.420 31.811 31.700 -0.516 0.000 0.955 193 Y N 1.473 121.574 120.300 -0.333 0.000 2.328 193 Y HA 0.476 5.027 4.550 0.000 0.000 0.336 193 Y C 0.511 176.331 175.900 -0.134 0.000 0.960 193 Y CA -0.499 57.499 58.100 -0.170 0.000 1.134 193 Y CB 1.311 39.702 38.460 -0.116 0.000 1.166 193 Y HN 0.140 nan 8.280 nan 0.000 0.464 194 I N 4.090 124.704 120.570 0.072 0.000 2.433 194 I HA 0.419 4.589 4.170 0.001 0.000 0.292 194 I C -0.932 175.273 176.117 0.147 0.000 1.001 194 I CA -0.640 60.696 61.300 0.059 0.000 1.119 194 I CB 1.813 39.826 38.000 0.022 0.000 1.289 194 I HN 0.643 nan 8.210 nan 0.000 0.438 195 D N 4.361 124.840 120.400 0.131 0.000 2.592 195 D HA 0.637 5.277 4.640 0.001 0.000 0.263 195 D C -1.330 175.037 176.300 0.111 0.000 1.132 195 D CA -0.647 53.441 54.000 0.147 0.000 0.996 195 D CB 1.984 42.904 40.800 0.200 0.000 1.442 195 D HN 0.125 nan 8.370 nan 0.000 0.486 196 V N 0.999 120.991 119.914 0.130 0.000 2.407 196 V HA 0.418 4.538 4.120 0.001 0.000 0.291 196 V C -0.683 175.495 176.094 0.139 0.000 1.018 196 V CA -0.883 61.496 62.300 0.131 0.000 0.842 196 V CB 1.075 32.994 31.823 0.160 0.000 0.996 196 V HN 0.622 nan 8.190 nan 0.000 0.426 197 N N 4.102 122.846 118.700 0.073 0.000 2.437 197 N HA 0.308 5.048 4.740 0.001 0.000 0.243 197 N C -0.824 174.668 175.510 -0.030 0.000 1.041 197 N CA -0.366 52.703 53.050 0.031 0.000 0.940 197 N CB 1.098 39.602 38.487 0.028 0.000 1.133 197 N HN 0.607 nan 8.380 nan 0.000 0.506 198 L N 5.203 126.367 121.223 -0.098 0.000 2.283 198 L HA 0.441 4.782 4.340 0.001 0.000 0.287 198 L C -1.175 175.598 176.870 -0.162 0.000 1.073 198 L CA -0.280 54.409 54.840 -0.251 0.000 0.822 198 L CB 0.647 42.380 42.059 -0.544 0.000 1.186 198 L HN 0.265 nan 8.230 nan 0.000 0.436 199 V N 6.149 126.003 119.914 -0.101 0.000 2.407 199 V HA 0.483 4.603 4.120 0.001 0.000 0.291 199 V C -0.522 175.566 176.094 -0.009 0.000 1.018 199 V CA -0.649 61.636 62.300 -0.025 0.000 0.842 199 V CB 1.747 33.569 31.823 -0.001 0.000 0.996 199 V HN 0.456 nan 8.190 nan 0.000 0.426 200 V N 4.811 124.755 119.914 0.049 0.000 2.376 200 V HA 0.409 4.529 4.120 0.001 0.000 0.287 200 V C 0.052 176.282 176.094 0.227 0.000 1.015 200 V CA -0.901 61.455 62.300 0.092 0.000 0.834 200 V CB 1.664 33.519 31.823 0.053 0.000 1.001 200 V HN 0.825 nan 8.190 nan 0.000 0.428 201 K N 5.482 125.970 120.400 0.147 0.000 2.258 201 K HA 0.639 4.960 4.320 0.001 0.000 0.284 201 K C -0.992 175.731 176.600 0.205 0.000 1.051 201 K CA -0.235 56.126 56.287 0.123 0.000 0.923 201 K CB 0.736 33.257 32.500 0.035 0.000 1.046 201 K HN 0.641 nan 8.250 nan 0.000 0.474 202 F N 1.493 121.445 119.950 0.003 0.000 2.686 202 F HA 0.596 5.123 4.527 0.001 0.000 0.311 202 F C -1.338 174.502 175.800 0.066 0.000 1.128 202 F CA -1.243 56.772 58.000 0.025 0.000 0.946 202 F CB 1.093 40.110 39.000 0.028 0.000 1.336 202 F HN 0.542 nan 8.300 nan 0.000 0.457 203 R N 0.339 120.950 120.500 0.185 0.000 2.734 203 R HA 0.456 4.796 4.340 0.001 0.000 0.271 203 R C -1.723 174.774 176.300 0.328 0.000 1.021 203 R CA -0.995 55.183 56.100 0.131 0.000 0.893 203 R CB 1.671 31.989 30.300 0.030 0.000 1.244 203 R HN 0.804 nan 8.270 nan 0.000 0.464 204 E N 1.609 121.954 120.200 0.241 0.000 2.414 204 E HA -0.025 4.325 4.350 0.001 0.000 0.263 204 E C -0.024 176.586 176.600 0.017 0.000 1.000 204 E CA -0.047 56.394 56.400 0.068 0.000 0.914 204 E CB 0.731 30.437 29.700 0.010 0.000 0.948 204 E HN 0.405 nan 8.360 nan 0.000 0.444 205 R N 0.000 120.473 120.500 -0.045 0.000 2.786 205 R HA 0.000 4.340 4.340 0.001 0.000 0.208 205 R CA 0.000 56.083 56.100 -0.028 0.000 0.921 205 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535