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 3bhi_1_A DATA FIRST_RESID 2 DATA SEQUENCE SGIHVALVTG GNKGIGLAIV RDLCRLFSGD VVLTARDVTR GQAAVQQLQA DATA SEQUENCE EGLSPRFHQL DIDDLQSIRA LRDFLRKEYG GLDVLVNNAG IAFKVADPTP DATA SEQUENCE FHIQAEVTMK TNFFGTRDVC TELLPLIKPQ GRVVNVSSIM SVRALKSCSP DATA SEQUENCE ELQQKFRSET ITEEELVGLM NKFVEDTKKG VHQKEGWPSS AYGVTKIGVT DATA SEQUENCE VLSRIHARKL SEQRKGDKIL LNACCPGWVR TDMAGPKATK SPEEGAETPV DATA SEQUENCE YLALLPPDAE GPHGQFVSEK RVEQW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.558 174.600 -0.070 0.000 1.055 2 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 2 S CB 0.000 nan 63.200 nan 0.000 0.593 3 G N -0.011 108.736 108.800 -0.088 0.000 2.184 3 G HA2 -0.078 3.883 3.960 0.001 0.000 0.264 3 G HA3 -0.078 3.883 3.960 0.001 0.000 0.264 3 G C 0.455 175.174 174.900 -0.302 0.000 0.975 3 G CA 0.621 45.626 45.100 -0.158 0.000 0.642 3 G HN 2.169 nan 8.290 nan 0.000 0.536 4 I N -0.192 120.282 120.570 -0.160 0.000 2.396 4 I HA 0.557 4.728 4.170 0.001 0.000 0.292 4 I C 0.232 176.301 176.117 -0.080 0.000 0.999 4 I CA -1.058 60.170 61.300 -0.121 0.000 1.310 4 I CB 0.669 38.699 38.000 0.050 0.000 1.404 4 I HN 0.061 nan 8.210 nan 0.000 0.496 5 H N 5.261 124.377 119.070 0.077 0.000 2.562 5 H HA 0.430 4.987 4.556 0.001 0.000 0.352 5 H C -0.428 175.017 175.328 0.195 0.000 1.125 5 H CA -0.446 55.663 56.048 0.102 0.000 1.379 5 H CB 2.598 32.345 29.762 -0.026 0.000 1.464 5 H HN 0.541 nan 8.280 nan 0.000 0.563 6 V N 1.317 121.367 119.914 0.227 0.000 2.709 6 V HA 0.649 4.770 4.120 0.001 0.000 0.308 6 V C -0.853 175.088 176.094 -0.256 0.000 1.062 6 V CA -0.506 61.722 62.300 -0.120 0.000 0.901 6 V CB 1.473 32.763 31.823 -0.889 0.000 1.003 6 V HN 0.980 nan 8.190 nan 0.000 0.425 7 A N 6.119 128.604 122.820 -0.560 0.000 2.356 7 A HA 0.986 5.306 4.320 0.001 0.000 0.323 7 A C -1.282 176.088 177.584 -0.356 0.000 1.119 7 A CA -0.712 50.897 52.037 -0.714 0.000 0.790 7 A CB 1.717 19.932 19.000 -1.308 0.000 1.273 7 A HN 1.326 nan 8.150 nan 0.000 0.452 8 L N 1.509 122.575 121.223 -0.262 0.000 2.482 8 L HA 0.699 5.039 4.340 0.001 0.000 0.263 8 L C -1.721 175.075 176.870 -0.123 0.000 0.957 8 L CA -0.529 54.219 54.840 -0.154 0.000 0.836 8 L CB 2.272 44.258 42.059 -0.122 0.000 1.324 8 L HN 0.495 nan 8.230 nan 0.000 0.406 9 V N 2.226 122.089 119.914 -0.084 0.000 2.487 9 V HA 0.560 4.680 4.120 0.001 0.000 0.298 9 V C 0.199 176.270 176.094 -0.039 0.000 1.028 9 V CA -0.370 61.896 62.300 -0.057 0.000 0.860 9 V CB 1.950 33.750 31.823 -0.038 0.000 0.991 9 V HN 0.845 nan 8.190 nan 0.000 0.427 10 T N 0.406 114.941 114.554 -0.031 0.000 2.918 10 T HA 0.584 4.934 4.350 0.001 0.000 0.283 10 T C 0.898 175.598 174.700 -0.000 0.000 1.001 10 T CA 0.263 62.351 62.100 -0.020 0.000 1.041 10 T CB 1.405 70.261 68.868 -0.019 0.000 1.028 10 T HN 2.063 nan 8.240 nan 0.000 0.511 11 G N 0.465 109.272 108.800 0.012 0.000 2.314 11 G HA2 -0.086 3.874 3.960 0.001 0.000 0.292 11 G HA3 -0.086 3.874 3.960 0.001 0.000 0.292 11 G C 0.754 175.672 174.900 0.031 0.000 1.059 11 G CA 0.078 45.193 45.100 0.025 0.000 0.982 11 G HN 1.440 nan 8.290 nan 0.000 0.505 12 G N 0.098 108.924 108.800 0.044 0.000 2.939 12 G HA2 0.052 4.012 3.960 0.001 0.000 0.210 12 G HA3 0.052 4.012 3.960 0.001 0.000 0.210 12 G C 1.409 176.346 174.900 0.063 0.000 1.160 12 G CA 0.822 45.952 45.100 0.050 0.000 0.770 12 G HN 0.776 nan 8.290 nan 0.000 0.543 13 N N 0.962 119.704 118.700 0.069 0.000 2.457 13 N HA -0.003 4.737 4.740 0.001 0.000 0.180 13 N C 0.686 176.211 175.510 0.025 0.000 1.050 13 N CA 0.645 53.727 53.050 0.054 0.000 0.906 13 N CB 0.064 38.584 38.487 0.055 0.000 0.968 13 N HN 0.549 nan 8.380 nan 0.000 0.445 14 K N -2.547 117.866 120.400 0.022 0.000 2.556 14 K HA 0.539 4.859 4.320 0.001 0.000 0.289 14 K C 0.253 176.860 176.600 0.010 0.000 1.040 14 K CA -0.467 55.826 56.287 0.010 0.000 0.894 14 K CB 1.322 33.824 32.500 0.002 0.000 1.547 14 K HN -0.068 nan 8.250 nan 0.000 0.417 15 G N 0.836 109.638 108.800 0.003 0.000 2.552 15 G HA2 -0.313 3.647 3.960 0.001 0.000 0.265 15 G HA3 -0.313 3.647 3.960 0.001 0.000 0.265 15 G C 0.725 175.629 174.900 0.007 0.000 1.234 15 G CA 0.216 45.317 45.100 0.003 0.000 0.944 15 G HN 0.682 nan 8.290 nan 0.000 0.568 16 I N 2.000 122.578 120.570 0.014 0.000 2.493 16 I HA -0.019 4.151 4.170 0.001 0.000 0.254 16 I C 2.932 179.059 176.117 0.016 0.000 1.160 16 I CA 1.629 62.938 61.300 0.016 0.000 1.445 16 I CB -0.659 37.357 38.000 0.027 0.000 1.086 16 I HN 0.623 nan 8.210 nan 0.000 0.433 17 G N 1.075 109.885 108.800 0.018 0.000 2.403 17 G HA2 -0.168 3.792 3.960 0.001 0.000 0.216 17 G HA3 -0.168 3.792 3.960 0.001 0.000 0.216 17 G C 1.663 176.573 174.900 0.016 0.000 1.154 17 G CA 0.048 45.158 45.100 0.016 0.000 0.784 17 G HN 0.266 nan 8.290 nan 0.000 0.538 18 L N 0.867 122.101 121.223 0.018 0.000 2.093 18 L HA 0.053 4.394 4.340 0.001 0.000 0.208 18 L C 2.914 179.794 176.870 0.017 0.000 1.085 18 L CA 2.037 56.890 54.840 0.021 0.000 0.755 18 L CB -0.724 41.345 42.059 0.017 0.000 0.904 18 L HN 0.306 nan 8.230 nan 0.000 0.435 19 A N 0.074 122.901 122.820 0.012 0.000 1.929 19 A HA -0.137 4.183 4.320 0.001 0.000 0.216 19 A C 2.149 179.741 177.584 0.013 0.000 1.176 19 A CA 1.214 53.258 52.037 0.011 0.000 0.628 19 A CB -0.461 18.543 19.000 0.008 0.000 0.816 19 A HN 0.465 nan 8.150 nan 0.000 0.444 20 I N -0.426 120.151 120.570 0.011 0.000 2.179 20 I HA -0.220 3.950 4.170 0.001 0.000 0.242 20 I C 2.352 178.469 176.117 0.000 0.000 1.088 20 I CA 1.104 62.407 61.300 0.005 0.000 1.357 20 I CB -0.366 37.633 38.000 -0.003 0.000 1.051 20 I HN 0.143 nan 8.210 nan 0.000 0.409 21 V N 0.919 120.835 119.914 0.003 0.000 2.282 21 V HA -0.349 3.772 4.120 0.001 0.000 0.249 21 V C 2.656 178.764 176.094 0.023 0.000 1.057 21 V CA 2.232 64.538 62.300 0.010 0.000 1.032 21 V CB -0.836 31.002 31.823 0.026 0.000 0.645 21 V HN 0.439 nan 8.190 nan 0.000 0.447 22 R N -0.069 120.446 120.500 0.025 0.000 2.083 22 R HA -0.205 4.135 4.340 0.001 0.000 0.237 22 R C 2.057 178.377 176.300 0.035 0.000 1.137 22 R CA 2.242 58.359 56.100 0.030 0.000 0.951 22 R CB -0.386 29.928 30.300 0.023 0.000 0.851 22 R HN 0.545 nan 8.270 nan 0.000 0.434 23 D N 0.177 120.596 120.400 0.031 0.000 2.277 23 D HA -0.076 4.565 4.640 0.001 0.000 0.208 23 D C 1.972 178.304 176.300 0.054 0.000 0.962 23 D CA 0.685 54.709 54.000 0.039 0.000 0.865 23 D CB 0.163 40.984 40.800 0.035 0.000 0.939 23 D HN 0.311 nan 8.370 nan 0.000 0.510 24 L N 0.344 121.593 121.223 0.044 0.000 2.072 24 L HA -0.138 4.202 4.340 0.001 0.000 0.205 24 L C 2.699 179.642 176.870 0.121 0.000 1.079 24 L CA 0.577 55.456 54.840 0.065 0.000 0.752 24 L CB -0.347 41.693 42.059 -0.033 0.000 0.906 24 L HN 0.105 nan 8.230 nan 0.000 0.436 25 C N 0.139 119.491 119.300 0.087 0.000 2.385 25 C HA -0.203 4.258 4.460 0.001 0.000 0.275 25 C C 2.957 178.001 174.990 0.091 0.000 1.207 25 C CA 0.944 60.020 59.018 0.096 0.000 1.760 25 C CB -1.063 26.719 27.740 0.070 0.000 2.051 25 C HN 0.457 nan 8.230 nan 0.000 0.467 26 R N 0.360 120.904 120.500 0.072 0.000 2.073 26 R HA -0.057 4.283 4.340 0.001 0.000 0.234 26 R C 1.931 178.270 176.300 0.065 0.000 1.134 26 R CA 1.260 57.396 56.100 0.059 0.000 0.952 26 R CB -0.456 29.871 30.300 0.045 0.000 0.850 26 R HN 0.505 nan 8.270 nan 0.000 0.433 27 L N -0.810 120.466 121.223 0.088 0.000 2.515 27 L HA 0.200 4.540 4.340 0.001 0.000 0.223 27 L C 0.569 177.502 176.870 0.106 0.000 1.079 27 L CA -0.337 54.553 54.840 0.083 0.000 0.857 27 L CB 0.217 42.325 42.059 0.081 0.000 1.050 27 L HN 0.006 nan 8.230 nan 0.000 0.476 28 F N 1.288 121.234 119.950 -0.007 0.000 2.411 28 F HA 0.242 4.770 4.527 0.001 0.000 0.350 28 F C 0.591 176.386 175.800 -0.009 0.000 1.114 28 F CA -0.825 57.164 58.000 -0.018 0.000 1.135 28 F CB 0.923 39.912 39.000 -0.018 0.000 1.120 28 F HN -0.181 nan 8.300 nan 0.000 0.495 29 S N 5.205 120.552 115.700 -0.589 0.000 2.430 29 S HA 0.636 5.107 4.470 0.001 0.000 0.282 29 S C 0.426 174.640 174.600 -0.643 0.000 1.186 29 S CA 0.096 58.012 58.200 -0.475 0.000 1.060 29 S CB 0.285 63.266 63.200 -0.365 0.000 0.966 29 S HN 1.301 nan 8.310 nan 0.000 0.501 30 G N 3.152 111.845 108.800 -0.177 0.000 2.306 30 G HA2 -0.024 3.936 3.960 0.001 0.000 0.262 30 G HA3 -0.024 3.936 3.960 0.001 0.000 0.262 30 G C -1.928 173.120 174.900 0.247 0.000 1.263 30 G CA -1.002 44.135 45.100 0.061 0.000 1.088 30 G HN 0.534 nan 8.290 nan 0.000 0.489 31 D N 0.064 120.641 120.400 0.295 0.000 2.302 31 D HA 0.529 5.169 4.640 0.001 0.000 0.248 31 D C 0.163 176.573 176.300 0.183 0.000 1.094 31 D CA 0.099 54.237 54.000 0.229 0.000 0.897 31 D CB 1.747 42.675 40.800 0.214 0.000 1.200 31 D HN 0.458 nan 8.370 nan 0.000 0.429 32 V N 2.376 122.366 119.914 0.128 0.000 2.409 32 V HA 0.261 4.381 4.120 0.001 0.000 0.291 32 V C 0.027 176.144 176.094 0.038 0.000 1.020 32 V CA -0.881 61.436 62.300 0.029 0.000 0.848 32 V CB 1.835 33.680 31.823 0.037 0.000 0.990 32 V HN 0.233 nan 8.190 nan 0.000 0.430 33 V N 6.268 126.175 119.914 -0.012 0.000 2.333 33 V HA 0.350 4.471 4.120 0.001 0.000 0.274 33 V C 0.054 176.149 176.094 0.000 0.000 1.028 33 V CA -0.384 61.934 62.300 0.030 0.000 0.851 33 V CB 1.429 33.282 31.823 0.050 0.000 1.000 33 V HN 0.757 nan 8.190 nan 0.000 0.456 34 L N 6.481 127.736 121.223 0.053 0.000 2.360 34 L HA 0.499 4.839 4.340 0.001 0.000 0.276 34 L C 0.674 177.535 176.870 -0.015 0.000 1.121 34 L CA 0.295 55.181 54.840 0.078 0.000 0.845 34 L CB 1.076 43.244 42.059 0.182 0.000 1.143 34 L HN 0.895 nan 8.230 nan 0.000 0.452 35 T N 2.318 116.840 114.554 -0.054 0.000 2.932 35 T HA 0.903 5.254 4.350 0.001 0.000 0.289 35 T C -0.563 174.152 174.700 0.024 0.000 1.039 35 T CA -0.414 61.581 62.100 -0.176 0.000 1.024 35 T CB 2.002 70.770 68.868 -0.165 0.000 1.090 35 T HN 0.876 nan 8.240 nan 0.000 0.496 36 A N 1.599 124.455 122.820 0.060 0.000 2.540 36 A HA 0.597 4.918 4.320 0.001 0.000 0.297 36 A C 0.810 178.472 177.584 0.130 0.000 1.056 36 A CA -0.853 51.292 52.037 0.180 0.000 0.700 36 A CB 1.263 20.481 19.000 0.363 0.000 1.280 36 A HN 1.033 nan 8.150 nan 0.000 0.398 37 R N 0.999 121.547 120.500 0.079 0.000 2.092 37 R HA -0.027 4.313 4.340 0.001 0.000 0.231 37 R C -0.034 176.309 176.300 0.072 0.000 1.119 37 R CA 1.407 57.542 56.100 0.057 0.000 0.970 37 R CB -0.249 30.071 30.300 0.033 0.000 0.864 37 R HN 0.564 nan 8.270 nan 0.000 0.440 38 D N 0.411 120.856 120.400 0.075 0.000 2.295 38 D HA 0.097 4.738 4.640 0.001 0.000 0.248 38 D C 1.085 177.440 176.300 0.092 0.000 1.154 38 D CA -0.250 53.785 54.000 0.058 0.000 0.857 38 D CB 1.759 42.572 40.800 0.021 0.000 1.117 38 D HN -0.098 nan 8.370 nan 0.000 0.468 39 V N 3.185 123.147 119.914 0.080 0.000 2.252 39 V HA -0.310 3.811 4.120 0.001 0.000 0.249 39 V C 2.608 178.576 176.094 -0.210 0.000 1.056 39 V CA 2.425 64.723 62.300 -0.003 0.000 1.022 39 V CB -1.198 30.629 31.823 0.006 0.000 0.641 39 V HN 0.879 nan 8.190 nan 0.000 0.445 40 T N -0.956 113.523 114.554 -0.125 0.000 2.746 40 T HA -0.237 4.113 4.350 0.001 0.000 0.267 40 T C 1.959 176.575 174.700 -0.141 0.000 1.039 40 T CA 1.446 63.462 62.100 -0.140 0.000 1.142 40 T CB -0.458 68.358 68.868 -0.085 0.000 0.866 40 T HN 0.437 nan 8.240 nan 0.000 0.444 41 R N 0.861 121.307 120.500 -0.090 0.000 2.105 41 R HA -0.008 4.333 4.340 0.001 0.000 0.239 41 R C 2.911 179.157 176.300 -0.091 0.000 1.135 41 R CA 1.469 57.530 56.100 -0.064 0.000 0.967 41 R CB -0.932 29.357 30.300 -0.018 0.000 0.861 41 R HN 0.609 nan 8.270 nan 0.000 0.442 42 G N 0.607 109.317 108.800 -0.150 0.000 2.394 42 G HA2 -0.252 3.708 3.960 0.001 0.000 0.214 42 G HA3 -0.252 3.708 3.960 0.001 0.000 0.214 42 G C 1.252 175.879 174.900 -0.455 0.000 1.176 42 G CA 0.202 45.193 45.100 -0.182 0.000 0.786 42 G HN 0.310 nan 8.290 nan 0.000 0.533 43 Q N 0.246 119.640 119.800 -0.678 0.000 2.119 43 Q HA 0.045 4.386 4.340 0.001 0.000 0.201 43 Q C 2.996 178.857 176.000 -0.233 0.000 0.972 43 Q CA 1.096 56.602 55.803 -0.493 0.000 0.847 43 Q CB -0.255 28.217 28.738 -0.443 0.000 0.903 43 Q HN 0.457 nan 8.270 nan 0.000 0.433 44 A N 1.229 123.943 122.820 -0.178 0.000 1.908 44 A HA -0.181 4.140 4.320 0.001 0.000 0.218 44 A C 2.277 179.817 177.584 -0.073 0.000 1.181 44 A CA 1.794 53.769 52.037 -0.104 0.000 0.627 44 A CB -0.770 18.182 19.000 -0.081 0.000 0.818 44 A HN 0.407 nan 8.150 nan 0.000 0.445 45 A N -0.933 121.847 122.820 -0.067 0.000 1.929 45 A HA 0.123 4.444 4.320 0.001 0.000 0.216 45 A C 2.212 179.789 177.584 -0.011 0.000 1.176 45 A CA 1.407 53.429 52.037 -0.025 0.000 0.628 45 A CB -0.821 18.180 19.000 0.002 0.000 0.816 45 A HN 0.338 nan 8.150 nan 0.000 0.444 46 V N 0.258 120.158 119.914 -0.024 0.000 2.287 46 V HA -0.301 3.819 4.120 0.001 0.000 0.248 46 V C 2.784 178.872 176.094 -0.010 0.000 1.053 46 V CA 2.217 64.518 62.300 0.001 0.000 1.027 46 V CB -0.691 31.128 31.823 -0.007 0.000 0.646 46 V HN 0.546 nan 8.190 nan 0.000 0.447 47 Q N -0.568 119.210 119.800 -0.038 0.000 2.135 47 Q HA -0.259 4.082 4.340 0.001 0.000 0.204 47 Q C 2.232 178.222 176.000 -0.015 0.000 0.981 47 Q CA 1.686 57.472 55.803 -0.028 0.000 0.856 47 Q CB -0.481 28.232 28.738 -0.043 0.000 0.902 47 Q HN 0.684 nan 8.270 nan 0.000 0.425 48 Q N 0.022 119.813 119.800 -0.016 0.000 2.014 48 Q HA -0.141 4.199 4.340 0.001 0.000 0.207 48 Q C 2.267 178.268 176.000 0.002 0.000 0.993 48 Q CA 1.193 56.991 55.803 -0.008 0.000 0.850 48 Q CB -0.144 28.589 28.738 -0.007 0.000 0.916 48 Q HN 0.377 nan 8.270 nan 0.000 0.417 49 L N 0.259 121.487 121.223 0.009 0.000 2.131 49 L HA -0.221 4.120 4.340 0.001 0.000 0.210 49 L C 2.439 179.321 176.870 0.020 0.000 1.092 49 L CA 1.080 55.932 54.840 0.019 0.000 0.759 49 L CB -0.388 41.690 42.059 0.031 0.000 0.903 49 L HN 0.331 nan 8.230 nan 0.000 0.435 50 Q N -0.248 119.562 119.800 0.017 0.000 2.170 50 Q HA -0.154 4.187 4.340 0.001 0.000 0.203 50 Q C 2.327 178.334 176.000 0.012 0.000 0.976 50 Q CA 1.437 57.251 55.803 0.017 0.000 0.858 50 Q CB -0.152 28.595 28.738 0.014 0.000 0.907 50 Q HN 0.550 nan 8.270 nan 0.000 0.433 51 A N 0.875 123.699 122.820 0.006 0.000 2.119 51 A HA -0.139 4.181 4.320 0.001 0.000 0.217 51 A C 1.340 178.927 177.584 0.006 0.000 1.153 51 A CA 0.891 52.930 52.037 0.004 0.000 0.692 51 A CB -0.051 18.949 19.000 -0.001 0.000 0.799 51 A HN 0.310 nan 8.150 nan 0.000 0.458 52 E N -1.533 118.673 120.200 0.009 0.000 2.474 52 E HA 0.310 4.661 4.350 0.001 0.000 0.195 52 E C 0.995 177.605 176.600 0.015 0.000 1.039 52 E CA 0.266 56.673 56.400 0.011 0.000 0.881 52 E CB 0.153 29.860 29.700 0.012 0.000 0.970 52 E HN 0.654 nan 8.360 nan 0.000 0.486 53 G N 1.162 109.972 108.800 0.017 0.000 2.159 53 G HA2 -0.232 3.728 3.960 0.001 0.000 0.227 53 G HA3 -0.232 3.728 3.960 0.001 0.000 0.227 53 G C 0.051 174.967 174.900 0.027 0.000 0.986 53 G CA -0.205 44.907 45.100 0.020 0.000 0.651 53 G HN 0.104 nan 8.290 nan 0.000 0.523 54 L N 0.317 121.559 121.223 0.031 0.000 2.358 54 L HA 0.790 5.130 4.340 0.001 0.000 0.268 54 L C 0.600 177.499 176.870 0.048 0.000 1.032 54 L CA -0.867 53.998 54.840 0.042 0.000 0.805 54 L CB 2.049 44.134 42.059 0.044 0.000 1.253 54 L HN -0.009 nan 8.230 nan 0.000 0.452 55 S N 0.945 116.681 115.700 0.061 0.000 2.139 55 S HA 0.318 4.788 4.470 0.001 0.000 0.183 55 S C -2.418 172.237 174.600 0.092 0.000 1.473 55 S CA -0.923 57.319 58.200 0.072 0.000 1.263 55 S CB 0.115 63.358 63.200 0.071 0.000 1.170 55 S HN 0.391 nan 8.310 nan 0.000 0.430 56 P HA 0.434 nan 4.420 nan 0.000 0.276 56 P C -0.129 177.257 177.300 0.142 0.000 1.244 56 P CA -0.668 62.499 63.100 0.112 0.000 0.801 56 P CB 0.765 32.528 31.700 0.104 0.000 1.006 57 R N 0.430 121.029 120.500 0.166 0.000 2.543 57 R HA 0.623 4.963 4.340 0.001 0.000 0.268 57 R C -0.606 175.833 176.300 0.232 0.000 1.067 57 R CA -0.593 55.633 56.100 0.210 0.000 1.142 57 R CB -0.304 30.150 30.300 0.258 0.000 1.110 57 R HN 0.493 nan 8.270 nan 0.000 0.549 58 F N 1.071 121.062 119.950 0.068 0.000 2.540 58 F HA 0.411 4.939 4.527 0.001 0.000 0.317 58 F C -0.888 174.893 175.800 -0.032 0.000 1.104 58 F CA -0.519 57.489 58.000 0.013 0.000 0.913 58 F CB 1.370 40.355 39.000 -0.024 0.000 1.170 58 F HN 0.347 nan 8.300 nan 0.000 0.450 59 H N 4.845 123.170 119.070 -1.241 0.000 2.806 59 H HA 0.235 4.791 4.556 0.001 0.000 0.367 59 H C -1.054 173.415 175.328 -1.432 0.000 1.136 59 H CA -0.581 54.763 56.048 -1.175 0.000 1.178 59 H CB 2.248 31.498 29.762 -0.855 0.000 1.718 59 H HN 0.626 nan 8.280 nan 0.000 0.540 60 Q N 2.665 121.869 119.800 -0.995 0.000 2.386 60 Q HA 0.148 4.488 4.340 0.001 0.000 0.282 60 Q C -1.265 174.663 176.000 -0.121 0.000 1.050 60 Q CA 0.050 55.630 55.803 -0.372 0.000 0.918 60 Q CB 0.398 29.037 28.738 -0.166 0.000 1.266 60 Q HN 0.501 nan 8.270 nan 0.000 0.423 61 L N 3.968 125.152 121.223 -0.065 0.000 2.795 61 L HA 0.298 4.638 4.340 0.001 0.000 0.260 61 L C -1.900 174.969 176.870 -0.002 0.000 0.935 61 L CA -0.225 54.603 54.840 -0.020 0.000 0.985 61 L CB 1.958 43.992 42.059 -0.042 0.000 1.433 61 L HN 0.531 nan 8.230 nan 0.000 0.447 62 D N 4.922 125.326 120.400 0.007 0.000 2.453 62 D HA 0.303 4.944 4.640 0.001 0.000 0.238 62 D C 1.348 177.654 176.300 0.009 0.000 1.088 62 D CA -0.358 53.649 54.000 0.012 0.000 0.854 62 D CB 1.260 42.069 40.800 0.015 0.000 1.076 62 D HN 0.690 nan 8.370 nan 0.000 0.533 63 I N 0.187 120.762 120.570 0.009 0.000 2.916 63 I HA -0.061 4.110 4.170 0.001 0.000 0.267 63 I C 0.331 176.458 176.117 0.016 0.000 1.263 63 I CA 0.801 62.105 61.300 0.007 0.000 1.471 63 I CB 0.197 38.199 38.000 0.003 0.000 1.089 63 I HN -0.013 nan 8.210 nan 0.000 0.468 64 D N 1.197 121.610 120.400 0.021 0.000 2.340 64 D HA 0.041 4.682 4.640 0.001 0.000 0.220 64 D C -0.062 176.249 176.300 0.018 0.000 1.039 64 D CA 0.695 54.711 54.000 0.026 0.000 0.866 64 D CB -0.006 40.811 40.800 0.028 0.000 0.913 64 D HN 0.420 nan 8.370 nan 0.000 0.523 65 D N 0.288 120.696 120.400 0.014 0.000 2.549 65 D HA 0.055 4.695 4.640 0.001 0.000 0.251 65 D C 0.776 177.081 176.300 0.009 0.000 1.153 65 D CA -0.605 53.401 54.000 0.011 0.000 0.861 65 D CB 1.503 42.310 40.800 0.011 0.000 1.207 65 D HN -0.177 nan 8.370 nan 0.000 0.543 66 L N 3.743 124.971 121.223 0.008 0.000 2.093 66 L HA -0.065 4.275 4.340 0.001 0.000 0.208 66 L C 1.985 178.860 176.870 0.008 0.000 1.085 66 L CA 1.669 56.513 54.840 0.006 0.000 0.755 66 L CB -0.346 41.716 42.059 0.006 0.000 0.904 66 L HN 0.515 nan 8.230 nan 0.000 0.435 67 Q N -0.796 119.010 119.800 0.010 0.000 2.084 67 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 67 Q C 2.383 178.395 176.000 0.020 0.000 0.978 67 Q CA 1.964 57.775 55.803 0.014 0.000 0.844 67 Q CB -0.308 28.438 28.738 0.013 0.000 0.898 67 Q HN 0.586 nan 8.270 nan 0.000 0.426 68 S N -0.035 115.676 115.700 0.018 0.000 2.359 68 S HA -0.104 4.366 4.470 0.001 0.000 0.224 68 S C 2.045 176.657 174.600 0.021 0.000 1.035 68 S CA 1.250 59.465 58.200 0.025 0.000 1.018 68 S CB -0.208 63.002 63.200 0.017 0.000 0.876 68 S HN 0.440 nan 8.310 nan 0.000 0.448 69 I N 0.766 121.340 120.570 0.007 0.000 2.252 69 I HA -0.143 4.028 4.170 0.001 0.000 0.245 69 I C 2.746 178.858 176.117 -0.008 0.000 1.102 69 I CA 1.085 62.381 61.300 -0.007 0.000 1.385 69 I CB -0.307 37.688 38.000 -0.009 0.000 1.064 69 I HN 0.217 nan 8.210 nan 0.000 0.414 70 R N 0.808 121.309 120.500 0.003 0.000 2.092 70 R HA -0.057 4.284 4.340 0.001 0.000 0.231 70 R C 2.491 178.801 176.300 0.017 0.000 1.119 70 R CA 1.288 57.392 56.100 0.007 0.000 0.970 70 R CB -0.445 29.860 30.300 0.010 0.000 0.864 70 R HN 0.334 nan 8.270 nan 0.000 0.440 71 A N 1.562 124.401 122.820 0.032 0.000 1.940 71 A HA -0.184 4.136 4.320 0.001 0.000 0.219 71 A C 2.095 179.694 177.584 0.025 0.000 1.176 71 A CA 1.260 53.334 52.037 0.061 0.000 0.631 71 A CB -0.436 18.621 19.000 0.096 0.000 0.814 71 A HN 0.259 nan 8.150 nan 0.000 0.446 72 L N -0.089 121.104 121.223 -0.050 0.000 2.056 72 L HA -0.079 4.261 4.340 0.001 0.000 0.207 72 L C 2.381 179.209 176.870 -0.070 0.000 1.078 72 L CA 2.346 57.044 54.840 -0.238 0.000 0.749 72 L CB -0.684 41.259 42.059 -0.193 0.000 0.901 72 L HN 0.471 nan 8.230 nan 0.000 0.433 73 R N -0.306 120.181 120.500 -0.023 0.000 2.080 73 R HA -0.203 4.137 4.340 0.001 0.000 0.236 73 R C 1.852 178.164 176.300 0.019 0.000 1.137 73 R CA 2.188 58.288 56.100 -0.001 0.000 0.943 73 R CB -0.577 29.718 30.300 -0.007 0.000 0.846 73 R HN 0.428 nan 8.270 nan 0.000 0.431 74 D N 0.113 120.534 120.400 0.034 0.000 2.104 74 D HA -0.197 4.443 4.640 0.001 0.000 0.194 74 D C 1.633 177.973 176.300 0.066 0.000 0.994 74 D CA 1.387 55.414 54.000 0.044 0.000 0.830 74 D CB -0.582 40.251 40.800 0.055 0.000 0.959 74 D HN 0.286 nan 8.370 nan 0.000 0.452 75 F N 1.358 121.267 119.950 -0.068 0.000 2.091 75 F HA -0.191 4.337 4.527 0.001 0.000 0.299 75 F C 2.076 177.862 175.800 -0.023 0.000 1.103 75 F CA 1.313 59.275 58.000 -0.064 0.000 1.228 75 F CB -0.299 38.605 39.000 -0.160 0.000 0.984 75 F HN -0.097 nan 8.300 nan 0.000 0.477 76 L N 0.078 121.268 121.223 -0.055 0.000 2.046 76 L HA -0.188 4.152 4.340 0.001 0.000 0.208 76 L C 2.736 179.572 176.870 -0.056 0.000 1.077 76 L CA 1.447 56.251 54.840 -0.060 0.000 0.747 76 L CB -0.731 41.354 42.059 0.043 0.000 0.896 76 L HN 0.082 nan 8.230 nan 0.000 0.432 77 R N 0.177 120.648 120.500 -0.049 0.000 2.096 77 R HA -0.226 4.114 4.340 0.001 0.000 0.240 77 R C 2.362 178.604 176.300 -0.096 0.000 1.139 77 R CA 1.672 57.743 56.100 -0.049 0.000 0.952 77 R CB -0.277 30.005 30.300 -0.031 0.000 0.854 77 R HN 0.262 nan 8.270 nan 0.000 0.436 78 K N 0.303 120.622 120.400 -0.135 0.000 2.002 78 K HA -0.149 4.172 4.320 0.001 0.000 0.209 78 K C 2.066 178.497 176.600 -0.281 0.000 1.048 78 K CA 1.435 57.622 56.287 -0.166 0.000 0.930 78 K CB 0.171 32.589 32.500 -0.137 0.000 0.714 78 K HN 0.083 nan 8.250 nan 0.000 0.438 79 E N -1.012 118.897 120.200 -0.486 0.000 2.122 79 E HA -0.089 4.261 4.350 0.001 0.000 0.190 79 E C 1.345 177.467 176.600 -0.796 0.000 0.977 79 E CA 1.245 57.175 56.400 -0.783 0.000 0.820 79 E CB 0.224 29.142 29.700 -1.303 0.000 0.770 79 E HN 0.438 nan 8.360 nan 0.000 0.462 80 Y N -1.269 118.889 120.300 -0.236 0.000 2.432 80 Y HA 0.322 4.873 4.550 0.001 0.000 0.252 80 Y C 1.357 177.188 175.900 -0.114 0.000 1.097 80 Y CA 0.223 58.231 58.100 -0.154 0.000 1.250 80 Y CB 1.238 39.620 38.460 -0.130 0.000 1.245 80 Y HN 0.105 nan 8.280 nan 0.000 0.522 81 G N 0.296 109.105 108.800 0.014 0.000 2.143 81 G HA2 0.087 4.048 3.960 0.001 0.000 0.248 81 G HA3 0.087 4.048 3.960 0.001 0.000 0.248 81 G C 0.618 175.527 174.900 0.016 0.000 0.991 81 G CA 0.224 45.324 45.100 0.001 0.000 0.689 81 G HN 1.144 nan 8.290 nan 0.000 0.522 82 G N -1.694 107.126 108.800 0.034 0.000 2.250 82 G HA2 0.453 4.413 3.960 0.001 0.000 0.252 82 G HA3 0.453 4.413 3.960 0.001 0.000 0.252 82 G C -1.354 173.550 174.900 0.007 0.000 1.325 82 G CA -0.009 45.100 45.100 0.016 0.000 1.091 82 G HN 1.738 nan 8.290 nan 0.000 0.476 83 L N 0.611 121.826 121.223 -0.014 0.000 2.470 83 L HA 0.681 5.021 4.340 0.001 0.000 0.268 83 L C 0.277 177.136 176.870 -0.018 0.000 0.964 83 L CA -0.407 54.402 54.840 -0.051 0.000 0.839 83 L CB 1.797 43.818 42.059 -0.063 0.000 1.276 83 L HN 0.686 nan 8.230 nan 0.000 0.403 84 D N 2.637 123.036 120.400 -0.002 0.000 2.202 84 D HA 0.100 4.740 4.640 0.001 0.000 0.214 84 D C -0.167 176.129 176.300 -0.007 0.000 0.967 84 D CA 1.205 55.247 54.000 0.070 0.000 0.871 84 D CB 0.693 41.646 40.800 0.255 0.000 1.020 84 D HN 0.259 nan 8.370 nan 0.000 0.474 85 V N 2.065 121.901 119.914 -0.130 0.000 2.444 85 V HA 0.290 4.410 4.120 0.001 0.000 0.294 85 V C -0.689 175.291 176.094 -0.190 0.000 1.022 85 V CA -0.773 61.409 62.300 -0.196 0.000 0.850 85 V CB 2.283 33.891 31.823 -0.360 0.000 0.992 85 V HN 0.011 nan 8.190 nan 0.000 0.426 86 L N 6.816 127.965 121.223 -0.124 0.000 2.333 86 L HA 0.745 5.085 4.340 0.001 0.000 0.280 86 L C -0.647 176.171 176.870 -0.086 0.000 1.004 86 L CA -0.068 54.711 54.840 -0.103 0.000 0.820 86 L CB 1.900 43.916 42.059 -0.071 0.000 1.247 86 L HN 0.426 nan 8.230 nan 0.000 0.416 87 V N 4.955 124.819 119.914 -0.084 0.000 2.378 87 V HA 0.427 4.547 4.120 0.001 0.000 0.288 87 V C -0.164 175.905 176.094 -0.041 0.000 1.016 87 V CA -0.758 61.507 62.300 -0.058 0.000 0.840 87 V CB 1.266 33.054 31.823 -0.058 0.000 0.994 87 V HN 0.691 nan 8.190 nan 0.000 0.431 88 N N 3.901 122.584 118.700 -0.029 0.000 2.739 88 N HA 0.060 4.800 4.740 0.001 0.000 0.266 88 N C 0.873 176.379 175.510 -0.007 0.000 1.168 88 N CA 0.159 53.197 53.050 -0.019 0.000 1.055 88 N CB 0.466 38.942 38.487 -0.019 0.000 1.393 88 N HN 0.775 nan 8.380 nan 0.000 0.514 89 N N 1.338 120.037 118.700 -0.002 0.000 2.439 89 N HA 0.027 4.767 4.740 0.001 0.000 0.176 89 N C 0.257 175.783 175.510 0.026 0.000 1.029 89 N CA -0.051 53.007 53.050 0.013 0.000 0.886 89 N CB 0.180 38.672 38.487 0.009 0.000 1.057 89 N HN 0.361 nan 8.380 nan 0.000 0.437 90 A N -0.330 122.502 122.820 0.020 0.000 2.567 90 A HA 0.489 4.810 4.320 0.001 0.000 0.240 90 A C 0.639 178.251 177.584 0.045 0.000 1.053 90 A CA 0.784 52.838 52.037 0.029 0.000 0.755 90 A CB -0.674 18.338 19.000 0.019 0.000 0.978 90 A HN 0.544 nan 8.150 nan 0.000 0.507 91 G N 0.429 109.267 108.800 0.062 0.000 2.451 91 G HA2 0.587 4.548 3.960 0.001 0.000 0.292 91 G HA3 0.587 4.548 3.960 0.001 0.000 0.292 91 G C -0.942 174.019 174.900 0.101 0.000 1.427 91 G CA -0.130 45.026 45.100 0.094 0.000 0.792 91 G HN 1.621 nan 8.290 nan 0.000 0.498 92 I N -2.942 117.712 120.570 0.140 0.000 3.074 92 I HA 0.973 5.144 4.170 0.001 0.000 0.310 92 I C -0.334 175.893 176.117 0.183 0.000 1.153 92 I CA -1.542 59.812 61.300 0.090 0.000 0.993 92 I CB 2.396 40.405 38.000 0.015 0.000 1.237 92 I HN 1.250 nan 8.210 nan 0.000 0.443 93 A N 2.653 125.495 122.820 0.038 0.000 2.517 93 A HA 0.752 5.072 4.320 0.001 0.000 0.297 93 A C -1.533 176.044 177.584 -0.012 0.000 1.050 93 A CA -0.360 51.696 52.037 0.032 0.000 0.694 93 A CB 0.933 19.693 19.000 -0.401 0.000 1.277 93 A HN 0.551 nan 8.150 nan 0.000 0.400 94 F N 2.345 122.298 119.950 0.005 0.000 2.412 94 F HA 0.321 4.849 4.527 0.001 0.000 0.348 94 F C 1.224 177.017 175.800 -0.012 0.000 1.102 94 F CA 0.294 58.296 58.000 0.003 0.000 1.196 94 F CB 1.144 40.155 39.000 0.018 0.000 1.144 94 F HN 0.453 nan 8.300 nan 0.000 0.541 95 K N 2.544 123.027 120.400 0.139 0.000 2.258 95 K HA 0.318 4.638 4.320 0.001 0.000 0.264 95 K C 1.090 177.771 176.600 0.135 0.000 1.007 95 K CA 0.100 56.444 56.287 0.096 0.000 0.941 95 K CB 0.544 33.078 32.500 0.057 0.000 0.966 95 K HN 0.618 nan 8.250 nan 0.000 0.480 96 V N 1.496 121.469 119.914 0.099 0.000 2.427 96 V HA -0.196 3.925 4.120 0.001 0.000 0.248 96 V C 2.043 178.190 176.094 0.088 0.000 1.051 96 V CA 2.600 64.959 62.300 0.099 0.000 1.048 96 V CB -0.939 nan 31.823 nan 0.000 0.666 96 V HN 0.870 nan 8.190 nan 0.000 0.456 97 A N -0.375 122.490 122.820 0.075 0.000 2.206 97 A HA 0.012 4.333 4.320 0.001 0.000 0.211 97 A C 1.212 178.841 177.584 0.074 0.000 1.158 97 A CA 0.644 52.720 52.037 0.064 0.000 0.761 97 A CB -0.477 18.553 19.000 0.050 0.000 0.801 97 A HN 0.637 nan 8.150 nan 0.000 0.473 98 D N 1.040 121.503 120.400 0.105 0.000 2.451 98 D HA 0.032 4.672 4.640 0.001 0.000 0.254 98 D C -1.360 174.997 176.300 0.094 0.000 1.204 98 D CA -1.230 52.847 54.000 0.128 0.000 0.896 98 D CB 1.035 41.980 40.800 0.242 0.000 1.136 98 D HN 0.203 nan 8.370 nan 0.000 0.499 99 P HA -0.032 nan 4.420 nan 0.000 0.245 99 P C 0.095 177.407 177.300 0.020 0.000 1.212 99 P CA -0.066 63.060 63.100 0.043 0.000 0.774 99 P CB -0.014 31.709 31.700 0.038 0.000 0.999 100 T N 3.576 118.142 114.554 0.019 0.000 2.867 100 T HA 0.020 4.370 4.350 0.001 0.000 0.290 100 T C -2.268 172.358 174.700 -0.122 0.000 1.025 100 T CA -0.056 62.013 62.100 -0.051 0.000 1.146 100 T CB -0.633 68.205 68.868 -0.051 0.000 1.024 100 T HN 0.129 nan 8.240 nan 0.000 0.519 101 P HA 0.035 nan 4.420 nan 0.000 0.264 101 P C 0.621 177.779 177.300 -0.236 0.000 1.193 101 P CA -0.279 62.734 63.100 -0.145 0.000 0.763 101 P CB 0.254 31.826 31.700 -0.214 0.000 0.810 102 F N 4.605 124.432 119.950 -0.205 0.000 2.111 102 F HA -0.328 4.199 4.527 0.001 0.000 0.300 102 F C 2.365 177.995 175.800 -0.284 0.000 1.088 102 F CA 2.145 60.013 58.000 -0.219 0.000 1.243 102 F CB -0.481 38.452 39.000 -0.111 0.000 0.996 102 F HN 0.545 nan 8.300 nan 0.000 0.483 103 H N -0.524 118.378 119.070 -0.280 0.000 2.457 103 H HA -0.109 4.447 4.556 0.001 0.000 0.294 103 H C 2.211 177.316 175.328 -0.372 0.000 1.064 103 H CA 1.865 57.684 56.048 -0.383 0.000 1.330 103 H CB -0.874 28.775 29.762 -0.188 0.000 1.395 103 H HN 0.430 nan 8.280 nan 0.000 0.541 104 I N 1.095 121.166 120.570 -0.831 0.000 2.406 104 I HA -0.193 3.977 4.170 0.001 0.000 0.249 104 I C 2.582 178.385 176.117 -0.522 0.000 1.122 104 I CA 0.655 61.611 61.300 -0.573 0.000 1.431 104 I CB -0.181 37.508 38.000 -0.519 0.000 1.087 104 I HN 0.244 nan 8.210 nan 0.000 0.424 105 Q N 1.079 120.405 119.800 -0.789 0.000 2.050 105 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 105 Q C 2.520 178.196 176.000 -0.540 0.000 0.980 105 Q CA 1.748 56.887 55.803 -1.107 0.000 0.840 105 Q CB -0.341 27.706 28.738 -1.151 0.000 0.898 105 Q HN 0.527 nan 8.270 nan 0.000 0.424 106 A N 1.721 124.155 122.820 -0.644 0.000 1.873 106 A HA -0.271 4.049 4.320 0.001 0.000 0.218 106 A C 2.103 179.563 177.584 -0.206 0.000 1.193 106 A CA 1.768 53.531 52.037 -0.457 0.000 0.629 106 A CB -0.606 17.860 19.000 -0.890 0.000 0.826 106 A HN 0.325 nan 8.150 nan 0.000 0.447 107 E N -0.112 119.954 120.200 -0.223 0.000 2.072 107 E HA -0.109 4.241 4.350 0.001 0.000 0.191 107 E C 2.138 178.750 176.600 0.020 0.000 0.985 107 E CA 1.515 57.869 56.400 -0.078 0.000 0.801 107 E CB -0.215 29.437 29.700 -0.080 0.000 0.750 107 E HN 0.323 nan 8.360 nan 0.000 0.452 108 V N 0.848 120.780 119.914 0.029 0.000 2.307 108 V HA -0.219 3.901 4.120 0.001 0.000 0.245 108 V C 2.470 178.687 176.094 0.205 0.000 1.045 108 V CA 2.096 64.485 62.300 0.148 0.000 1.024 108 V CB -0.784 31.201 31.823 0.270 0.000 0.651 108 V HN 0.306 nan 8.190 nan 0.000 0.449 109 T N -0.149 114.556 114.554 0.252 0.000 2.652 109 T HA -0.299 4.051 4.350 0.001 0.000 0.267 109 T C 1.902 176.719 174.700 0.196 0.000 1.039 109 T CA 2.184 64.434 62.100 0.250 0.000 1.153 109 T CB -0.378 68.663 68.868 0.289 0.000 0.863 109 T HN 0.289 nan 8.240 nan 0.000 0.428 110 M N 1.595 121.308 119.600 0.189 0.000 2.082 110 M HA -0.112 4.369 4.480 0.001 0.000 0.258 110 M C 2.104 178.633 176.300 0.382 0.000 1.069 110 M CA 1.719 57.175 55.300 0.260 0.000 1.102 110 M CB -0.454 32.316 32.600 0.283 0.000 1.336 110 M HN 0.163 nan 8.290 nan 0.000 0.404 111 K N -1.437 119.152 120.400 0.315 0.000 2.020 111 K HA -0.236 4.085 4.320 0.001 0.000 0.212 111 K C 2.032 178.770 176.600 0.230 0.000 1.050 111 K CA 2.330 58.784 56.287 0.279 0.000 0.929 111 K CB -0.674 31.904 32.500 0.131 0.000 0.714 111 K HN 0.551 nan 8.250 nan 0.000 0.443 112 T N -0.315 114.338 114.554 0.165 0.000 2.698 112 T HA -0.071 4.280 4.350 0.001 0.000 0.260 112 T C 1.698 176.459 174.700 0.103 0.000 1.044 112 T CA 1.545 63.714 62.100 0.115 0.000 1.149 112 T CB -0.384 68.532 68.868 0.081 0.000 0.864 112 T HN 0.275 nan 8.240 nan 0.000 0.419 113 N N 0.354 119.125 118.700 0.118 0.000 2.120 113 N HA 0.020 4.760 4.740 0.001 0.000 0.188 113 N C 1.383 176.935 175.510 0.071 0.000 1.024 113 N CA 1.384 54.481 53.050 0.080 0.000 0.852 113 N CB -0.520 38.003 38.487 0.061 0.000 1.003 113 N HN 0.525 nan 8.380 nan 0.000 0.424 114 F N -0.540 119.367 119.950 -0.071 0.000 2.298 114 F HA 0.255 4.782 4.527 0.001 0.000 0.282 114 F C 1.753 177.440 175.800 -0.188 0.000 1.045 114 F CA 0.439 58.311 58.000 -0.213 0.000 1.280 114 F CB -0.547 38.215 39.000 -0.398 0.000 1.114 114 F HN -0.144 nan 8.300 nan 0.000 0.546 115 F N 0.651 120.539 119.950 -0.103 0.000 2.259 115 F HA 0.065 4.593 4.527 0.001 0.000 0.298 115 F C 2.588 178.282 175.800 -0.177 0.000 1.088 115 F CA 1.234 59.106 58.000 -0.214 0.000 1.358 115 F CB -1.020 37.978 39.000 -0.004 0.000 1.040 115 F HN 0.125 nan 8.300 nan 0.000 0.505 116 G N -0.679 108.156 108.800 0.059 0.000 2.404 116 G HA2 -0.190 3.770 3.960 0.001 0.000 0.215 116 G HA3 -0.190 3.770 3.960 0.001 0.000 0.215 116 G C 1.701 176.575 174.900 -0.043 0.000 1.174 116 G CA 1.323 46.433 45.100 0.017 0.000 0.780 116 G HN 0.233 nan 8.290 nan 0.000 0.537 117 T N 0.427 114.933 114.554 -0.080 0.000 2.635 117 T HA -0.193 4.157 4.350 0.001 0.000 0.267 117 T C 2.306 176.926 174.700 -0.134 0.000 1.040 117 T CA 1.568 63.609 62.100 -0.098 0.000 1.156 117 T CB -0.200 68.605 68.868 -0.105 0.000 0.863 117 T HN 0.338 nan 8.240 nan 0.000 0.430 118 R N 0.837 121.171 120.500 -0.276 0.000 2.083 118 R HA -0.165 4.176 4.340 0.001 0.000 0.237 118 R C 1.959 178.205 176.300 -0.091 0.000 1.137 118 R CA 2.044 57.996 56.100 -0.247 0.000 0.951 118 R CB -0.334 29.651 30.300 -0.525 0.000 0.851 118 R HN 0.305 nan 8.270 nan 0.000 0.434 119 D N -0.147 120.215 120.400 -0.064 0.000 2.117 119 D HA -0.128 4.512 4.640 0.001 0.000 0.197 119 D C 1.971 178.255 176.300 -0.027 0.000 0.987 119 D CA 1.252 55.239 54.000 -0.022 0.000 0.829 119 D CB -0.181 40.619 40.800 -0.001 0.000 0.961 119 D HN 0.110 nan 8.370 nan 0.000 0.460 120 V N 0.750 120.644 119.914 -0.033 0.000 2.295 120 V HA -0.285 3.835 4.120 0.001 0.000 0.246 120 V C 2.705 178.774 176.094 -0.041 0.000 1.049 120 V CA 1.428 63.708 62.300 -0.034 0.000 1.024 120 V CB -0.575 31.228 31.823 -0.033 0.000 0.648 120 V HN 0.296 nan 8.190 nan 0.000 0.447 121 C N -0.339 118.938 119.300 -0.038 0.000 2.429 121 C HA -0.147 4.313 4.460 0.001 0.000 0.277 121 C C 2.946 177.872 174.990 -0.106 0.000 1.262 121 C CA 1.445 60.426 59.018 -0.061 0.000 1.733 121 C CB -1.406 26.333 27.740 -0.002 0.000 2.010 121 C HN 0.642 nan 8.230 nan 0.000 0.483 122 T N 1.288 115.799 114.554 -0.071 0.000 2.607 122 T HA -0.180 4.170 4.350 0.001 0.000 0.267 122 T C 1.685 176.352 174.700 -0.055 0.000 1.049 122 T CA 1.662 63.724 62.100 -0.064 0.000 1.162 122 T CB -0.314 68.540 68.868 -0.024 0.000 0.863 122 T HN 0.580 nan 8.240 nan 0.000 0.424 123 E N 0.936 121.112 120.200 -0.040 0.000 2.106 123 E HA 0.044 4.394 4.350 0.001 0.000 0.192 123 E C 2.282 178.859 176.600 -0.038 0.000 0.984 123 E CA 0.747 57.127 56.400 -0.032 0.000 0.806 123 E CB -0.272 29.415 29.700 -0.022 0.000 0.750 123 E HN 0.472 nan 8.360 nan 0.000 0.458 124 L N -0.054 121.140 121.223 -0.048 0.000 2.316 124 L HA 0.090 4.430 4.340 0.001 0.000 0.207 124 L C 2.490 179.328 176.870 -0.053 0.000 1.070 124 L CA 0.085 54.898 54.840 -0.047 0.000 0.820 124 L CB -0.285 41.746 42.059 -0.046 0.000 0.992 124 L HN 0.034 nan 8.230 nan 0.000 0.466 125 L N 0.715 121.894 121.223 -0.073 0.000 2.051 125 L HA -0.209 4.131 4.340 0.001 0.000 0.214 125 L C -0.265 176.569 176.870 -0.061 0.000 1.076 125 L CA 1.730 56.521 54.840 -0.082 0.000 0.758 125 L CB -1.893 40.078 42.059 -0.146 0.000 0.890 125 L HN 0.260 nan 8.230 nan 0.000 0.433 126 P HA -0.131 nan 4.420 nan 0.000 0.225 126 P C 1.504 178.787 177.300 -0.027 0.000 1.148 126 P CA 1.115 64.192 63.100 -0.039 0.000 0.779 126 P CB 0.047 31.727 31.700 -0.034 0.000 0.780 127 L N -2.152 119.054 121.223 -0.028 0.000 2.567 127 L HA 0.107 4.447 4.340 0.001 0.000 0.225 127 L C 0.803 177.663 176.870 -0.016 0.000 1.119 127 L CA -0.170 54.658 54.840 -0.019 0.000 0.871 127 L CB -0.383 41.665 42.059 -0.019 0.000 1.036 127 L HN -0.061 nan 8.230 nan 0.000 0.459 128 I N 1.794 122.352 120.570 -0.020 0.000 2.618 128 I HA 0.023 4.194 4.170 0.001 0.000 0.284 128 I C 0.711 176.828 176.117 -0.001 0.000 1.146 128 I CA 0.504 61.796 61.300 -0.014 0.000 1.425 128 I CB 0.485 38.475 38.000 -0.017 0.000 1.383 128 I HN 0.135 nan 8.210 nan 0.000 0.562 129 K N 7.005 127.413 120.400 0.014 0.000 2.090 129 K HA 0.413 4.734 4.320 0.001 0.000 0.249 129 K C -2.282 174.332 176.600 0.024 0.000 0.995 129 K CA -1.511 54.791 56.287 0.025 0.000 0.914 129 K CB 0.437 32.967 32.500 0.050 0.000 1.057 129 K HN 0.270 nan 8.250 nan 0.000 0.462 130 P HA -0.090 nan 4.420 nan 0.000 0.267 130 P C -0.651 176.660 177.300 0.018 0.000 1.201 130 P CA 0.465 63.572 63.100 0.012 0.000 0.775 130 P CB 0.397 32.104 31.700 0.010 0.000 0.854 131 Q N -1.920 117.880 119.800 0.000 0.000 2.439 131 Q HA -0.165 4.176 4.340 0.001 0.000 0.247 131 Q C 0.657 176.663 176.000 0.010 0.000 0.899 131 Q CA 1.621 57.421 55.803 -0.004 0.000 1.201 131 Q CB -2.551 26.183 28.738 -0.006 0.000 1.608 131 Q HN 0.763 nan 8.270 nan 0.000 0.563 132 G N -0.060 108.749 108.800 0.014 0.000 2.562 132 G HA2 0.576 4.536 3.960 0.001 0.000 0.275 132 G HA3 0.576 4.536 3.960 0.001 0.000 0.275 132 G C -0.237 174.667 174.900 0.008 0.000 1.196 132 G CA -0.533 44.580 45.100 0.022 0.000 0.908 132 G HN 0.054 nan 8.290 nan 0.000 0.524 133 R N -1.339 119.160 120.500 -0.000 0.000 2.686 133 R HA 0.594 4.934 4.340 0.001 0.000 0.283 133 R C -1.100 175.186 176.300 -0.023 0.000 0.978 133 R CA -0.545 55.549 56.100 -0.011 0.000 0.897 133 R CB 2.526 32.808 30.300 -0.030 0.000 1.192 133 R HN 0.362 nan 8.270 nan 0.000 0.457 134 V N 2.967 122.876 119.914 -0.008 0.000 2.588 134 V HA 0.562 4.682 4.120 0.001 0.000 0.304 134 V C -0.916 175.167 176.094 -0.018 0.000 1.042 134 V CA -0.789 61.501 62.300 -0.017 0.000 0.877 134 V CB 2.164 33.987 31.823 -0.000 0.000 0.996 134 V HN 0.461 nan 8.190 nan 0.000 0.425 135 V N 4.305 124.202 119.914 -0.029 0.000 2.443 135 V HA 0.502 4.622 4.120 0.001 0.000 0.293 135 V C -0.528 175.555 176.094 -0.018 0.000 1.021 135 V CA -0.819 61.467 62.300 -0.024 0.000 0.848 135 V CB 1.890 33.695 31.823 -0.029 0.000 0.998 135 V HN 0.834 nan 8.190 nan 0.000 0.424 136 N N 3.413 122.106 118.700 -0.013 0.000 2.457 136 N HA 0.381 5.121 4.740 0.001 0.000 0.250 136 N C -0.446 175.064 175.510 -0.000 0.000 0.982 136 N CA -0.288 52.755 53.050 -0.011 0.000 0.941 136 N CB 2.073 40.547 38.487 -0.021 0.000 1.120 136 N HN 0.430 nan 8.380 nan 0.000 0.505 137 V N 1.516 121.434 119.914 0.006 0.000 2.427 137 V HA 0.162 4.282 4.120 0.001 0.000 0.268 137 V C 1.057 177.170 176.094 0.031 0.000 1.046 137 V CA 0.072 62.386 62.300 0.023 0.000 0.970 137 V CB 0.675 32.516 31.823 0.030 0.000 1.001 137 V HN 0.652 nan 8.190 nan 0.000 0.476 138 S N 3.652 119.385 115.700 0.056 0.000 4.093 138 S HA 0.750 5.220 4.470 0.001 0.000 0.213 138 S C 0.081 174.744 174.600 0.105 0.000 1.039 138 S CA 0.227 58.465 58.200 0.064 0.000 1.687 138 S CB 1.613 64.889 63.200 0.128 0.000 0.882 138 S HN 0.865 nan 8.310 nan 0.000 0.701 139 S N -0.825 114.983 115.700 0.181 0.000 2.558 139 S HA 0.392 4.863 4.470 0.001 0.000 0.277 139 S C 0.105 174.897 174.600 0.319 0.000 1.143 139 S CA -0.511 57.810 58.200 0.202 0.000 0.865 139 S CB 0.919 64.232 63.200 0.187 0.000 1.102 139 S HN 0.568 nan 8.310 nan 0.000 0.454 140 I N 3.895 124.619 120.570 0.256 0.000 2.423 140 I HA -0.087 4.084 4.170 0.001 0.000 0.254 140 I C 2.055 178.320 176.117 0.246 0.000 1.151 140 I CA 1.576 63.051 61.300 0.292 0.000 1.421 140 I CB -0.239 37.853 38.000 0.153 0.000 1.079 140 I HN 0.750 nan 8.210 nan 0.000 0.431 141 M N -0.120 119.596 119.600 0.194 0.000 2.260 141 M HA -0.184 4.296 4.480 0.001 0.000 0.261 141 M C 2.519 178.881 176.300 0.103 0.000 1.066 141 M CA 1.790 57.181 55.300 0.150 0.000 1.082 141 M CB -1.877 30.857 32.600 0.225 0.000 1.388 141 M HN 0.543 nan 8.290 nan 0.000 0.419 142 S N -0.353 115.412 115.700 0.108 0.000 2.399 142 S HA -0.073 4.398 4.470 0.001 0.000 0.231 142 S C 1.970 176.640 174.600 0.117 0.000 1.022 142 S CA 1.243 59.485 58.200 0.069 0.000 0.983 142 S CB -0.866 62.343 63.200 0.016 0.000 0.803 142 S HN 0.285 nan 8.310 nan 0.000 0.480 143 V N 1.547 121.570 119.914 0.181 0.000 2.323 143 V HA -0.100 4.020 4.120 0.001 0.000 0.244 143 V C 3.090 179.161 176.094 -0.037 0.000 1.041 143 V CA 1.817 64.151 62.300 0.056 0.000 1.025 143 V CB -1.071 30.876 31.823 0.205 0.000 0.656 143 V HN 0.629 nan 8.190 nan 0.000 0.451 144 R N 0.005 120.520 120.500 0.025 0.000 2.096 144 R HA -0.088 4.253 4.340 0.001 0.000 0.235 144 R C 2.307 178.597 176.300 -0.016 0.000 1.127 144 R CA 1.696 57.798 56.100 0.003 0.000 0.968 144 R CB -1.095 29.221 30.300 0.028 0.000 0.861 144 R HN 0.676 nan 8.270 nan 0.000 0.440 145 A N 0.573 123.383 122.820 -0.017 0.000 1.898 145 A HA -0.006 4.315 4.320 0.001 0.000 0.216 145 A C 2.223 179.767 177.584 -0.067 0.000 1.181 145 A CA 1.557 53.575 52.037 -0.030 0.000 0.620 145 A CB -0.659 18.305 19.000 -0.061 0.000 0.819 145 A HN 0.461 nan 8.150 nan 0.000 0.442 146 L N 0.001 121.135 121.223 -0.147 0.000 2.042 146 L HA -0.147 4.194 4.340 0.001 0.000 0.210 146 L C 2.081 178.848 176.870 -0.172 0.000 1.076 146 L CA 2.270 56.970 54.840 -0.235 0.000 0.749 146 L CB -0.443 41.275 42.059 -0.568 0.000 0.893 146 L HN 0.358 nan 8.230 nan 0.000 0.432 147 K N -1.395 118.914 120.400 -0.152 0.000 2.366 147 K HA 0.057 4.378 4.320 0.001 0.000 0.198 147 K C 1.750 178.309 176.600 -0.068 0.000 1.044 147 K CA 0.964 57.182 56.287 -0.116 0.000 0.973 147 K CB -0.005 32.436 32.500 -0.099 0.000 0.767 147 K HN 0.233 nan 8.250 nan 0.000 0.475 148 S N 0.499 116.174 115.700 -0.042 0.000 2.593 148 S HA 0.041 4.511 4.470 0.001 0.000 0.217 148 S C 0.645 175.247 174.600 0.003 0.000 0.966 148 S CA -0.179 58.016 58.200 -0.009 0.000 0.914 148 S CB -0.099 63.113 63.200 0.020 0.000 0.776 148 S HN 0.264 nan 8.310 nan 0.000 0.523 149 C N 3.431 122.723 119.300 -0.013 0.000 2.595 149 C HA 0.413 4.873 4.460 0.001 0.000 0.384 149 C C 1.368 176.314 174.990 -0.074 0.000 1.289 149 C CA -1.107 57.896 59.018 -0.025 0.000 2.372 149 C CB 0.206 27.951 27.740 0.008 0.000 2.593 149 C HN 0.604 nan 8.230 nan 0.000 0.639 150 S N 2.456 118.083 115.700 -0.122 0.000 2.558 150 S HA 0.031 4.502 4.470 0.001 0.000 0.287 150 S C -1.920 172.603 174.600 -0.128 0.000 1.321 150 S CA -0.436 57.686 58.200 -0.130 0.000 1.048 150 S CB 0.012 63.111 63.200 -0.168 0.000 0.844 150 S HN 0.608 nan 8.310 nan 0.000 0.512 151 P HA -0.075 nan 4.420 nan 0.000 0.216 151 P C 1.832 179.059 177.300 -0.122 0.000 1.150 151 P CA 2.215 65.253 63.100 -0.103 0.000 0.843 151 P CB -0.301 31.348 31.700 -0.085 0.000 0.787 152 E N -0.209 119.908 120.200 -0.139 0.000 2.106 152 E HA -0.144 4.207 4.350 0.001 0.000 0.192 152 E C 1.968 178.435 176.600 -0.222 0.000 0.984 152 E CA 1.105 57.409 56.400 -0.160 0.000 0.806 152 E CB -1.577 28.031 29.700 -0.154 0.000 0.750 152 E HN 0.203 nan 8.360 nan 0.000 0.458 153 L N -0.155 120.905 121.223 -0.272 0.000 2.109 153 L HA -0.190 4.150 4.340 0.001 0.000 0.207 153 L C 3.069 179.806 176.870 -0.223 0.000 1.086 153 L CA 1.459 56.077 54.840 -0.371 0.000 0.760 153 L CB -0.296 41.507 42.059 -0.428 0.000 0.910 153 L HN 0.404 nan 8.230 nan 0.000 0.437 154 Q N -0.396 119.337 119.800 -0.113 0.000 2.112 154 Q HA -0.324 4.016 4.340 0.001 0.000 0.206 154 Q C 2.517 178.462 176.000 -0.093 0.000 0.987 154 Q CA 2.543 58.300 55.803 -0.078 0.000 0.858 154 Q CB -0.369 28.297 28.738 -0.120 0.000 0.905 154 Q HN 0.684 nan 8.270 nan 0.000 0.420 155 Q N 1.421 121.150 119.800 -0.119 0.000 2.123 155 Q HA -0.159 4.181 4.340 0.001 0.000 0.199 155 Q C 1.749 177.692 176.000 -0.096 0.000 0.966 155 Q CA 1.642 57.387 55.803 -0.097 0.000 0.845 155 Q CB -0.452 28.230 28.738 -0.094 0.000 0.907 155 Q HN 0.359 nan 8.270 nan 0.000 0.439 156 K N -0.741 119.549 120.400 -0.182 0.000 2.032 156 K HA -0.059 4.261 4.320 0.001 0.000 0.209 156 K C 1.756 178.276 176.600 -0.132 0.000 1.048 156 K CA 1.608 57.755 56.287 -0.235 0.000 0.927 156 K CB -0.203 32.022 32.500 -0.459 0.000 0.712 156 K HN 0.494 nan 8.250 nan 0.000 0.441 157 F N 0.767 120.711 119.950 -0.011 0.000 2.558 157 F HA 0.033 4.560 4.527 0.001 0.000 0.298 157 F C 1.895 177.800 175.800 0.175 0.000 1.119 157 F CA 0.723 58.771 58.000 0.080 0.000 1.451 157 F CB -0.044 38.995 39.000 0.066 0.000 1.091 157 F HN -0.090 nan 8.300 nan 0.000 0.563 158 R N -0.613 119.991 120.500 0.173 0.000 2.276 158 R HA 0.065 4.405 4.340 0.001 0.000 0.196 158 R C 1.104 177.494 176.300 0.150 0.000 0.961 158 R CA 0.165 56.341 56.100 0.128 0.000 1.024 158 R CB -0.129 30.141 30.300 -0.051 0.000 0.940 158 R HN 0.059 nan 8.270 nan 0.000 0.480 159 S N 1.349 117.113 115.700 0.106 0.000 2.552 159 S HA -0.061 4.410 4.470 0.001 0.000 0.289 159 S C 1.036 175.684 174.600 0.079 0.000 1.304 159 S CA -0.151 58.087 58.200 0.064 0.000 1.063 159 S CB 0.679 63.898 63.200 0.030 0.000 0.848 159 S HN 0.158 nan 8.310 nan 0.000 0.499 160 E N 2.565 122.800 120.200 0.058 0.000 2.502 160 E HA 0.004 4.355 4.350 0.001 0.000 0.194 160 E C 1.228 177.854 176.600 0.043 0.000 1.062 160 E CA 0.726 57.158 56.400 0.055 0.000 0.867 160 E CB 0.021 29.750 29.700 0.048 0.000 0.888 160 E HN 0.864 nan 8.360 nan 0.000 0.510 161 T N -2.797 111.780 114.554 0.038 0.000 3.262 161 T HA 0.250 4.600 4.350 0.001 0.000 0.300 161 T C 0.741 175.460 174.700 0.031 0.000 0.959 161 T CA -0.458 61.662 62.100 0.032 0.000 0.936 161 T CB -0.191 68.692 68.868 0.025 0.000 1.169 161 T HN 0.013 nan 8.240 nan 0.000 0.532 162 I N 4.286 124.878 120.570 0.036 0.000 2.948 162 I HA 0.097 4.268 4.170 0.001 0.000 0.303 162 I C 0.612 176.754 176.117 0.042 0.000 1.224 162 I CA 0.731 62.054 61.300 0.038 0.000 1.442 162 I CB 0.779 38.812 38.000 0.054 0.000 1.328 162 I HN 0.504 nan 8.210 nan 0.000 0.578 163 T N 2.153 116.735 114.554 0.046 0.000 2.945 163 T HA 0.242 4.593 4.350 0.001 0.000 0.286 163 T C 0.778 175.520 174.700 0.071 0.000 1.025 163 T CA -0.668 61.466 62.100 0.056 0.000 1.039 163 T CB 1.751 70.651 68.868 0.054 0.000 1.068 163 T HN 0.770 nan 8.240 nan 0.000 0.497 164 E N 0.228 120.479 120.200 0.085 0.000 2.097 164 E HA -0.258 4.093 4.350 0.001 0.000 0.196 164 E C 1.790 178.471 176.600 0.136 0.000 1.000 164 E CA 1.598 58.064 56.400 0.109 0.000 0.804 164 E CB -0.043 29.740 29.700 0.138 0.000 0.740 164 E HN 0.820 nan 8.360 nan 0.000 0.454 165 E N 0.657 120.928 120.200 0.117 0.000 2.085 165 E HA -0.212 4.138 4.350 0.001 0.000 0.194 165 E C 1.750 178.420 176.600 0.116 0.000 0.994 165 E CA 1.688 58.160 56.400 0.120 0.000 0.801 165 E CB 0.022 29.777 29.700 0.092 0.000 0.743 165 E HN 0.334 nan 8.360 nan 0.000 0.453 166 E N -0.460 119.793 120.200 0.089 0.000 2.077 166 E HA -0.181 4.169 4.350 0.001 0.000 0.193 166 E C 2.050 178.702 176.600 0.086 0.000 0.989 166 E CA 1.007 57.450 56.400 0.071 0.000 0.800 166 E CB -0.173 29.550 29.700 0.038 0.000 0.746 166 E HN 0.191 nan 8.360 nan 0.000 0.452 167 L N 0.640 121.923 121.223 0.100 0.000 2.046 167 L HA -0.168 4.173 4.340 0.001 0.000 0.208 167 L C 2.202 179.112 176.870 0.065 0.000 1.077 167 L CA 1.299 56.197 54.840 0.095 0.000 0.747 167 L CB -0.285 41.830 42.059 0.093 0.000 0.896 167 L HN -0.038 nan 8.230 nan 0.000 0.432 168 V N 0.057 120.080 119.914 0.182 0.000 2.287 168 V HA -0.276 3.845 4.120 0.001 0.000 0.248 168 V C 2.560 178.811 176.094 0.261 0.000 1.053 168 V CA 2.001 64.480 62.300 0.299 0.000 1.027 168 V CB -1.566 30.490 31.823 0.388 0.000 0.646 168 V HN 0.649 nan 8.190 nan 0.000 0.447 169 G N -0.879 108.038 108.800 0.196 0.000 2.422 169 G HA2 -0.150 3.810 3.960 0.001 0.000 0.218 169 G HA3 -0.150 3.810 3.960 0.001 0.000 0.218 169 G C 1.581 176.594 174.900 0.190 0.000 1.140 169 G CA 0.642 45.850 45.100 0.179 0.000 0.775 169 G HN 0.449 nan 8.290 nan 0.000 0.545 170 L N 0.100 121.436 121.223 0.187 0.000 2.017 170 L HA -0.121 4.220 4.340 0.001 0.000 0.208 170 L C 3.132 180.183 176.870 0.301 0.000 1.073 170 L CA 0.923 55.958 54.840 0.324 0.000 0.745 170 L CB -0.374 41.862 42.059 0.294 0.000 0.894 170 L HN 0.146 nan 8.230 nan 0.000 0.432 171 M N -0.228 119.417 119.600 0.074 0.000 2.073 171 M HA -0.258 4.223 4.480 0.001 0.000 0.258 171 M C 1.957 178.332 176.300 0.124 0.000 1.070 171 M CA 1.999 57.252 55.300 -0.079 0.000 1.103 171 M CB -1.726 30.540 32.600 -0.557 0.000 1.321 171 M HN 0.349 nan 8.290 nan 0.000 0.405 172 N N -0.038 118.814 118.700 0.255 0.000 2.104 172 N HA -0.188 4.553 4.740 0.001 0.000 0.190 172 N C 1.805 177.375 175.510 0.100 0.000 1.024 172 N CA 1.186 54.358 53.050 0.204 0.000 0.853 172 N CB -0.143 38.466 38.487 0.202 0.000 1.008 172 N HN 0.384 nan 8.380 nan 0.000 0.424 173 K N 0.609 121.099 120.400 0.150 0.000 2.026 173 K HA -0.188 4.133 4.320 0.001 0.000 0.208 173 K C 1.902 178.508 176.600 0.010 0.000 1.048 173 K CA 1.086 57.486 56.287 0.189 0.000 0.929 173 K CB -0.226 32.519 32.500 0.408 0.000 0.713 173 K HN 0.093 nan 8.250 nan 0.000 0.439 174 F N 1.705 121.323 119.950 -0.554 0.000 2.065 174 F HA -0.271 4.256 4.527 0.001 0.000 0.298 174 F C 1.851 177.311 175.800 -0.566 0.000 1.112 174 F CA 1.670 58.919 58.000 -1.252 0.000 1.212 174 F CB -0.707 37.400 39.000 -1.488 0.000 0.975 174 F HN -0.176 nan 8.300 nan 0.000 0.476 175 V N 0.807 120.450 119.914 -0.452 0.000 2.255 175 V HA -0.343 3.777 4.120 0.001 0.000 0.247 175 V C 2.329 178.230 176.094 -0.322 0.000 1.051 175 V CA 2.435 64.464 62.300 -0.452 0.000 1.018 175 V CB -0.972 30.756 31.823 -0.159 0.000 0.641 175 V HN 0.387 nan 8.190 nan 0.000 0.445 176 E N 0.020 120.120 120.200 -0.166 0.000 2.070 176 E HA -0.260 4.091 4.350 0.001 0.000 0.197 176 E C 2.016 178.570 176.600 -0.076 0.000 1.004 176 E CA 1.613 57.961 56.400 -0.088 0.000 0.805 176 E CB -0.297 29.396 29.700 -0.012 0.000 0.744 176 E HN 0.607 nan 8.360 nan 0.000 0.451 177 D N 0.048 120.417 120.400 -0.053 0.000 2.092 177 D HA -0.180 4.460 4.640 0.001 0.000 0.193 177 D C 2.283 178.602 176.300 0.031 0.000 0.994 177 D CA 2.178 56.215 54.000 0.061 0.000 0.828 177 D CB -0.873 40.092 40.800 0.275 0.000 0.963 177 D HN 0.317 nan 8.370 nan 0.000 0.450 178 T N -0.702 113.757 114.554 -0.159 0.000 2.778 178 T HA -0.247 4.103 4.350 0.001 0.000 0.269 178 T C 1.787 176.490 174.700 0.005 0.000 1.050 178 T CA 1.936 63.989 62.100 -0.078 0.000 1.137 178 T CB -0.181 68.399 68.868 -0.480 0.000 0.860 178 T HN 0.195 nan 8.240 nan 0.000 0.468 179 K N 1.128 121.468 120.400 -0.099 0.000 2.062 179 K HA -0.009 4.311 4.320 0.001 0.000 0.205 179 K C 2.188 178.696 176.600 -0.154 0.000 1.051 179 K CA 0.914 57.075 56.287 -0.209 0.000 0.941 179 K CB -0.068 32.282 32.500 -0.250 0.000 0.719 179 K HN 0.344 nan 8.250 nan 0.000 0.440 180 K N -0.294 120.068 120.400 -0.063 0.000 2.486 180 K HA 0.041 4.362 4.320 0.001 0.000 0.194 180 K C 0.604 177.214 176.600 0.015 0.000 1.033 180 K CA 0.639 56.910 56.287 -0.026 0.000 1.004 180 K CB 0.253 32.754 32.500 0.002 0.000 0.798 180 K HN 0.480 nan 8.250 nan 0.000 0.495 181 G N 1.879 110.713 108.800 0.056 0.000 2.225 181 G HA2 -0.235 3.725 3.960 0.001 0.000 0.264 181 G HA3 -0.235 3.725 3.960 0.001 0.000 0.264 181 G C 0.456 175.412 174.900 0.094 0.000 1.060 181 G CA 0.398 45.556 45.100 0.097 0.000 0.833 181 G HN 0.307 nan 8.290 nan 0.000 0.498 182 V N -2.550 117.442 119.914 0.130 0.000 3.252 182 V HA 0.350 4.471 4.120 0.001 0.000 0.320 182 V C 1.899 178.101 176.094 0.179 0.000 1.459 182 V CA 0.966 63.332 62.300 0.110 0.000 1.095 182 V CB -0.502 31.380 31.823 0.098 0.000 0.997 182 V HN 0.668 nan 8.190 nan 0.000 0.469 183 H N 0.326 119.535 119.070 0.232 0.000 2.357 183 H HA -0.106 4.450 4.556 0.001 0.000 0.301 183 H C 1.784 177.373 175.328 0.435 0.000 1.082 183 H CA 1.936 58.265 56.048 0.469 0.000 1.342 183 H CB -0.286 29.722 29.762 0.410 0.000 1.389 183 H HN 0.493 nan 8.280 nan 0.000 0.511 184 Q N 1.030 120.513 119.800 -0.528 0.000 2.077 184 Q HA -0.173 4.167 4.340 0.001 0.000 0.206 184 Q C 2.506 178.467 176.000 -0.066 0.000 0.989 184 Q CA 1.987 57.634 55.803 -0.260 0.000 0.853 184 Q CB -0.083 28.472 28.738 -0.305 0.000 0.907 184 Q HN 0.534 nan 8.270 nan 0.000 0.418 185 K N 0.370 120.743 120.400 -0.043 0.000 2.211 185 K HA -0.125 4.195 4.320 0.001 0.000 0.203 185 K C 1.197 177.791 176.600 -0.009 0.000 1.050 185 K CA 0.917 57.192 56.287 -0.021 0.000 0.945 185 K CB 0.246 32.741 32.500 -0.009 0.000 0.732 185 K HN 0.061 nan 8.250 nan 0.000 0.451 186 E N -0.310 119.919 120.200 0.049 0.000 2.494 186 E HA 0.014 4.365 4.350 0.001 0.000 0.193 186 E C 0.778 177.236 176.600 -0.236 0.000 1.074 186 E CA 0.715 57.121 56.400 0.009 0.000 0.867 186 E CB 0.647 30.474 29.700 0.212 0.000 0.924 186 E HN 0.617 nan 8.360 nan 0.000 0.502 187 G N 0.929 109.633 108.800 -0.160 0.000 2.157 187 G HA2 -0.231 3.729 3.960 0.001 0.000 0.239 187 G HA3 -0.231 3.729 3.960 0.001 0.000 0.239 187 G C -0.203 174.591 174.900 -0.177 0.000 0.982 187 G CA -0.060 44.909 45.100 -0.218 0.000 0.650 187 G HN 0.165 nan 8.290 nan 0.000 0.527 188 W N 1.691 123.100 121.300 0.183 0.000 2.237 188 W HA 0.552 5.212 4.660 0.001 0.000 0.335 188 W C -0.921 175.751 176.519 0.256 0.000 1.230 188 W CA -1.566 55.949 57.345 0.283 0.000 1.253 188 W CB 0.480 30.290 29.460 0.583 0.000 1.129 188 W HN 0.025 nan 8.180 nan 0.000 0.590 189 P HA 0.153 nan 4.420 nan 0.000 0.289 189 P C -0.070 177.490 177.300 0.433 0.000 1.299 189 P CA -0.209 63.077 63.100 0.310 0.000 0.766 189 P CB 1.187 32.982 31.700 0.159 0.000 1.226 190 S N -1.834 114.047 115.700 0.302 0.000 2.524 190 S HA 0.057 4.527 4.470 0.001 0.000 0.215 190 S C 0.970 175.766 174.600 0.328 0.000 0.986 190 S CA 0.141 58.527 58.200 0.309 0.000 0.911 190 S CB -0.177 63.117 63.200 0.157 0.000 0.805 190 S HN 0.468 nan 8.310 nan 0.000 0.501 191 S N 1.575 117.439 115.700 0.272 0.000 2.410 191 S HA 0.580 5.051 4.470 0.001 0.000 0.304 191 S C 1.126 175.877 174.600 0.251 0.000 1.095 191 S CA -0.345 58.019 58.200 0.273 0.000 1.089 191 S CB 0.865 64.178 63.200 0.189 0.000 0.968 191 S HN 0.365 nan 8.310 nan 0.000 0.480 192 A N 5.336 128.383 122.820 0.378 0.000 1.908 192 A HA -0.081 4.240 4.320 0.001 0.000 0.218 192 A C 1.724 179.399 177.584 0.151 0.000 1.181 192 A CA 1.643 53.847 52.037 0.278 0.000 0.627 192 A CB -1.091 17.932 19.000 0.038 0.000 0.818 192 A HN 0.990 nan 8.150 nan 0.000 0.445 193 Y N 0.688 121.037 120.300 0.082 0.000 2.089 193 Y HA -0.090 4.461 4.550 0.001 0.000 0.282 193 Y C 2.509 178.413 175.900 0.007 0.000 1.139 193 Y CA 1.791 59.929 58.100 0.063 0.000 1.123 193 Y CB -0.934 37.584 38.460 0.097 0.000 0.980 193 Y HN 0.228 nan 8.280 nan 0.000 0.493 194 G N -0.487 108.322 108.800 0.015 0.000 2.507 194 G HA2 -0.270 3.690 3.960 0.001 0.000 0.221 194 G HA3 -0.270 3.690 3.960 0.001 0.000 0.221 194 G C 1.626 176.388 174.900 -0.230 0.000 1.119 194 G CA 1.478 46.514 45.100 -0.108 0.000 0.751 194 G HN 0.415 nan 8.290 nan 0.000 0.574 195 V N 1.354 121.090 119.914 -0.295 0.000 2.591 195 V HA -0.127 3.994 4.120 0.001 0.000 0.249 195 V C 3.256 179.101 176.094 -0.414 0.000 1.053 195 V CA 2.260 64.274 62.300 -0.477 0.000 1.068 195 V CB -0.478 30.722 31.823 -1.038 0.000 0.689 195 V HN 0.671 nan 8.190 nan 0.000 0.462 196 T N -2.209 112.159 114.554 -0.310 0.000 2.904 196 T HA -0.135 4.216 4.350 0.001 0.000 0.267 196 T C 1.823 176.372 174.700 -0.251 0.000 1.059 196 T CA 0.779 62.742 62.100 -0.229 0.000 1.137 196 T CB -0.166 68.644 68.868 -0.097 0.000 0.879 196 T HN 0.281 nan 8.240 nan 0.000 0.467 197 K N 1.068 121.268 120.400 -0.333 0.000 2.167 197 K HA 0.295 4.616 4.320 0.001 0.000 0.203 197 K C 2.223 178.662 176.600 -0.270 0.000 1.052 197 K CA 0.442 56.562 56.287 -0.279 0.000 0.956 197 K CB -0.612 31.697 32.500 -0.320 0.000 0.735 197 K HN 0.440 nan 8.250 nan 0.000 0.451 198 I N 1.124 121.521 120.570 -0.289 0.000 2.151 198 I HA -0.276 3.894 4.170 0.001 0.000 0.243 198 I C 2.404 178.274 176.117 -0.412 0.000 1.080 198 I CA 1.630 62.733 61.300 -0.328 0.000 1.339 198 I CB -0.873 36.806 38.000 -0.536 0.000 1.039 198 I HN 0.235 nan 8.210 nan 0.000 0.409 199 G N 0.526 109.065 108.800 -0.435 0.000 2.649 199 G HA2 -0.288 3.673 3.960 0.001 0.000 0.220 199 G HA3 -0.288 3.673 3.960 0.001 0.000 0.220 199 G C 1.644 176.487 174.900 -0.096 0.000 1.189 199 G CA 1.543 46.386 45.100 -0.428 0.000 0.777 199 G HN 0.299 nan 8.290 nan 0.000 0.602 200 V N 0.456 120.319 119.914 -0.086 0.000 2.379 200 V HA -0.121 3.999 4.120 0.001 0.000 0.245 200 V C 3.135 179.117 176.094 -0.187 0.000 1.044 200 V CA 2.257 64.517 62.300 -0.067 0.000 1.036 200 V CB -0.769 31.011 31.823 -0.072 0.000 0.664 200 V HN 0.416 nan 8.190 nan 0.000 0.453 201 T N -0.007 114.340 114.554 -0.346 0.000 2.788 201 T HA -0.143 4.207 4.350 0.001 0.000 0.268 201 T C 1.864 176.198 174.700 -0.610 0.000 1.044 201 T CA 1.655 63.390 62.100 -0.608 0.000 1.139 201 T CB -0.093 68.021 68.868 -1.257 0.000 0.867 201 T HN 0.293 nan 8.240 nan 0.000 0.454 202 V N 0.802 120.442 119.914 -0.457 0.000 2.599 202 V HA 0.049 4.170 4.120 0.001 0.000 0.245 202 V C 2.281 178.253 176.094 -0.204 0.000 1.046 202 V CA 0.645 62.770 62.300 -0.292 0.000 1.065 202 V CB -0.459 31.322 31.823 -0.070 0.000 0.703 202 V HN 0.284 nan 8.190 nan 0.000 0.464 203 L N 0.464 121.584 121.223 -0.172 0.000 2.043 203 L HA -0.187 4.153 4.340 0.001 0.000 0.212 203 L C 2.572 179.199 176.870 -0.405 0.000 1.075 203 L CA 2.233 56.903 54.840 -0.284 0.000 0.752 203 L CB -0.669 41.273 42.059 -0.196 0.000 0.891 203 L HN 0.303 nan 8.230 nan 0.000 0.432 204 S N -0.534 115.010 115.700 -0.260 0.000 2.359 204 S HA -0.257 4.213 4.470 0.001 0.000 0.223 204 S C 1.975 176.468 174.600 -0.179 0.000 1.039 204 S CA 1.745 59.836 58.200 -0.182 0.000 1.042 204 S CB -0.394 62.711 63.200 -0.158 0.000 0.915 204 S HN 0.449 nan 8.310 nan 0.000 0.439 205 R N 0.657 121.031 120.500 -0.209 0.000 2.083 205 R HA -0.022 4.318 4.340 0.001 0.000 0.237 205 R C 2.272 178.511 176.300 -0.102 0.000 1.137 205 R CA 1.560 57.563 56.100 -0.161 0.000 0.951 205 R CB -0.592 29.613 30.300 -0.159 0.000 0.851 205 R HN 0.401 nan 8.270 nan 0.000 0.434 206 I N -0.541 119.962 120.570 -0.111 0.000 2.163 206 I HA -0.321 3.849 4.170 0.001 0.000 0.243 206 I C 2.080 178.231 176.117 0.055 0.000 1.085 206 I CA 1.684 62.956 61.300 -0.046 0.000 1.347 206 I CB -0.436 37.520 38.000 -0.072 0.000 1.044 206 I HN 0.308 nan 8.210 nan 0.000 0.408 207 H N 0.198 119.245 119.070 -0.039 0.000 2.357 207 H HA -0.087 4.469 4.556 0.001 0.000 0.301 207 H C 2.410 177.718 175.328 -0.034 0.000 1.082 207 H CA 0.721 56.750 56.048 -0.031 0.000 1.342 207 H CB -0.007 29.732 29.762 -0.038 0.000 1.389 207 H HN 0.383 nan 8.280 nan 0.000 0.511 208 A N 1.583 124.401 122.820 -0.003 0.000 1.873 208 A HA -0.265 4.056 4.320 0.001 0.000 0.218 208 A C 2.272 179.895 177.584 0.066 0.000 1.193 208 A CA 1.841 53.762 52.037 -0.193 0.000 0.629 208 A CB -0.558 18.030 19.000 -0.687 0.000 0.826 208 A HN 0.343 nan 8.150 nan 0.000 0.447 209 R N -0.724 119.799 120.500 0.039 0.000 2.094 209 R HA -0.151 4.189 4.340 0.001 0.000 0.239 209 R C 2.497 178.856 176.300 0.099 0.000 1.137 209 R CA 1.896 58.045 56.100 0.083 0.000 0.943 209 R CB -0.427 29.906 30.300 0.055 0.000 0.850 209 R HN 0.396 nan 8.270 nan 0.000 0.433 210 K N 0.706 121.165 120.400 0.099 0.000 2.074 210 K HA -0.127 4.194 4.320 0.001 0.000 0.209 210 K C 2.130 178.776 176.600 0.076 0.000 1.048 210 K CA 1.507 57.845 56.287 0.084 0.000 0.926 210 K CB -0.653 31.901 32.500 0.091 0.000 0.713 210 K HN 0.250 nan 8.250 nan 0.000 0.444 211 L N 0.823 122.112 121.223 0.109 0.000 2.093 211 L HA -0.149 4.192 4.340 0.001 0.000 0.208 211 L C 2.602 179.518 176.870 0.077 0.000 1.085 211 L CA 1.783 56.682 54.840 0.098 0.000 0.755 211 L CB -0.485 41.668 42.059 0.156 0.000 0.904 211 L HN 0.410 nan 8.230 nan 0.000 0.435 212 S N -1.200 114.571 115.700 0.119 0.000 2.428 212 S HA -0.136 4.335 4.470 0.001 0.000 0.230 212 S C 1.657 176.283 174.600 0.043 0.000 1.014 212 S CA 0.709 58.945 58.200 0.060 0.000 0.957 212 S CB -0.243 63.002 63.200 0.075 0.000 0.784 212 S HN 0.454 nan 8.310 nan 0.000 0.499 213 E N 1.223 121.454 120.200 0.052 0.000 2.072 213 E HA -0.087 4.264 4.350 0.001 0.000 0.190 213 E C 2.297 178.913 176.600 0.026 0.000 0.982 213 E CA 1.240 57.663 56.400 0.037 0.000 0.803 213 E CB -0.104 29.621 29.700 0.041 0.000 0.755 213 E HN 0.652 nan 8.360 nan 0.000 0.453 214 Q N -0.557 119.258 119.800 0.025 0.000 2.396 214 Q HA 0.162 4.502 4.340 0.001 0.000 0.220 214 Q C 0.739 176.744 176.000 0.008 0.000 0.900 214 Q CA 0.288 56.100 55.803 0.015 0.000 0.925 214 Q CB 0.749 29.494 28.738 0.013 0.000 1.065 214 Q HN -0.046 nan 8.270 nan 0.000 0.535 215 R N 0.126 120.631 120.500 0.008 0.000 2.661 215 R HA 0.204 4.544 4.340 0.001 0.000 0.429 215 R C -0.514 175.778 176.300 -0.013 0.000 1.044 215 R CA -0.155 55.943 56.100 -0.003 0.000 1.065 215 R CB 0.750 31.048 30.300 -0.004 0.000 1.377 215 R HN -0.100 nan 8.270 nan 0.000 0.600 216 K N 0.643 121.037 120.400 -0.010 0.000 2.489 216 K HA 0.319 4.639 4.320 0.001 0.000 0.278 216 K C 1.153 177.739 176.600 -0.023 0.000 1.000 216 K CA 0.682 56.956 56.287 -0.021 0.000 1.012 216 K CB -0.241 32.253 32.500 -0.011 0.000 0.903 216 K HN 0.501 nan 8.250 nan 0.000 0.485 217 G N 0.860 109.640 108.800 -0.034 0.000 2.268 217 G HA2 -0.237 3.724 3.960 0.001 0.000 0.240 217 G HA3 -0.237 3.724 3.960 0.001 0.000 0.240 217 G C 0.811 175.693 174.900 -0.029 0.000 1.010 217 G CA 0.544 45.627 45.100 -0.028 0.000 0.618 217 G HN 0.740 nan 8.290 nan 0.000 0.516 218 D N 0.884 121.266 120.400 -0.031 0.000 2.378 218 D HA 0.224 4.864 4.640 0.001 0.000 0.227 218 D C 1.488 177.765 176.300 -0.038 0.000 1.012 218 D CA 1.078 55.062 54.000 -0.027 0.000 0.905 218 D CB -0.165 40.623 40.800 -0.019 0.000 0.895 218 D HN 0.435 nan 8.370 nan 0.000 0.532 219 K N -0.290 120.074 120.400 -0.059 0.000 3.035 219 K HA -0.194 4.126 4.320 0.001 0.000 0.262 219 K C 0.385 176.936 176.600 -0.080 0.000 1.024 219 K CA 0.298 56.541 56.287 -0.074 0.000 0.748 219 K CB -2.562 29.908 32.500 -0.049 0.000 1.247 219 K HN 0.453 nan 8.250 nan 0.000 0.482 220 I N 0.595 121.108 120.570 -0.094 0.000 2.371 220 I HA 0.362 4.533 4.170 0.001 0.000 0.290 220 I C 0.804 176.863 176.117 -0.096 0.000 1.028 220 I CA -0.497 60.767 61.300 -0.060 0.000 1.345 220 I CB 0.784 38.773 38.000 -0.019 0.000 1.407 220 I HN 0.111 nan 8.210 nan 0.000 0.501 221 L N 7.507 128.735 121.223 0.008 0.000 2.341 221 L HA 0.622 4.962 4.340 0.001 0.000 0.278 221 L C -0.729 176.272 176.870 0.218 0.000 1.005 221 L CA -0.599 54.334 54.840 0.154 0.000 0.818 221 L CB 2.150 44.241 42.059 0.053 0.000 1.259 221 L HN 0.497 nan 8.230 nan 0.000 0.418 222 L N 4.382 125.808 121.223 0.338 0.000 2.438 222 L HA 0.587 4.927 4.340 0.001 0.000 0.270 222 L C -1.404 175.431 176.870 -0.059 0.000 0.972 222 L CA -0.236 54.644 54.840 0.068 0.000 0.831 222 L CB 1.693 43.782 42.059 0.050 0.000 1.273 222 L HN 0.654 nan 8.230 nan 0.000 0.405 223 N N 3.010 121.690 118.700 -0.034 0.000 2.396 223 N HA 0.619 5.359 4.740 0.001 0.000 0.275 223 N C -1.132 174.364 175.510 -0.024 0.000 1.218 223 N CA -0.541 52.486 53.050 -0.038 0.000 0.812 223 N CB 2.356 40.838 38.487 -0.009 0.000 1.592 223 N HN 0.629 nan 8.380 nan 0.000 0.480 224 A N 0.304 123.120 122.820 -0.007 0.000 2.302 224 A HA 0.744 5.064 4.320 0.001 0.000 0.285 224 A C 0.304 177.900 177.584 0.020 0.000 1.105 224 A CA -0.361 51.699 52.037 0.038 0.000 0.816 224 A CB 0.144 19.203 19.000 0.097 0.000 1.067 224 A HN 0.860 nan 8.150 nan 0.000 0.489 225 C N -1.366 117.928 119.300 -0.010 0.000 3.236 225 C HA 0.800 5.261 4.460 0.001 0.000 0.312 225 C C -0.554 174.358 174.990 -0.129 0.000 1.374 225 C CA -1.052 57.890 59.018 -0.127 0.000 1.455 225 C CB 0.589 28.295 27.740 -0.056 0.000 1.834 225 C HN 0.872 nan 8.230 nan 0.000 0.460 226 C N 2.626 121.790 119.300 -0.225 0.000 2.319 226 C HA 0.580 5.041 4.460 0.001 0.000 0.323 226 C C -0.937 174.023 174.990 -0.050 0.000 1.277 226 C CA -0.503 58.443 59.018 -0.119 0.000 1.517 226 C CB 1.058 28.666 27.740 -0.220 0.000 2.206 226 C HN 0.844 nan 8.230 nan 0.000 0.486 227 P HA 0.173 nan 4.420 nan 0.000 0.236 227 P C 0.664 177.994 177.300 0.049 0.000 1.177 227 P CA 1.235 64.353 63.100 0.030 0.000 0.773 227 P CB 0.331 32.060 31.700 0.049 0.000 0.878 228 G N -0.387 108.459 108.800 0.076 0.000 2.592 228 G HA2 -0.117 3.843 3.960 0.001 0.000 0.684 228 G HA3 -0.117 3.843 3.960 0.001 0.000 0.684 228 G C -1.908 173.116 174.900 0.207 0.000 1.291 228 G CA -0.704 44.465 45.100 0.116 0.000 0.891 228 G HN 0.152 nan 8.290 nan 0.000 0.544 229 W N 1.281 122.593 121.300 0.020 0.000 2.358 229 W HA 0.623 5.283 4.660 0.000 0.000 0.307 229 W C 0.013 176.539 176.519 0.012 0.000 1.203 229 W CA -0.896 56.462 57.345 0.021 0.000 1.279 229 W CB 0.684 30.156 29.460 0.020 0.000 1.264 229 W HN 0.604 nan 8.180 nan 0.000 0.474 230 V N 7.188 127.101 119.914 -0.001 0.000 2.823 230 V HA 0.470 4.591 4.120 0.001 0.000 0.312 230 V C 0.092 176.069 176.094 -0.194 0.000 1.072 230 V CA -1.470 60.769 62.300 -0.102 0.000 0.937 230 V CB 2.022 33.840 31.823 -0.008 0.000 1.013 230 V HN 0.287 nan 8.190 nan 0.000 0.430 231 R N 2.677 123.055 120.500 -0.203 0.000 2.325 231 R HA 0.490 4.830 4.340 0.001 0.000 0.323 231 R C 0.059 176.297 176.300 -0.104 0.000 1.177 231 R CA 0.020 56.005 56.100 -0.192 0.000 1.018 231 R CB 0.386 30.576 30.300 -0.184 0.000 1.070 231 R HN 0.987 nan 8.270 nan 0.000 0.495 232 T N -2.749 111.758 114.554 -0.079 0.000 2.787 232 T HA 0.142 4.493 4.350 0.001 0.000 0.297 232 T C 0.465 175.145 174.700 -0.034 0.000 1.221 232 T CA -0.993 61.082 62.100 -0.041 0.000 1.006 232 T CB 1.573 70.431 68.868 -0.017 0.000 1.328 232 T HN 0.169 nan 8.240 nan 0.000 0.509 233 D N 0.157 120.542 120.400 -0.024 0.000 2.239 233 D HA -0.130 4.510 4.640 0.001 0.000 0.202 233 D C 1.653 177.941 176.300 -0.020 0.000 0.993 233 D CA 1.381 55.368 54.000 -0.023 0.000 0.874 233 D CB -0.175 40.612 40.800 -0.022 0.000 0.922 233 D HN 0.607 nan 8.370 nan 0.000 0.464 234 M N -0.567 119.025 119.600 -0.013 0.000 2.236 234 M HA -0.008 4.473 4.480 0.001 0.000 0.266 234 M C 1.443 177.746 176.300 0.006 0.000 1.070 234 M CA 1.084 56.375 55.300 -0.015 0.000 1.137 234 M CB 0.254 32.850 32.600 -0.008 0.000 1.378 234 M HN 0.023 nan 8.290 nan 0.000 0.426 235 A N -0.374 122.466 122.820 0.034 0.000 3.334 235 A HA 0.708 5.028 4.320 0.001 0.000 0.201 235 A C 0.698 178.307 177.584 0.043 0.000 2.125 235 A CA 0.325 52.425 52.037 0.106 0.000 1.573 235 A CB -0.503 18.597 19.000 0.166 0.000 1.197 235 A HN 0.481 nan 8.150 nan 0.000 0.371 236 G N -3.078 105.693 108.800 -0.048 0.000 2.441 236 G HA2 0.457 4.418 3.960 0.001 0.000 0.294 236 G HA3 0.457 4.418 3.960 0.001 0.000 0.294 236 G C -2.803 172.004 174.900 -0.156 0.000 1.393 236 G CA 0.204 45.268 45.100 -0.061 0.000 0.796 236 G HN 0.182 nan 8.290 nan 0.000 0.494 237 P HA 0.065 nan 4.420 nan 0.000 0.226 237 P C 1.446 178.636 177.300 -0.184 0.000 1.153 237 P CA 1.745 64.766 63.100 -0.131 0.000 0.777 237 P CB 0.159 31.814 31.700 -0.075 0.000 0.794 238 K N -0.062 120.212 120.400 -0.209 0.000 2.418 238 K HA 0.372 4.692 4.320 0.001 0.000 0.195 238 K C 1.369 177.574 176.600 -0.658 0.000 1.035 238 K CA 0.689 56.828 56.287 -0.247 0.000 1.003 238 K CB -0.959 31.517 32.500 -0.040 0.000 0.793 238 K HN 0.350 nan 8.250 nan 0.000 0.494 239 A N 1.169 123.382 122.820 -1.012 0.000 2.448 239 A HA 0.327 4.647 4.320 0.001 0.000 0.239 239 A C 1.821 178.885 177.584 -0.866 0.000 1.080 239 A CA 0.617 51.586 52.037 -1.779 0.000 0.779 239 A CB 0.040 18.172 19.000 -1.447 0.000 1.026 239 A HN 0.665 nan 8.150 nan 0.000 0.499 240 T N -0.846 113.357 114.554 -0.584 0.000 2.937 240 T HA 0.099 4.449 4.350 0.001 0.000 0.260 240 T C 0.723 175.346 174.700 -0.129 0.000 1.051 240 T CA 1.072 63.062 62.100 -0.183 0.000 1.141 240 T CB -0.172 68.733 68.868 0.062 0.000 0.879 240 T HN 0.564 nan 8.240 nan 0.000 0.459 241 K N 2.303 122.631 120.400 -0.121 0.000 2.123 241 K HA 0.515 4.835 4.320 0.001 0.000 0.259 241 K C 0.100 176.646 176.600 -0.091 0.000 0.960 241 K CA -0.588 55.657 56.287 -0.069 0.000 0.872 241 K CB 1.611 34.098 32.500 -0.021 0.000 1.079 241 K HN 0.402 nan 8.250 nan 0.000 0.440 242 S N 1.645 117.307 115.700 -0.063 0.000 2.600 242 S HA 0.133 4.603 4.470 0.001 0.000 0.265 242 S C -1.915 172.662 174.600 -0.039 0.000 1.325 242 S CA -1.105 57.062 58.200 -0.056 0.000 1.002 242 S CB 0.781 63.956 63.200 -0.041 0.000 0.921 242 S HN 0.351 nan 8.310 nan 0.000 0.554 243 P HA -0.146 nan 4.420 nan 0.000 0.216 243 P C 1.047 178.343 177.300 -0.007 0.000 1.154 243 P CA 1.471 64.561 63.100 -0.017 0.000 0.865 243 P CB -0.061 31.630 31.700 -0.015 0.000 0.789 244 E N -0.202 119.993 120.200 -0.008 0.000 2.085 244 E HA -0.199 4.151 4.350 0.001 0.000 0.194 244 E C 1.972 178.573 176.600 0.000 0.000 0.994 244 E CA 1.294 57.693 56.400 -0.002 0.000 0.801 244 E CB -0.711 28.987 29.700 -0.004 0.000 0.743 244 E HN 0.443 nan 8.360 nan 0.000 0.453 245 E N -0.127 120.069 120.200 -0.006 0.000 2.072 245 E HA -0.091 4.259 4.350 0.001 0.000 0.191 245 E C 2.252 178.854 176.600 0.003 0.000 0.985 245 E CA 0.865 57.263 56.400 -0.004 0.000 0.801 245 E CB -0.261 29.433 29.700 -0.010 0.000 0.750 245 E HN 0.375 nan 8.360 nan 0.000 0.452 246 G N 1.413 110.215 108.800 0.004 0.000 2.418 246 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 246 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 246 G C 1.699 176.610 174.900 0.019 0.000 1.158 246 G CA 0.818 45.927 45.100 0.015 0.000 0.771 246 G HN 0.342 nan 8.290 nan 0.000 0.545 247 A N 0.776 123.606 122.820 0.016 0.000 2.139 247 A HA -0.061 4.259 4.320 0.001 0.000 0.221 247 A C 2.113 179.715 177.584 0.031 0.000 1.159 247 A CA 1.905 53.955 52.037 0.021 0.000 0.662 247 A CB -0.335 18.676 19.000 0.018 0.000 0.796 247 A HN 0.533 nan 8.150 nan 0.000 0.463 248 E N -0.901 119.316 120.200 0.028 0.000 2.038 248 E HA -0.162 4.188 4.350 0.001 0.000 0.195 248 E C 2.038 178.680 176.600 0.071 0.000 1.000 248 E CA 1.738 58.161 56.400 0.038 0.000 0.803 248 E CB -0.432 29.274 29.700 0.011 0.000 0.750 248 E HN 0.578 nan 8.360 nan 0.000 0.448 249 T N 1.230 115.816 114.554 0.053 0.000 2.737 249 T HA -0.077 4.273 4.350 0.001 0.000 0.265 249 T C -1.039 173.746 174.700 0.142 0.000 1.038 249 T CA 1.259 63.420 62.100 0.102 0.000 1.144 249 T CB -0.994 67.892 68.868 0.030 0.000 0.866 249 T HN 0.063 nan 8.240 nan 0.000 0.434 250 P HA -0.043 nan 4.420 nan 0.000 0.216 250 P C 1.562 178.886 177.300 0.040 0.000 1.150 250 P CA 0.659 63.785 63.100 0.044 0.000 0.843 250 P CB -0.183 31.530 31.700 0.021 0.000 0.787 251 V N -1.301 118.650 119.914 0.062 0.000 2.307 251 V HA -0.256 3.864 4.120 0.001 0.000 0.245 251 V C 2.342 178.479 176.094 0.071 0.000 1.045 251 V CA 1.682 64.014 62.300 0.053 0.000 1.024 251 V CB -1.441 30.418 31.823 0.059 0.000 0.651 251 V HN 0.048 nan 8.190 nan 0.000 0.449 252 Y N 1.165 121.467 120.300 0.002 0.000 2.081 252 Y HA -0.279 4.271 4.550 0.001 0.000 0.280 252 Y C 2.122 178.026 175.900 0.006 0.000 1.163 252 Y CA 1.945 60.048 58.100 0.004 0.000 1.135 252 Y CB -0.502 37.957 38.460 -0.002 0.000 0.970 252 Y HN 0.182 nan 8.280 nan 0.000 0.498 253 L N 0.035 121.118 121.223 -0.233 0.000 2.275 253 L HA -0.116 4.224 4.340 0.001 0.000 0.215 253 L C 2.611 179.376 176.870 -0.175 0.000 1.119 253 L CA 0.886 55.553 54.840 -0.287 0.000 0.790 253 L CB -0.732 41.272 42.059 -0.092 0.000 0.919 253 L HN 0.416 nan 8.230 nan 0.000 0.443 254 A N -0.453 122.302 122.820 -0.108 0.000 2.081 254 A HA 0.144 4.464 4.320 0.001 0.000 0.214 254 A C 1.773 179.333 177.584 -0.039 0.000 1.158 254 A CA 0.559 52.551 52.037 -0.074 0.000 0.724 254 A CB -0.042 18.913 19.000 -0.075 0.000 0.826 254 A HN 0.394 nan 8.150 nan 0.000 0.463 255 L N 0.256 121.450 121.223 -0.048 0.000 2.910 255 L HA 0.316 4.656 4.340 0.001 0.000 0.252 255 L C -0.501 176.328 176.870 -0.068 0.000 1.195 255 L CA -0.432 54.407 54.840 -0.002 0.000 1.003 255 L CB -0.057 42.026 42.059 0.040 0.000 1.328 255 L HN 0.178 nan 8.230 nan 0.000 0.540 256 L N 2.455 123.587 121.223 -0.152 0.000 2.615 256 L HA 0.008 4.348 4.340 0.001 0.000 0.284 256 L C -1.772 175.049 176.870 -0.082 0.000 1.237 256 L CA -1.249 53.487 54.840 -0.174 0.000 0.905 256 L CB -0.239 41.697 42.059 -0.204 0.000 1.149 256 L HN -0.089 nan 8.230 nan 0.000 0.499 257 P HA 0.103 nan 4.420 nan 0.000 0.270 257 P C -2.418 174.858 177.300 -0.040 0.000 1.223 257 P CA -1.108 61.969 63.100 -0.039 0.000 0.785 257 P CB -0.228 31.459 31.700 -0.022 0.000 0.923 258 P HA -0.131 nan 4.420 nan 0.000 0.264 258 P C 0.144 177.425 177.300 -0.032 0.000 1.173 258 P CA 1.108 64.184 63.100 -0.039 0.000 0.761 258 P CB -0.075 31.599 31.700 -0.043 0.000 0.794 259 D N -1.438 118.943 120.400 -0.032 0.000 2.978 259 D HA -0.221 4.419 4.640 0.001 0.000 0.205 259 D C 0.339 176.623 176.300 -0.026 0.000 1.093 259 D CA 1.481 55.464 54.000 -0.029 0.000 1.006 259 D CB -1.482 39.304 40.800 -0.022 0.000 1.116 259 D HN 0.574 nan 8.370 nan 0.000 0.419 260 A N 0.752 123.556 122.820 -0.027 0.000 2.520 260 A HA 0.109 4.429 4.320 0.001 0.000 0.235 260 A C 1.402 178.971 177.584 -0.025 0.000 1.065 260 A CA 0.514 52.539 52.037 -0.020 0.000 0.764 260 A CB 0.451 19.436 19.000 -0.025 0.000 1.002 260 A HN 0.078 nan 8.150 nan 0.000 0.502 261 E N 1.023 121.216 120.200 -0.011 0.000 2.415 261 E HA 0.234 4.584 4.350 0.001 0.000 0.197 261 E C 0.907 177.511 176.600 0.007 0.000 1.007 261 E CA 0.968 57.361 56.400 -0.012 0.000 0.890 261 E CB 0.474 30.175 29.700 0.001 0.000 0.891 261 E HN 0.864 nan 8.360 nan 0.000 0.496 262 G N 1.788 110.602 108.800 0.023 0.000 2.490 262 G HA2 0.322 4.282 3.960 0.001 0.000 0.308 262 G HA3 0.322 4.282 3.960 0.001 0.000 0.308 262 G C -2.877 172.048 174.900 0.042 0.000 1.286 262 G CA -0.863 44.269 45.100 0.053 0.000 0.825 262 G HN -0.166 nan 8.290 nan 0.000 0.479 263 P HA 0.349 nan 4.420 nan 0.000 0.272 263 P C -1.393 175.987 177.300 0.133 0.000 1.223 263 P CA 0.304 63.459 63.100 0.092 0.000 0.784 263 P CB 1.337 33.094 31.700 0.094 0.000 0.923 264 H N -0.396 118.684 119.070 0.016 0.000 2.877 264 H HA 0.457 5.014 4.556 0.001 0.000 0.347 264 H C 0.680 176.021 175.328 0.020 0.000 1.042 264 H CA 0.576 56.631 56.048 0.012 0.000 1.276 264 H CB 0.928 30.696 29.762 0.009 0.000 1.681 264 H HN 0.738 nan 8.280 nan 0.000 0.521 265 G N 3.599 112.176 108.800 -0.372 0.000 2.198 265 G HA2 -0.213 3.747 3.960 0.001 0.000 0.257 265 G HA3 -0.213 3.747 3.960 0.001 0.000 0.257 265 G C -0.271 174.567 174.900 -0.104 0.000 1.042 265 G CA 0.162 45.098 45.100 -0.274 0.000 0.791 265 G HN 0.612 nan 8.290 nan 0.000 0.502 266 Q N -1.438 118.336 119.800 -0.042 0.000 2.306 266 Q HA 0.745 5.085 4.340 0.001 0.000 0.269 266 Q C -0.724 175.329 176.000 0.088 0.000 1.053 266 Q CA -1.097 54.730 55.803 0.039 0.000 0.879 266 Q CB 1.496 30.274 28.738 0.067 0.000 1.344 266 Q HN 0.390 nan 8.270 nan 0.000 0.464 267 F N 1.116 121.026 119.950 -0.066 0.000 2.403 267 F HA 0.448 4.975 4.527 0.001 0.000 0.355 267 F C -1.210 174.591 175.800 0.002 0.000 1.119 267 F CA -0.976 56.976 58.000 -0.081 0.000 1.007 267 F CB 0.786 39.720 39.000 -0.110 0.000 1.194 267 F HN 0.113 nan 8.300 nan 0.000 0.443 268 V N 4.806 124.528 119.914 -0.320 0.000 2.448 268 V HA 0.603 4.723 4.120 0.001 0.000 0.295 268 V C -0.513 175.411 176.094 -0.284 0.000 1.025 268 V CA -0.635 61.548 62.300 -0.194 0.000 0.859 268 V CB 1.535 33.359 31.823 0.001 0.000 0.988 268 V HN 0.750 nan 8.190 nan 0.000 0.431 269 S N 3.121 118.687 115.700 -0.223 0.000 2.571 269 S HA 0.533 5.004 4.470 0.001 0.000 0.284 269 S C -0.152 174.381 174.600 -0.112 0.000 1.128 269 S CA -0.417 57.672 58.200 -0.184 0.000 0.970 269 S CB 1.107 64.181 63.200 -0.209 0.000 1.039 269 S HN 0.819 nan 8.310 nan 0.000 0.485 270 E N 2.828 122.974 120.200 -0.091 0.000 2.440 270 E HA -0.201 4.150 4.350 0.001 0.000 0.246 270 E C 0.149 176.654 176.600 -0.157 0.000 1.165 270 E CA 1.196 57.539 56.400 -0.095 0.000 0.726 270 E CB -1.745 27.915 29.700 -0.068 0.000 1.271 270 E HN 0.957 nan 8.360 nan 0.000 0.397 271 K N -2.332 117.946 120.400 -0.204 0.000 3.529 271 K HA -0.272 4.048 4.320 0.001 0.000 0.313 271 K C 0.381 176.836 176.600 -0.242 0.000 1.316 271 K CA 1.822 57.851 56.287 -0.430 0.000 0.988 271 K CB -0.796 31.201 32.500 -0.838 0.000 1.252 271 K HN 0.330 nan 8.250 nan 0.000 0.438 272 R N 0.691 121.122 120.500 -0.114 0.000 2.732 272 R HA 0.463 4.804 4.340 0.001 0.000 0.278 272 R C -0.110 176.183 176.300 -0.011 0.000 0.976 272 R CA -0.951 55.123 56.100 -0.044 0.000 0.963 272 R CB 1.740 32.015 30.300 -0.042 0.000 1.150 272 R HN -0.169 nan 8.270 nan 0.000 0.478 273 V N 3.214 123.144 119.914 0.028 0.000 2.479 273 V HA 0.028 4.148 4.120 0.001 0.000 0.281 273 V C 0.366 176.497 176.094 0.061 0.000 1.031 273 V CA 0.262 62.593 62.300 0.051 0.000 1.038 273 V CB 0.656 32.524 31.823 0.076 0.000 0.981 273 V HN 0.569 nan 8.190 nan 0.000 0.478 274 E N 2.973 123.222 120.200 0.083 0.000 2.248 274 E HA 0.474 4.824 4.350 0.001 0.000 0.272 274 E C 0.451 177.215 176.600 0.273 0.000 1.008 274 E CA -0.313 56.183 56.400 0.160 0.000 0.856 274 E CB 1.180 30.972 29.700 0.153 0.000 1.120 274 E HN 0.765 nan 8.360 nan 0.000 0.397 275 Q N 2.774 122.715 119.800 0.235 0.000 2.286 275 Q HA 0.049 4.389 4.340 0.001 0.000 0.290 275 Q C -0.447 175.761 176.000 0.347 0.000 1.049 275 Q CA 0.437 56.376 55.803 0.225 0.000 0.923 275 Q CB 0.448 29.262 28.738 0.128 0.000 1.183 275 Q HN 0.603 nan 8.270 nan 0.000 0.383 276 W N 0.000 121.335 121.300 0.058 0.000 2.388 276 W HA 0.000 4.660 4.660 0.001 0.000 0.303 276 W CA 0.000 57.332 57.345 -0.022 0.000 1.226 276 W CB 0.000 29.416 29.460 -0.074 0.000 1.126 276 W HN 0.000 nan 8.180 nan 0.000 0.535