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 1nfd_1_G DATA FIRST_RESID 2 DATA SEQUENCE YELIQPSSXA SVTVGETVKI TcSGDQLPKN FAYWFQQKSD KNILLLIYMD DATA SEQUENCE NKRPSGIPER FSGSTSGTTA TLTISGAQPE DEAAYYcLSS YGDDLVFGSG DATA SEQUENCE TQLTLRGPKS SPKVTVFPPS PEELRTNKAT LVcLVNDFYP GSATVTWKAN DATA SEQUENCE GATINDGVKT TKPSKQXXGQ NYMTSSYLSL TADQWKSHNR VScQVTHEGX DATA SEQUENCE XETVEKSLSP AECL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.667 175.900 -0.389 0.000 1.272 2 Y CA 0.000 57.785 58.100 -0.525 0.000 1.940 2 Y CB 0.000 38.276 38.460 -0.306 0.000 1.050 3 E N 2.405 122.358 120.200 -0.412 0.000 2.292 3 E HA 0.585 4.936 4.350 0.002 0.000 0.272 3 E C -1.620 174.603 176.600 -0.628 0.000 0.881 3 E CA -0.737 55.413 56.400 -0.417 0.000 0.754 3 E CB 3.201 32.787 29.700 -0.190 0.000 1.201 3 E HN 0.638 nan 8.360 nan 0.000 0.425 4 L N 2.883 123.851 121.223 -0.424 0.000 2.296 4 L HA 0.384 4.725 4.340 0.002 0.000 0.286 4 L C -0.523 176.259 176.870 -0.147 0.000 1.023 4 L CA -1.099 53.545 54.840 -0.327 0.000 0.812 4 L CB 0.969 42.889 42.059 -0.232 0.000 1.223 4 L HN 0.458 nan 8.230 nan 0.000 0.421 5 I N 3.542 124.048 120.570 -0.106 0.000 2.472 5 I HA 0.315 4.486 4.170 0.002 0.000 0.290 5 I C 0.007 176.135 176.117 0.018 0.000 1.016 5 I CA 0.190 61.470 61.300 -0.033 0.000 1.348 5 I CB 1.314 39.301 38.000 -0.021 0.000 1.417 5 I HN 0.541 nan 8.210 nan 0.000 0.521 6 Q N 6.165 125.992 119.800 0.044 0.000 2.281 6 Q HA 0.372 4.713 4.340 0.002 0.000 0.263 6 Q C -2.553 173.490 176.000 0.072 0.000 0.989 6 Q CA -1.714 54.142 55.803 0.089 0.000 0.852 6 Q CB 2.513 31.316 28.738 0.107 0.000 1.337 6 Q HN 0.316 nan 8.270 nan 0.000 0.418 7 P HA -0.067 nan 4.420 nan 0.000 0.264 7 P C 0.392 177.722 177.300 0.049 0.000 1.183 7 P CA 0.434 63.568 63.100 0.055 0.000 0.763 7 P CB 1.132 32.865 31.700 0.054 0.000 0.807 8 S N 1.825 117.546 115.700 0.036 0.000 2.387 8 S HA -0.087 4.384 4.470 0.002 0.000 0.230 8 S C 0.849 175.467 174.600 0.029 0.000 1.035 8 S CA 1.639 59.856 58.200 0.029 0.000 1.014 8 S CB -0.157 63.058 63.200 0.025 0.000 0.836 8 S HN 0.758 nan 8.310 nan 0.000 0.466 12 S N -0.151 115.566 115.700 0.028 0.000 2.614 12 S HA 0.761 5.231 4.470 0.002 0.000 0.275 12 S C -1.285 173.325 174.600 0.016 0.000 1.161 12 S CA -0.556 57.663 58.200 0.031 0.000 0.969 12 S CB 1.211 64.425 63.200 0.024 0.000 1.059 12 S HN 2.147 nan 8.310 nan 0.000 0.482 13 V N 2.477 122.405 119.914 0.023 0.000 2.841 13 V HA 0.724 4.845 4.120 0.002 0.000 0.310 13 V C -0.662 175.443 176.094 0.018 0.000 1.090 13 V CA -0.390 61.914 62.300 0.007 0.000 0.930 13 V CB 2.560 34.377 31.823 -0.010 0.000 1.014 13 V HN 1.129 nan 8.190 nan 0.000 0.425 14 T N 4.222 118.781 114.554 0.007 0.000 2.771 14 T HA 0.465 4.816 4.350 0.002 0.000 0.291 14 T C -0.048 174.657 174.700 0.008 0.000 0.954 14 T CA -0.419 61.690 62.100 0.015 0.000 1.045 14 T CB 1.137 70.009 68.868 0.006 0.000 0.917 14 T HN 0.617 nan 8.240 nan 0.000 0.484 15 V N 3.452 123.378 119.914 0.020 0.000 2.839 15 V HA 0.175 4.296 4.120 0.002 0.000 0.296 15 V C 1.777 177.866 176.094 -0.009 0.000 1.239 15 V CA 1.804 64.108 62.300 0.006 0.000 1.349 15 V CB -0.776 31.055 31.823 0.013 0.000 0.852 15 V HN 1.337 nan 8.190 nan 0.000 0.504 16 G N 3.044 111.830 108.800 -0.024 0.000 2.420 16 G HA2 -0.238 3.723 3.960 0.002 0.000 0.221 16 G HA3 -0.238 3.723 3.960 0.002 0.000 0.221 16 G C 0.302 175.178 174.900 -0.040 0.000 1.117 16 G CA 0.363 45.444 45.100 -0.031 0.000 0.657 16 G HN 0.693 nan 8.290 nan 0.000 0.512 17 E N 0.518 120.698 120.200 -0.034 0.000 3.056 17 E HA 0.515 4.866 4.350 0.002 0.000 0.275 17 E C 0.647 177.214 176.600 -0.055 0.000 1.468 17 E CA 0.710 57.087 56.400 -0.039 0.000 1.219 17 E CB 0.375 30.058 29.700 -0.029 0.000 1.119 17 E HN 0.468 nan 8.360 nan 0.000 0.710 18 T N -1.274 113.246 114.554 -0.057 0.000 2.893 18 T HA 0.526 4.877 4.350 0.002 0.000 0.293 18 T C -1.191 173.467 174.700 -0.071 0.000 1.027 18 T CA -0.809 61.246 62.100 -0.075 0.000 0.988 18 T CB 1.366 70.188 68.868 -0.077 0.000 1.043 18 T HN 0.183 nan 8.240 nan 0.000 0.461 19 V N 2.741 122.601 119.914 -0.089 0.000 3.103 19 V HA 0.829 4.950 4.120 0.002 0.000 0.318 19 V C -1.139 174.887 176.094 -0.113 0.000 1.114 19 V CA -0.883 61.365 62.300 -0.087 0.000 1.020 19 V CB 2.218 33.990 31.823 -0.085 0.000 1.085 19 V HN 1.051 nan 8.190 nan 0.000 0.446 20 K N 3.491 123.827 120.400 -0.106 0.000 2.601 20 K HA 0.562 4.883 4.320 0.002 0.000 0.249 20 K C -1.668 174.860 176.600 -0.120 0.000 0.966 20 K CA -0.274 55.938 56.287 -0.126 0.000 0.827 20 K CB 1.881 34.329 32.500 -0.086 0.000 1.178 20 K HN 0.500 nan 8.250 nan 0.000 0.437 21 I N 2.694 123.145 120.570 -0.198 0.000 2.336 21 I HA 0.213 4.383 4.170 0.002 0.000 0.292 21 I C -0.022 176.061 176.117 -0.056 0.000 0.991 21 I CA -0.227 60.993 61.300 -0.134 0.000 1.227 21 I CB 1.803 39.669 38.000 -0.223 0.000 1.366 21 I HN 0.515 nan 8.210 nan 0.000 0.466 22 T N 2.550 117.159 114.554 0.093 0.000 2.824 22 T HA 0.411 4.762 4.350 0.002 0.000 0.280 22 T C -0.657 174.210 174.700 0.278 0.000 0.995 22 T CA -0.721 61.481 62.100 0.170 0.000 1.009 22 T CB 1.421 70.345 68.868 0.094 0.000 0.955 22 T HN 0.617 nan 8.240 nan 0.000 0.452 23 c N 4.081 122.886 118.600 0.342 0.000 2.344 23 c HA 0.732 5.303 4.570 0.002 0.000 0.326 23 c C 0.438 174.603 174.090 0.125 0.000 1.201 23 c CA -0.601 55.862 56.329 0.225 0.000 1.410 23 c CB -0.512 42.098 42.510 0.166 0.000 2.070 23 c HN 1.063 nan 8.230 nan 0.000 0.445 24 S N 4.582 120.319 115.700 0.062 0.000 2.452 24 S HA 0.737 5.208 4.470 0.002 0.000 0.284 24 S C -0.011 174.579 174.600 -0.017 0.000 1.171 24 S CA 0.009 58.231 58.200 0.035 0.000 1.064 24 S CB 0.854 64.070 63.200 0.027 0.000 0.967 24 S HN 1.375 nan 8.310 nan 0.000 0.484 25 G N 2.902 111.714 108.800 0.019 0.000 2.626 25 G HA2 0.375 4.336 3.960 0.002 0.000 0.304 25 G HA3 0.375 4.336 3.960 0.002 0.000 0.304 25 G C 0.071 175.078 174.900 0.178 0.000 1.385 25 G CA -0.724 44.390 45.100 0.024 0.000 0.957 25 G HN 0.724 nan 8.290 nan 0.000 0.504 26 D N 1.684 122.284 120.400 0.333 0.000 2.158 26 D HA -0.153 4.488 4.640 0.002 0.000 0.197 26 D C 1.942 178.377 176.300 0.225 0.000 0.995 26 D CA 1.499 55.694 54.000 0.325 0.000 0.846 26 D CB 0.417 41.464 40.800 0.411 0.000 0.941 26 D HN 0.481 nan 8.370 nan 0.000 0.456 27 Q N -0.692 119.274 119.800 0.277 0.000 2.204 27 Q HA 0.266 4.607 4.340 0.002 0.000 0.209 27 Q C 1.609 177.670 176.000 0.103 0.000 0.861 27 Q CA -0.304 55.545 55.803 0.078 0.000 0.971 27 Q CB 0.425 29.117 28.738 -0.076 0.000 1.095 27 Q HN 0.325 nan 8.270 nan 0.000 0.486 28 L N 1.344 122.647 121.223 0.134 0.000 1.990 28 L HA -0.170 4.171 4.340 0.002 0.000 0.213 28 L C -0.656 176.229 176.870 0.025 0.000 1.072 28 L CA 1.527 56.418 54.840 0.086 0.000 0.755 28 L CB -1.345 40.764 42.059 0.085 0.000 0.889 28 L HN 0.273 nan 8.230 nan 0.000 0.432 29 P HA -0.205 nan 4.420 nan 0.000 0.219 29 P C 1.170 178.435 177.300 -0.058 0.000 1.144 29 P CA 1.666 64.756 63.100 -0.017 0.000 0.806 29 P CB 0.066 31.764 31.700 -0.003 0.000 0.771 30 K N -1.629 118.740 120.400 -0.052 0.000 2.313 30 K HA 0.098 4.419 4.320 0.002 0.000 0.197 30 K C 0.374 176.904 176.600 -0.117 0.000 1.061 30 K CA 0.301 56.539 56.287 -0.081 0.000 0.980 30 K CB 0.205 32.672 32.500 -0.055 0.000 0.888 30 K HN 0.128 nan 8.250 nan 0.000 0.502 31 N N -0.712 117.945 118.700 -0.072 0.000 2.319 31 N HA 0.275 5.016 4.740 0.002 0.000 0.305 31 N C -1.023 174.460 175.510 -0.045 0.000 1.103 31 N CA -0.641 52.376 53.050 -0.056 0.000 0.815 31 N CB 0.975 39.491 38.487 0.048 0.000 1.288 31 N HN -0.195 nan 8.380 nan 0.000 0.493 32 F N 1.207 121.136 119.950 -0.035 0.000 2.485 32 F HA 0.459 4.987 4.527 0.002 0.000 0.327 32 F C 1.031 176.675 175.800 -0.261 0.000 1.203 32 F CA -0.455 57.444 58.000 -0.167 0.000 1.295 32 F CB 0.316 39.165 39.000 -0.253 0.000 1.191 32 F HN 0.436 nan 8.300 nan 0.000 0.588 33 A N 1.322 124.070 122.820 -0.119 0.000 2.384 33 A HA 0.799 5.120 4.320 0.002 0.000 0.312 33 A C -2.050 175.205 177.584 -0.550 0.000 1.113 33 A CA -0.451 51.450 52.037 -0.226 0.000 0.779 33 A CB 0.990 19.959 19.000 -0.052 0.000 1.307 33 A HN 0.596 nan 8.150 nan 0.000 0.436 34 Y N -1.301 118.950 120.300 -0.082 0.000 2.441 34 Y HA 0.467 5.018 4.550 0.002 0.000 0.334 34 Y C -1.299 174.476 175.900 -0.209 0.000 1.061 34 Y CA -0.303 57.767 58.100 -0.050 0.000 1.032 34 Y CB 1.667 40.186 38.460 0.098 0.000 1.266 34 Y HN 0.756 nan 8.280 nan 0.000 0.441 35 W N 3.805 125.147 121.300 0.069 0.000 2.429 35 W HA 0.689 5.350 4.660 0.001 0.000 0.314 35 W C -1.228 175.205 176.519 -0.143 0.000 1.062 35 W CA -0.551 56.841 57.345 0.078 0.000 1.211 35 W CB 1.041 30.522 29.460 0.034 0.000 1.305 35 W HN 0.276 nan 8.180 nan 0.000 0.476 36 F N 1.581 121.779 119.950 0.413 0.000 2.538 36 F HA 0.397 4.925 4.527 0.002 0.000 0.325 36 F C 0.090 176.040 175.800 0.250 0.000 1.066 36 F CA -1.183 56.982 58.000 0.274 0.000 0.946 36 F CB 2.062 41.185 39.000 0.204 0.000 1.199 36 F HN 0.192 nan 8.300 nan 0.000 0.473 37 Q N 2.508 122.466 119.800 0.264 0.000 2.330 37 Q HA 0.410 4.751 4.340 0.002 0.000 0.269 37 Q C -1.577 174.423 176.000 -0.000 0.000 1.022 37 Q CA -0.756 55.038 55.803 -0.016 0.000 0.796 37 Q CB 1.914 30.609 28.738 -0.073 0.000 1.271 37 Q HN 0.726 nan 8.270 nan 0.000 0.450 38 Q N 3.241 122.997 119.800 -0.073 0.000 2.339 38 Q HA 0.365 4.706 4.340 0.002 0.000 0.268 38 Q C -1.400 174.556 176.000 -0.074 0.000 1.027 38 Q CA -0.623 55.173 55.803 -0.011 0.000 0.759 38 Q CB 1.393 30.199 28.738 0.113 0.000 1.244 38 Q HN 0.524 nan 8.270 nan 0.000 0.464 39 K N 0.739 121.111 120.400 -0.046 0.000 2.090 39 K HA 0.223 4.543 4.320 0.002 0.000 0.250 39 K C 0.922 177.507 176.600 -0.026 0.000 1.004 39 K CA -0.026 56.238 56.287 -0.039 0.000 0.919 39 K CB 1.273 33.765 32.500 -0.013 0.000 1.045 39 K HN 0.556 nan 8.250 nan 0.000 0.471 40 S N 0.725 116.410 115.700 -0.025 0.000 2.428 40 S HA -0.219 4.252 4.470 0.002 0.000 0.240 40 S C 1.249 175.839 174.600 -0.017 0.000 1.036 40 S CA 1.893 60.079 58.200 -0.024 0.000 1.009 40 S CB -0.297 62.887 63.200 -0.027 0.000 0.803 40 S HN 0.648 nan 8.310 nan 0.000 0.486 41 D N 0.370 120.762 120.400 -0.013 0.000 2.348 41 D HA -0.010 4.631 4.640 0.002 0.000 0.216 41 D C 0.837 177.128 176.300 -0.015 0.000 0.970 41 D CA 0.567 54.561 54.000 -0.011 0.000 0.889 41 D CB 0.006 40.803 40.800 -0.005 0.000 0.912 41 D HN 0.452 nan 8.370 nan 0.000 0.524 42 K N -0.473 119.916 120.400 -0.018 0.000 3.423 42 K HA -0.138 4.183 4.320 0.002 0.000 0.306 42 K C -0.613 175.969 176.600 -0.029 0.000 1.331 42 K CA 0.370 56.642 56.287 -0.025 0.000 0.905 42 K CB -2.059 30.423 32.500 -0.031 0.000 1.332 42 K HN 0.413 nan 8.250 nan 0.000 0.473 43 N N 2.083 120.773 118.700 -0.017 0.000 2.472 43 N HA 0.206 4.947 4.740 0.002 0.000 0.277 43 N C -0.021 175.489 175.510 -0.000 0.000 1.081 43 N CA -0.467 52.577 53.050 -0.010 0.000 0.973 43 N CB 0.964 39.453 38.487 0.003 0.000 1.105 43 N HN -0.058 nan 8.380 nan 0.000 0.470 44 I N 2.690 123.257 120.570 -0.004 0.000 2.396 44 I HA 0.138 4.309 4.170 0.002 0.000 0.289 44 I C 0.008 176.198 176.117 0.122 0.000 1.056 44 I CA -0.350 60.968 61.300 0.029 0.000 1.365 44 I CB 0.418 38.385 38.000 -0.055 0.000 1.407 44 I HN 0.450 nan 8.210 nan 0.000 0.509 45 L N 8.674 130.007 121.223 0.184 0.000 2.325 45 L HA 0.450 4.791 4.340 0.002 0.000 0.281 45 L C -0.787 176.196 176.870 0.188 0.000 1.004 45 L CA -0.688 54.248 54.840 0.160 0.000 0.823 45 L CB 1.559 43.664 42.059 0.076 0.000 1.236 45 L HN 0.418 nan 8.230 nan 0.000 0.415 46 L N 6.032 127.312 121.223 0.096 0.000 2.325 46 L HA 0.315 4.656 4.340 0.002 0.000 0.284 46 L C 0.038 176.827 176.870 -0.135 0.000 1.089 46 L CA 0.486 55.184 54.840 -0.236 0.000 0.836 46 L CB 0.444 42.377 42.059 -0.209 0.000 1.184 46 L HN 0.830 nan 8.230 nan 0.000 0.444 47 L N 5.347 126.476 121.223 -0.155 0.000 2.121 47 L HA 0.264 4.605 4.340 0.002 0.000 0.200 47 L C 0.674 177.541 176.870 -0.004 0.000 1.077 47 L CA 0.809 55.572 54.840 -0.129 0.000 0.766 47 L CB -0.195 41.680 42.059 -0.306 0.000 0.931 47 L HN 0.477 nan 8.230 nan 0.000 0.452 48 I N -1.767 118.841 120.570 0.064 0.000 2.934 48 I HA 0.326 4.496 4.170 0.002 0.000 0.306 48 I C -1.343 174.912 176.117 0.230 0.000 1.110 48 I CA -0.961 60.420 61.300 0.135 0.000 1.019 48 I CB 2.612 40.678 38.000 0.110 0.000 1.227 48 I HN -0.011 nan 8.210 nan 0.000 0.434 49 Y N 1.927 122.242 120.300 0.025 0.000 2.615 49 Y HA 0.641 5.192 4.550 0.002 0.000 0.341 49 Y C -0.142 175.593 175.900 -0.274 0.000 1.089 49 Y CA -1.963 56.166 58.100 0.048 0.000 1.049 49 Y CB 1.120 39.717 38.460 0.229 0.000 1.296 49 Y HN 0.546 nan 8.280 nan 0.000 0.470 50 M N 2.531 121.733 119.600 -0.663 0.000 2.249 50 M HA -0.269 4.212 4.480 0.002 0.000 0.198 50 M C 0.097 176.004 176.300 -0.655 0.000 0.394 50 M CA 1.493 56.005 55.300 -1.313 0.000 0.427 50 M CB -1.480 30.402 32.600 -1.197 0.000 1.307 50 M HN 0.950 nan 8.290 nan 0.000 0.924 51 D N -0.388 119.806 120.400 -0.343 0.000 2.909 51 D HA -0.246 4.395 4.640 0.002 0.000 0.224 51 D C -0.070 176.222 176.300 -0.014 0.000 1.171 51 D CA 1.911 55.896 54.000 -0.024 0.000 0.702 51 D CB -1.529 39.347 40.800 0.126 0.000 1.064 51 D HN 1.024 nan 8.370 nan 0.000 0.416 52 N N -1.872 116.736 118.700 -0.152 0.000 4.071 52 N HA 0.038 4.779 4.740 0.002 0.000 0.118 52 N C -1.579 173.785 175.510 -0.243 0.000 1.203 52 N CA -0.623 52.348 53.050 -0.132 0.000 1.834 52 N CB -0.092 38.367 38.487 -0.047 0.000 1.645 52 N HN 0.328 nan 8.380 nan 0.000 0.757 53 K N 1.273 121.449 120.400 -0.373 0.000 2.589 53 K HA 0.193 4.513 4.320 0.002 0.000 0.298 53 K C -1.532 174.777 176.600 -0.484 0.000 1.136 53 K CA -0.457 55.534 56.287 -0.493 0.000 1.020 53 K CB 1.715 33.715 32.500 -0.833 0.000 1.345 53 K HN 0.469 nan 8.250 nan 0.000 0.478 54 R N 4.283 124.698 120.500 -0.142 0.000 2.297 54 R HA 0.392 4.733 4.340 0.002 0.000 0.308 54 R C -2.322 174.076 176.300 0.163 0.000 1.029 54 R CA -1.201 54.922 56.100 0.038 0.000 0.929 54 R CB 0.757 31.095 30.300 0.063 0.000 1.046 54 R HN 0.210 nan 8.270 nan 0.000 0.461 55 P HA -0.004 nan 4.420 nan 0.000 0.275 55 P C -0.397 176.980 177.300 0.129 0.000 1.227 55 P CA -0.237 63.003 63.100 0.234 0.000 0.781 55 P CB 1.271 33.069 31.700 0.163 0.000 0.906 56 S N 1.764 117.524 115.700 0.099 0.000 2.566 56 S HA 0.295 4.766 4.470 0.002 0.000 0.280 56 S C 1.400 176.039 174.600 0.066 0.000 1.343 56 S CA 0.964 59.206 58.200 0.071 0.000 1.036 56 S CB -0.853 62.379 63.200 0.054 0.000 0.866 56 S HN 0.992 nan 8.310 nan 0.000 0.526 57 G N 2.542 111.380 108.800 0.062 0.000 2.195 57 G HA2 -0.185 3.776 3.960 0.002 0.000 0.246 57 G HA3 -0.185 3.776 3.960 0.002 0.000 0.246 57 G C 0.115 175.065 174.900 0.083 0.000 0.984 57 G CA 0.226 45.363 45.100 0.061 0.000 0.633 57 G HN 0.758 nan 8.290 nan 0.000 0.525 58 I N 1.635 122.267 120.570 0.103 0.000 2.525 58 I HA 0.321 4.492 4.170 0.002 0.000 0.301 58 I C -1.954 174.267 176.117 0.173 0.000 0.992 58 I CA -2.192 59.201 61.300 0.154 0.000 1.162 58 I CB 1.661 39.757 38.000 0.160 0.000 1.332 58 I HN -0.167 nan 8.210 nan 0.000 0.458 59 P HA -0.035 nan 4.420 nan 0.000 0.262 59 P C 0.583 177.935 177.300 0.086 0.000 1.182 59 P CA 0.106 63.278 63.100 0.120 0.000 0.761 59 P CB 0.338 32.068 31.700 0.050 0.000 0.795 60 E N 4.894 125.104 120.200 0.016 0.000 2.472 60 E HA -0.208 4.142 4.350 0.002 0.000 0.200 60 E C 1.197 177.765 176.600 -0.054 0.000 1.046 60 E CA 0.433 56.834 56.400 0.002 0.000 0.871 60 E CB -0.054 29.640 29.700 -0.010 0.000 0.806 60 E HN 0.446 nan 8.360 nan 0.000 0.533 61 R N -0.009 120.397 120.500 -0.158 0.000 2.313 61 R HA 0.045 4.386 4.340 0.002 0.000 0.199 61 R C -0.337 175.771 176.300 -0.320 0.000 0.958 61 R CA -0.041 55.902 56.100 -0.262 0.000 1.047 61 R CB -0.153 29.927 30.300 -0.366 0.000 0.955 61 R HN -0.021 nan 8.270 nan 0.000 0.481 62 F N 2.774 122.689 119.950 -0.058 0.000 2.329 62 F HA 0.275 4.803 4.527 0.002 0.000 0.362 62 F C 0.236 175.978 175.800 -0.097 0.000 1.113 62 F CA -0.980 56.968 58.000 -0.086 0.000 1.212 62 F CB 0.781 39.755 39.000 -0.042 0.000 1.509 62 F HN 0.038 nan 8.300 nan 0.000 0.546 63 S N 0.495 116.222 115.700 0.044 0.000 2.707 63 S HA 0.870 5.341 4.470 0.002 0.000 0.276 63 S C 0.302 174.859 174.600 -0.071 0.000 1.179 63 S CA -0.608 57.580 58.200 -0.019 0.000 0.992 63 S CB 1.846 65.017 63.200 -0.048 0.000 1.030 63 S HN 0.664 nan 8.310 nan 0.000 0.554 64 G N 0.913 109.668 108.800 -0.074 0.000 2.919 64 G HA2 0.481 4.442 3.960 0.002 0.000 0.303 64 G HA3 0.481 4.442 3.960 0.002 0.000 0.303 64 G C -0.300 174.585 174.900 -0.026 0.000 1.611 64 G CA -0.600 44.443 45.100 -0.095 0.000 0.876 64 G HN 0.806 nan 8.290 nan 0.000 0.481 65 S N 0.184 115.867 115.700 -0.029 0.000 2.632 65 S HA 0.866 5.337 4.470 0.002 0.000 0.267 65 S C 0.205 174.841 174.600 0.059 0.000 1.193 65 S CA -0.452 57.753 58.200 0.008 0.000 1.003 65 S CB 2.085 65.280 63.200 -0.007 0.000 1.073 65 S HN 1.115 nan 8.310 nan 0.000 0.553 66 T N 0.083 114.674 114.554 0.060 0.000 4.374 66 T HA 0.341 4.692 4.350 0.002 0.000 0.374 66 T C -1.455 173.281 174.700 0.061 0.000 0.869 66 T CA -0.366 61.786 62.100 0.087 0.000 0.976 66 T CB 0.303 69.242 68.868 0.118 0.000 1.201 66 T HN 0.585 nan 8.240 nan 0.000 0.452 67 S N 2.845 118.577 115.700 0.054 0.000 2.501 67 S HA 0.779 5.250 4.470 0.002 0.000 0.301 67 S C 1.308 175.932 174.600 0.040 0.000 1.096 67 S CA 0.437 58.660 58.200 0.038 0.000 1.063 67 S CB 1.356 64.573 63.200 0.029 0.000 1.042 67 S HN 1.499 nan 8.310 nan 0.000 0.494 68 G N 2.680 111.497 108.800 0.030 0.000 2.699 68 G HA2 -0.377 3.584 3.960 0.002 0.000 0.347 68 G HA3 -0.377 3.584 3.960 0.002 0.000 0.347 68 G C 0.912 175.836 174.900 0.039 0.000 1.225 68 G CA 1.399 46.516 45.100 0.028 0.000 0.973 68 G HN 1.325 nan 8.290 nan 0.000 0.551 69 T N -2.267 112.314 114.554 0.046 0.000 3.251 69 T HA 0.556 4.907 4.350 0.002 0.000 0.259 69 T C 0.258 174.998 174.700 0.067 0.000 0.998 69 T CA 1.034 63.170 62.100 0.060 0.000 0.905 69 T CB 0.173 69.078 68.868 0.062 0.000 1.067 69 T HN 0.742 nan 8.240 nan 0.000 0.569 70 T N 2.087 116.684 114.554 0.072 0.000 3.078 70 T HA 0.686 5.037 4.350 0.002 0.000 0.328 70 T C -0.163 174.612 174.700 0.124 0.000 0.987 70 T CA -0.564 61.592 62.100 0.093 0.000 1.049 70 T CB 1.073 69.987 68.868 0.076 0.000 1.011 70 T HN 0.532 nan 8.240 nan 0.000 0.463 71 A N 2.984 125.914 122.820 0.183 0.000 2.286 71 A HA 0.846 5.167 4.320 0.002 0.000 0.286 71 A C 0.208 178.002 177.584 0.350 0.000 1.097 71 A CA -0.428 51.768 52.037 0.266 0.000 0.821 71 A CB 0.454 19.655 19.000 0.335 0.000 1.076 71 A HN 0.669 nan 8.150 nan 0.000 0.490 72 T N 1.234 115.929 114.554 0.234 0.000 2.952 72 T HA 0.464 4.815 4.350 0.002 0.000 0.305 72 T C -0.845 173.622 174.700 -0.388 0.000 1.064 72 T CA -0.369 61.724 62.100 -0.011 0.000 1.008 72 T CB 1.212 70.056 68.868 -0.040 0.000 1.078 72 T HN 0.709 nan 8.240 nan 0.000 0.459 73 L N 2.680 123.344 121.223 -0.932 0.000 2.325 73 L HA 0.757 5.098 4.340 0.002 0.000 0.279 73 L C -0.508 176.069 176.870 -0.490 0.000 1.054 73 L CA 0.301 54.536 54.840 -1.009 0.000 0.804 73 L CB 1.280 42.416 42.059 -1.539 0.000 1.200 73 L HN 0.739 nan 8.230 nan 0.000 0.436 74 T N 6.317 120.700 114.554 -0.285 0.000 2.906 74 T HA 0.491 4.842 4.350 0.002 0.000 0.302 74 T C -0.174 174.450 174.700 -0.127 0.000 1.002 74 T CA -0.126 61.865 62.100 -0.181 0.000 0.988 74 T CB 0.450 69.237 68.868 -0.135 0.000 0.972 74 T HN 0.447 nan 8.240 nan 0.000 0.447 75 I N 3.225 123.701 120.570 -0.156 0.000 2.282 75 I HA 0.225 4.396 4.170 0.002 0.000 0.290 75 I C 0.570 176.556 176.117 -0.217 0.000 1.090 75 I CA -0.665 60.492 61.300 -0.239 0.000 1.231 75 I CB 0.214 38.080 38.000 -0.223 0.000 1.434 75 I HN 0.541 nan 8.210 nan 0.000 0.487 76 S N 3.963 119.534 115.700 -0.216 0.000 2.564 76 S HA 0.331 4.802 4.470 0.002 0.000 0.278 76 S C 1.205 175.708 174.600 -0.162 0.000 1.333 76 S CA -0.228 57.878 58.200 -0.157 0.000 1.048 76 S CB 1.198 64.320 63.200 -0.130 0.000 0.900 76 S HN 1.029 nan 8.310 nan 0.000 0.505 77 G N 1.420 110.151 108.800 -0.115 0.000 2.393 77 G HA2 -0.009 3.952 3.960 0.002 0.000 0.299 77 G HA3 -0.009 3.952 3.960 0.002 0.000 0.299 77 G C 0.346 175.178 174.900 -0.113 0.000 0.990 77 G CA -0.155 44.887 45.100 -0.097 0.000 1.118 77 G HN 1.467 nan 8.290 nan 0.000 0.513 78 A N -0.610 122.143 122.820 -0.112 0.000 2.624 78 A HA 0.397 4.718 4.320 0.002 0.000 0.231 78 A C 0.642 178.186 177.584 -0.067 0.000 1.034 78 A CA 1.489 53.464 52.037 -0.103 0.000 0.754 78 A CB 0.292 19.255 19.000 -0.062 0.000 0.953 78 A HN 0.973 nan 8.150 nan 0.000 0.509 79 Q N 1.326 121.094 119.800 -0.053 0.000 2.378 79 Q HA 0.518 4.859 4.340 0.002 0.000 0.276 79 Q C -1.730 174.281 176.000 0.020 0.000 1.083 79 Q CA -1.483 54.307 55.803 -0.021 0.000 0.856 79 Q CB 1.658 30.378 28.738 -0.030 0.000 1.383 79 Q HN 0.431 nan 8.270 nan 0.000 0.458 80 P HA -0.184 nan 4.420 nan 0.000 0.212 80 P C -0.239 177.095 177.300 0.056 0.000 1.180 80 P CA 1.503 64.624 63.100 0.035 0.000 0.906 80 P CB 0.013 31.720 31.700 0.012 0.000 0.782 81 E N -0.240 119.990 120.200 0.050 0.000 2.494 81 E HA -0.143 4.208 4.350 0.002 0.000 0.209 81 E C 0.611 177.279 176.600 0.114 0.000 1.185 81 E CA 0.758 57.198 56.400 0.066 0.000 0.940 81 E CB -0.986 28.748 29.700 0.055 0.000 0.902 81 E HN 0.260 nan 8.360 nan 0.000 0.577 82 D N 0.641 121.124 120.400 0.139 0.000 2.407 82 D HA -0.028 4.613 4.640 0.002 0.000 0.208 82 D C -0.139 176.331 176.300 0.284 0.000 1.083 82 D CA 0.050 54.198 54.000 0.246 0.000 0.844 82 D CB 0.203 41.130 40.800 0.212 0.000 0.967 82 D HN 0.300 nan 8.370 nan 0.000 0.506 83 E N 1.130 121.439 120.200 0.181 0.000 1.985 83 E HA 0.365 4.716 4.350 0.002 0.000 0.268 83 E C -0.580 176.085 176.600 0.109 0.000 1.219 83 E CA -0.226 56.275 56.400 0.169 0.000 0.942 83 E CB 0.172 29.948 29.700 0.126 0.000 1.045 83 E HN 0.107 nan 8.360 nan 0.000 0.413 84 A N 3.159 126.037 122.820 0.096 0.000 2.594 84 A HA 0.743 5.064 4.320 0.002 0.000 0.307 84 A C -1.335 176.100 177.584 -0.249 0.000 1.203 84 A CA -0.202 51.776 52.037 -0.097 0.000 0.644 84 A CB 0.615 19.513 19.000 -0.170 0.000 1.349 84 A HN 0.572 nan 8.150 nan 0.000 0.510 85 A N -0.725 121.882 122.820 -0.354 0.000 2.327 85 A HA 0.681 5.002 4.320 0.002 0.000 0.283 85 A C -1.452 175.716 177.584 -0.693 0.000 1.127 85 A CA -0.009 51.795 52.037 -0.388 0.000 0.810 85 A CB -0.067 18.785 19.000 -0.247 0.000 1.066 85 A HN 0.884 nan 8.150 nan 0.000 0.492 86 Y N 0.521 120.728 120.300 -0.154 0.000 2.338 86 Y HA 0.492 5.043 4.550 0.002 0.000 0.333 86 Y C -1.128 174.768 175.900 -0.007 0.000 0.968 86 Y CA -0.199 57.933 58.100 0.054 0.000 1.123 86 Y CB 1.622 40.181 38.460 0.166 0.000 1.165 86 Y HN 0.599 nan 8.280 nan 0.000 0.452 87 Y N 2.098 122.632 120.300 0.390 0.000 2.341 87 Y HA 0.504 5.055 4.550 0.001 0.000 0.338 87 Y C 0.158 176.145 175.900 0.145 0.000 0.965 87 Y CA -1.408 56.843 58.100 0.251 0.000 1.108 87 Y CB 1.219 39.762 38.460 0.138 0.000 1.180 87 Y HN 0.711 nan 8.280 nan 0.000 0.458 88 c N 3.431 121.963 118.600 -0.114 0.000 2.401 88 c HA 0.843 5.413 4.570 0.002 0.000 0.365 88 c C -0.394 173.636 174.090 -0.099 0.000 1.250 88 c CA -0.933 54.949 56.329 -0.745 0.000 2.131 88 c CB 0.137 41.870 42.510 -1.294 0.000 2.445 88 c HN 0.808 nan 8.230 nan 0.000 0.550 89 L N 2.841 124.042 121.223 -0.037 0.000 2.354 89 L HA 0.886 5.227 4.340 0.002 0.000 0.269 89 L C -0.152 176.768 176.870 0.084 0.000 1.005 89 L CA 0.371 55.246 54.840 0.059 0.000 0.819 89 L CB 1.824 44.039 42.059 0.260 0.000 1.311 89 L HN 1.137 nan 8.230 nan 0.000 0.423 90 S N 1.094 116.814 115.700 0.032 0.000 2.683 90 S HA 0.860 5.331 4.470 0.002 0.000 0.269 90 S C -1.422 173.263 174.600 0.142 0.000 1.165 90 S CA -0.064 58.215 58.200 0.131 0.000 0.840 90 S CB 0.993 64.256 63.200 0.105 0.000 1.169 90 S HN 0.960 nan 8.310 nan 0.000 0.490 91 S N 0.604 116.421 115.700 0.194 0.000 2.726 91 S HA 0.948 5.419 4.470 0.002 0.000 0.308 91 S C -1.394 173.369 174.600 0.273 0.000 1.115 91 S CA -0.682 57.631 58.200 0.188 0.000 0.965 91 S CB 1.460 64.722 63.200 0.103 0.000 1.145 91 S HN 1.277 nan 8.310 nan 0.000 0.532 92 Y N -2.388 117.912 120.300 0.000 0.000 2.641 92 Y HA 0.668 5.219 4.550 0.001 0.000 0.333 92 Y C -0.264 175.567 175.900 -0.115 0.000 1.174 92 Y CA -0.261 57.760 58.100 -0.132 0.000 1.057 92 Y CB 0.473 38.768 38.460 -0.274 0.000 1.322 92 Y HN 1.612 nan 8.280 nan 0.000 0.457 93 G N 1.971 110.660 108.800 -0.185 0.000 2.796 93 G HA2 -0.176 3.785 3.960 0.002 0.000 0.571 93 G HA3 -0.176 3.785 3.960 0.002 0.000 0.571 93 G C -0.627 174.175 174.900 -0.163 0.000 1.370 93 G CA -0.131 44.839 45.100 -0.217 0.000 0.856 93 G HN 0.984 nan 8.290 nan 0.000 0.538 94 D N 1.156 121.479 120.400 -0.128 0.000 2.355 94 D HA 0.339 4.980 4.640 0.002 0.000 0.253 94 D C 0.479 176.719 176.300 -0.100 0.000 1.187 94 D CA 1.412 55.357 54.000 -0.092 0.000 0.900 94 D CB -0.088 40.671 40.800 -0.068 0.000 0.915 94 D HN 0.573 nan 8.370 nan 0.000 0.516 95 D N -1.319 118.867 120.400 -0.356 0.000 2.884 95 D HA 0.194 4.835 4.640 0.002 0.000 0.255 95 D C -1.029 175.202 176.300 -0.116 0.000 1.142 95 D CA -0.600 53.187 54.000 -0.355 0.000 0.726 95 D CB 1.256 41.575 40.800 -0.801 0.000 1.436 95 D HN -0.177 nan 8.370 nan 0.000 0.441 96 L N 1.058 122.262 121.223 -0.033 0.000 2.360 96 L HA 0.903 5.244 4.340 0.002 0.000 0.271 96 L C -0.507 176.369 176.870 0.011 0.000 1.057 96 L CA -1.006 53.818 54.840 -0.027 0.000 0.803 96 L CB 1.554 43.531 42.059 -0.135 0.000 1.207 96 L HN 0.265 nan 8.230 nan 0.000 0.445 97 V N 1.579 121.422 119.914 -0.118 0.000 3.077 97 V HA 0.525 4.646 4.120 0.002 0.000 0.299 97 V C -1.570 174.321 176.094 -0.338 0.000 1.276 97 V CA -0.420 61.805 62.300 -0.125 0.000 0.993 97 V CB 2.256 34.120 31.823 0.068 0.000 1.076 97 V HN 0.494 nan 8.190 nan 0.000 0.434 98 F N 2.924 122.880 119.950 0.009 0.000 2.541 98 F HA 0.892 5.420 4.527 0.002 0.000 0.331 98 F C 1.088 176.892 175.800 0.007 0.000 1.057 98 F CA 0.202 58.203 58.000 0.002 0.000 0.975 98 F CB 1.865 40.839 39.000 -0.044 0.000 1.246 98 F HN 0.717 nan 8.300 nan 0.000 0.484 99 G N -0.552 108.404 108.800 0.259 0.000 2.557 99 G HA2 0.255 4.216 3.960 0.002 0.000 0.292 99 G HA3 0.255 4.216 3.960 0.002 0.000 0.292 99 G C 0.289 175.319 174.900 0.216 0.000 1.237 99 G CA -0.471 44.714 45.100 0.142 0.000 0.978 99 G HN 0.566 nan 8.290 nan 0.000 0.498 100 S N -0.399 115.378 115.700 0.128 0.000 2.803 100 S HA 0.319 4.790 4.470 0.002 0.000 0.226 100 S C 1.309 175.969 174.600 0.099 0.000 0.962 100 S CA 0.918 59.191 58.200 0.122 0.000 0.968 100 S CB -1.254 61.984 63.200 0.063 0.000 0.786 100 S HN 1.696 nan 8.310 nan 0.000 0.527 101 G N 0.593 109.441 108.800 0.081 0.000 2.954 101 G HA2 -0.195 3.766 3.960 0.002 0.000 0.672 101 G HA3 -0.195 3.766 3.960 0.002 0.000 0.672 101 G C -0.438 174.368 174.900 -0.157 0.000 1.598 101 G CA -0.245 44.641 45.100 -0.357 0.000 1.063 101 G HN 0.389 nan 8.290 nan 0.000 0.584 102 T N 1.122 115.593 114.554 -0.138 0.000 2.893 102 T HA 0.550 4.901 4.350 0.002 0.000 0.293 102 T C -0.226 174.492 174.700 0.030 0.000 1.027 102 T CA -0.404 61.709 62.100 0.022 0.000 0.988 102 T CB 1.920 70.874 68.868 0.143 0.000 1.043 102 T HN 0.729 nan 8.240 nan 0.000 0.461 103 Q N 3.115 122.940 119.800 0.041 0.000 2.506 103 Q HA 0.484 4.825 4.340 0.002 0.000 0.242 103 Q C -0.853 175.206 176.000 0.098 0.000 1.060 103 Q CA -0.595 55.240 55.803 0.053 0.000 0.826 103 Q CB 0.041 28.791 28.738 0.021 0.000 1.169 103 Q HN 0.713 nan 8.270 nan 0.000 0.521 104 L N 1.886 123.210 121.223 0.169 0.000 2.350 104 L HA 0.699 5.040 4.340 0.002 0.000 0.275 104 L C -0.531 176.426 176.870 0.144 0.000 1.099 104 L CA -0.005 54.924 54.840 0.148 0.000 0.808 104 L CB 1.167 43.323 42.059 0.162 0.000 1.149 104 L HN 0.533 nan 8.230 nan 0.000 0.442 105 T N 3.181 117.806 114.554 0.118 0.000 2.675 105 T HA 0.686 5.037 4.350 0.002 0.000 0.241 105 T C -0.531 174.247 174.700 0.129 0.000 0.949 105 T CA -0.873 61.310 62.100 0.138 0.000 1.077 105 T CB 0.832 69.789 68.868 0.147 0.000 1.797 105 T HN 0.543 nan 8.240 nan 0.000 0.551 106 L N 0.119 121.427 121.223 0.141 0.000 2.482 106 L HA 0.550 4.891 4.340 0.002 0.000 0.263 106 L C 0.664 177.648 176.870 0.190 0.000 0.957 106 L CA -0.936 54.008 54.840 0.173 0.000 0.836 106 L CB 2.707 44.793 42.059 0.044 0.000 1.324 106 L HN 0.440 nan 8.230 nan 0.000 0.406 107 R N 1.349 122.052 120.500 0.339 0.000 2.064 107 R HA 0.453 4.794 4.340 0.002 0.000 0.210 107 R C 1.078 177.479 176.300 0.167 0.000 1.221 107 R CA 0.974 57.194 56.100 0.201 0.000 1.055 107 R CB 0.472 30.825 30.300 0.088 0.000 0.946 107 R HN 0.997 nan 8.270 nan 0.000 0.459 108 G N 0.309 109.258 108.800 0.250 0.000 3.288 108 G HA2 -0.137 3.824 3.960 0.002 0.000 0.195 108 G HA3 -0.137 3.824 3.960 0.002 0.000 0.195 108 G C -2.097 172.879 174.900 0.127 0.000 1.093 108 G CA -0.525 44.646 45.100 0.119 0.000 0.852 108 G HN 0.256 nan 8.290 nan 0.000 0.453 109 P HA 0.288 nan 4.420 nan 0.000 0.266 109 P C -0.547 176.860 177.300 0.178 0.000 1.419 109 P CA 0.343 63.509 63.100 0.110 0.000 1.112 109 P CB -0.073 31.656 31.700 0.049 0.000 1.438 110 K N 2.182 122.653 120.400 0.118 0.000 2.315 110 K HA 0.255 4.576 4.320 0.002 0.000 0.291 110 K C 0.582 177.230 176.600 0.081 0.000 1.074 110 K CA -0.293 56.062 56.287 0.115 0.000 0.936 110 K CB 0.244 32.785 32.500 0.070 0.000 1.049 110 K HN 0.371 nan 8.250 nan 0.000 0.471 111 S N 1.055 116.805 115.700 0.082 0.000 2.730 111 S HA 0.398 4.869 4.470 0.002 0.000 0.284 111 S C 0.208 174.724 174.600 -0.140 0.000 1.153 111 S CA -1.071 57.130 58.200 0.003 0.000 0.995 111 S CB 1.342 64.557 63.200 0.026 0.000 1.058 111 S HN 0.634 nan 8.310 nan 0.000 0.552 112 S N -0.464 115.144 115.700 -0.153 0.000 2.704 112 S HA 0.731 5.202 4.470 0.002 0.000 0.305 112 S C -3.203 171.284 174.600 -0.189 0.000 1.107 112 S CA -1.763 56.268 58.200 -0.281 0.000 0.993 112 S CB 0.648 63.756 63.200 -0.152 0.000 1.110 112 S HN 0.388 nan 8.310 nan 0.000 0.534 113 P HA 0.326 nan 4.420 nan 0.000 0.270 113 P C -0.963 176.266 177.300 -0.118 0.000 1.227 113 P CA -0.223 62.764 63.100 -0.187 0.000 0.788 113 P CB 0.202 31.773 31.700 -0.215 0.000 0.926 114 K N 0.662 120.991 120.400 -0.118 0.000 3.157 114 K HA 0.244 4.565 4.320 0.002 0.000 0.173 114 K C -1.079 175.449 176.600 -0.121 0.000 1.127 114 K CA -0.234 56.000 56.287 -0.087 0.000 0.849 114 K CB 0.289 32.771 32.500 -0.030 0.000 1.038 114 K HN 0.093 nan 8.250 nan 0.000 0.603 115 V N 0.575 120.392 119.914 -0.163 0.000 3.287 115 V HA 0.178 4.299 4.120 0.002 0.000 0.306 115 V C 0.412 176.369 176.094 -0.228 0.000 1.103 115 V CA 0.127 62.303 62.300 -0.206 0.000 1.159 115 V CB 1.392 33.076 31.823 -0.232 0.000 1.036 115 V HN 0.565 nan 8.190 nan 0.000 0.487 116 T N 1.564 115.934 114.554 -0.305 0.000 3.505 116 T HA 0.252 4.603 4.350 0.002 0.000 0.308 116 T C -0.527 173.770 174.700 -0.672 0.000 0.767 116 T CA -0.420 61.409 62.100 -0.451 0.000 1.194 116 T CB 0.658 69.278 68.868 -0.413 0.000 0.997 116 T HN 0.454 nan 8.240 nan 0.000 0.504 117 V N 1.912 121.481 119.914 -0.574 0.000 3.237 117 V HA 0.578 4.699 4.120 0.002 0.000 0.305 117 V C -0.304 175.394 176.094 -0.659 0.000 1.096 117 V CA -0.252 61.745 62.300 -0.505 0.000 1.130 117 V CB 0.248 31.869 31.823 -0.337 0.000 1.048 117 V HN 0.650 nan 8.190 nan 0.000 0.484 118 F N 2.108 121.992 119.950 -0.110 0.000 2.730 118 F HA 0.478 5.006 4.527 0.002 0.000 0.335 118 F C -2.368 173.350 175.800 -0.137 0.000 1.212 118 F CA -2.364 55.574 58.000 -0.102 0.000 1.016 118 F CB 1.939 40.877 39.000 -0.103 0.000 1.290 118 F HN 0.326 nan 8.300 nan 0.000 0.495 119 P HA 0.218 nan 4.420 nan 0.000 0.271 119 P C -2.638 174.505 177.300 -0.261 0.000 1.218 119 P CA -1.214 61.756 63.100 -0.216 0.000 0.780 119 P CB 0.214 31.860 31.700 -0.089 0.000 0.901 120 P HA -0.041 nan 4.420 nan 0.000 0.264 120 P C 0.455 177.662 177.300 -0.155 0.000 1.179 120 P CA 0.382 63.262 63.100 -0.367 0.000 0.763 120 P CB 0.132 31.471 31.700 -0.602 0.000 0.806 121 S N 3.972 119.619 115.700 -0.089 0.000 2.585 121 S HA 0.181 4.652 4.470 0.002 0.000 0.273 121 S C -1.537 173.074 174.600 0.018 0.000 1.339 121 S CA -0.819 57.361 58.200 -0.033 0.000 1.028 121 S CB 0.149 63.324 63.200 -0.041 0.000 0.906 121 S HN 0.208 nan 8.310 nan 0.000 0.528 122 P HA -0.129 nan 4.420 nan 0.000 0.214 122 P C 1.419 178.749 177.300 0.050 0.000 1.163 122 P CA 1.310 64.449 63.100 0.064 0.000 0.883 122 P CB -0.072 31.659 31.700 0.051 0.000 0.788 123 E N 0.095 120.312 120.200 0.028 0.000 2.153 123 E HA -0.202 4.149 4.350 0.002 0.000 0.194 123 E C 1.879 178.492 176.600 0.022 0.000 0.988 123 E CA 0.947 57.360 56.400 0.022 0.000 0.811 123 E CB -1.005 28.701 29.700 0.010 0.000 0.746 123 E HN 0.359 nan 8.360 nan 0.000 0.466 124 E N 0.969 121.178 120.200 0.015 0.000 2.077 124 E HA -0.120 4.231 4.350 0.002 0.000 0.193 124 E C 2.351 178.971 176.600 0.033 0.000 0.989 124 E CA 0.871 57.277 56.400 0.009 0.000 0.800 124 E CB -0.056 29.632 29.700 -0.019 0.000 0.746 124 E HN 0.307 nan 8.360 nan 0.000 0.452 125 L N 0.114 121.375 121.223 0.063 0.000 2.201 125 L HA -0.090 4.251 4.340 0.002 0.000 0.212 125 L C 2.688 179.607 176.870 0.081 0.000 1.105 125 L CA 0.666 55.572 54.840 0.111 0.000 0.775 125 L CB -0.459 41.712 42.059 0.186 0.000 0.913 125 L HN -0.035 nan 8.230 nan 0.000 0.440 126 R N 0.495 121.031 120.500 0.060 0.000 2.096 126 R HA -0.183 4.158 4.340 0.002 0.000 0.240 126 R C 2.201 178.524 176.300 0.038 0.000 1.139 126 R CA 2.198 58.325 56.100 0.045 0.000 0.952 126 R CB -0.706 29.614 30.300 0.033 0.000 0.854 126 R HN 0.540 nan 8.270 nan 0.000 0.436 127 T N -1.673 112.901 114.554 0.034 0.000 3.215 127 T HA -0.026 4.325 4.350 0.002 0.000 0.254 127 T C 0.461 175.182 174.700 0.036 0.000 1.149 127 T CA 0.424 62.541 62.100 0.028 0.000 1.042 127 T CB -0.277 68.603 68.868 0.020 0.000 0.966 127 T HN 0.259 nan 8.240 nan 0.000 0.534 128 N N 0.879 119.610 118.700 0.051 0.000 2.754 128 N HA -0.123 4.618 4.740 0.002 0.000 0.248 128 N C -1.284 174.266 175.510 0.067 0.000 1.093 128 N CA 0.628 53.717 53.050 0.065 0.000 0.699 128 N CB -0.835 37.682 38.487 0.049 0.000 1.016 128 N HN 0.482 nan 8.380 nan 0.000 0.552 129 K N -0.174 120.263 120.400 0.061 0.000 2.378 129 K HA 0.756 5.076 4.320 0.002 0.000 0.252 129 K C -0.644 175.971 176.600 0.026 0.000 0.931 129 K CA -0.515 55.797 56.287 0.042 0.000 0.794 129 K CB 1.801 34.313 32.500 0.019 0.000 1.181 129 K HN 0.149 nan 8.250 nan 0.000 0.425 130 A N 2.077 124.901 122.820 0.007 0.000 2.664 130 A HA 0.380 4.700 4.320 0.002 0.000 0.338 130 A C -0.459 177.040 177.584 -0.142 0.000 1.280 130 A CA -0.642 51.332 52.037 -0.105 0.000 0.809 130 A CB -0.155 18.817 19.000 -0.047 0.000 1.114 130 A HN 0.533 nan 8.150 nan 0.000 0.479 131 T N 1.705 116.182 114.554 -0.127 0.000 2.811 131 T HA 0.501 4.852 4.350 0.002 0.000 0.309 131 T C -0.265 174.375 174.700 -0.100 0.000 1.005 131 T CA -0.316 61.734 62.100 -0.082 0.000 0.955 131 T CB 0.206 69.078 68.868 0.007 0.000 0.970 131 T HN 0.246 nan 8.240 nan 0.000 0.496 132 L N 4.127 125.283 121.223 -0.111 0.000 2.278 132 L HA 0.341 4.682 4.340 0.002 0.000 0.287 132 L C 0.196 177.225 176.870 0.264 0.000 1.072 132 L CA -0.462 54.405 54.840 0.045 0.000 0.819 132 L CB 0.846 43.012 42.059 0.179 0.000 1.176 132 L HN 0.533 nan 8.230 nan 0.000 0.435 133 V N 0.797 120.789 119.914 0.129 0.000 2.348 133 V HA 0.334 4.455 4.120 0.002 0.000 0.270 133 V C 0.102 176.215 176.094 0.031 0.000 1.037 133 V CA -0.735 61.560 62.300 -0.008 0.000 0.872 133 V CB 1.051 32.783 31.823 -0.151 0.000 1.002 133 V HN 0.907 nan 8.190 nan 0.000 0.464 134 c N 7.871 126.458 118.600 -0.022 0.000 2.271 134 c HA 0.737 5.308 4.570 0.002 0.000 0.323 134 c C -0.083 173.891 174.090 -0.193 0.000 1.245 134 c CA -0.520 55.637 56.329 -0.287 0.000 1.548 134 c CB -0.927 41.127 42.510 -0.759 0.000 2.214 134 c HN 0.938 nan 8.230 nan 0.000 0.477 135 L N 4.987 126.099 121.223 -0.185 0.000 2.416 135 L HA 0.858 5.199 4.340 0.002 0.000 0.263 135 L C -0.050 176.732 176.870 -0.146 0.000 1.065 135 L CA -0.780 53.997 54.840 -0.105 0.000 0.798 135 L CB 1.336 43.373 42.059 -0.036 0.000 1.267 135 L HN 0.480 nan 8.230 nan 0.000 0.467 136 V N 1.148 121.004 119.914 -0.095 0.000 2.737 136 V HA 0.439 4.560 4.120 0.002 0.000 0.298 136 V C -1.184 174.891 176.094 -0.032 0.000 1.163 136 V CA -0.369 61.838 62.300 -0.155 0.000 0.925 136 V CB 1.738 33.380 31.823 -0.302 0.000 1.037 136 V HN 0.842 nan 8.190 nan 0.000 0.433 137 N N 3.030 121.743 118.700 0.023 0.000 2.815 137 N HA 0.457 5.198 4.740 0.002 0.000 0.315 137 N C -1.040 174.648 175.510 0.298 0.000 1.320 137 N CA -0.205 52.960 53.050 0.191 0.000 0.846 137 N CB 1.252 39.804 38.487 0.109 0.000 1.344 137 N HN 0.878 nan 8.380 nan 0.000 0.593 138 D N 0.478 121.044 120.400 0.275 0.000 3.061 138 D HA -0.193 4.448 4.640 0.002 0.000 0.203 138 D C -1.042 175.428 176.300 0.283 0.000 1.245 138 D CA 0.926 55.048 54.000 0.203 0.000 0.812 138 D CB -1.450 39.405 40.800 0.092 0.000 0.857 138 D HN 0.330 nan 8.370 nan 0.000 0.387 139 F N -0.477 119.502 119.950 0.049 0.000 2.619 139 F HA 0.749 5.277 4.527 0.002 0.000 0.308 139 F C -1.620 174.259 175.800 0.131 0.000 1.097 139 F CA -1.642 56.370 58.000 0.021 0.000 0.953 139 F CB 1.367 40.370 39.000 0.006 0.000 1.287 139 F HN -0.052 nan 8.300 nan 0.000 0.446 140 Y N 4.143 124.412 120.300 -0.052 0.000 2.442 140 Y HA 0.599 5.149 4.550 0.001 0.000 0.330 140 Y C -2.778 173.183 175.900 0.102 0.000 1.100 140 Y CA -2.246 55.699 58.100 -0.258 0.000 1.034 140 Y CB 2.932 41.212 38.460 -0.299 0.000 1.285 140 Y HN 0.446 nan 8.280 nan 0.000 0.440 141 P HA 0.236 nan 4.420 nan 0.000 0.188 141 P C 0.286 177.415 177.300 -0.285 0.000 1.011 141 P CA 0.812 63.473 63.100 -0.732 0.000 0.951 141 P CB 0.251 31.303 31.700 -1.080 0.000 0.753 142 G N 1.770 110.425 108.800 -0.242 0.000 2.472 142 G HA2 0.019 3.980 3.960 0.002 0.000 0.232 142 G HA3 0.019 3.980 3.960 0.002 0.000 0.232 142 G C 0.210 175.162 174.900 0.086 0.000 1.029 142 G CA 0.273 45.311 45.100 -0.103 0.000 0.882 142 G HN 0.380 nan 8.290 nan 0.000 0.455 143 S N 0.732 116.527 115.700 0.157 0.000 2.549 143 S HA 0.525 4.995 4.470 0.002 0.000 0.279 143 S C 0.435 175.138 174.600 0.170 0.000 1.321 143 S CA -0.111 58.250 58.200 0.268 0.000 1.054 143 S CB 1.789 65.106 63.200 0.194 0.000 0.899 143 S HN 1.422 nan 8.310 nan 0.000 0.497 144 A N 2.515 125.447 122.820 0.186 0.000 2.256 144 A HA 0.553 4.874 4.320 0.002 0.000 0.317 144 A C 0.562 178.162 177.584 0.028 0.000 1.318 144 A CA -0.706 51.361 52.037 0.050 0.000 0.894 144 A CB 0.087 19.062 19.000 -0.042 0.000 1.165 144 A HN 0.894 nan 8.150 nan 0.000 0.525 145 T N 2.369 116.941 114.554 0.030 0.000 2.771 145 T HA 0.301 4.652 4.350 0.002 0.000 0.277 145 T C 0.161 174.873 174.700 0.021 0.000 0.919 145 T CA -0.148 61.976 62.100 0.039 0.000 1.163 145 T CB -1.386 67.506 68.868 0.041 0.000 0.876 145 T HN 1.085 nan 8.240 nan 0.000 0.545 146 V N 4.180 124.108 119.914 0.023 0.000 2.381 146 V HA 0.351 4.472 4.120 0.002 0.000 0.257 146 V C 0.634 176.773 176.094 0.073 0.000 1.057 146 V CA -0.671 61.621 62.300 -0.014 0.000 1.013 146 V CB -0.487 31.308 31.823 -0.045 0.000 1.069 146 V HN 0.852 nan 8.190 nan 0.000 0.484 147 T N 5.369 119.954 114.554 0.052 0.000 2.758 147 T HA 0.466 4.817 4.350 0.002 0.000 0.285 147 T C -0.332 174.463 174.700 0.157 0.000 0.981 147 T CA -0.185 62.010 62.100 0.158 0.000 0.965 147 T CB 0.598 69.527 68.868 0.103 0.000 0.927 147 T HN 0.693 nan 8.240 nan 0.000 0.448 148 W N 2.548 123.846 121.300 -0.002 0.000 2.183 148 W HA 0.597 5.258 4.660 0.002 0.000 0.348 148 W C 0.634 177.156 176.519 0.006 0.000 1.257 148 W CA -0.741 56.600 57.345 -0.007 0.000 1.324 148 W CB 0.389 29.841 29.460 -0.013 0.000 1.144 148 W HN 0.348 nan 8.180 nan 0.000 0.622 149 K N 0.791 121.340 120.400 0.249 0.000 2.527 149 K HA 0.701 5.022 4.320 0.002 0.000 0.260 149 K C -1.319 175.380 176.600 0.165 0.000 0.937 149 K CA -1.108 55.276 56.287 0.162 0.000 0.826 149 K CB 2.313 34.873 32.500 0.099 0.000 1.359 149 K HN 0.417 nan 8.250 nan 0.000 0.434 150 A N 2.465 125.382 122.820 0.161 0.000 2.328 150 A HA 0.376 4.697 4.320 0.002 0.000 0.318 150 A C 0.162 177.835 177.584 0.149 0.000 1.347 150 A CA -0.134 52.024 52.037 0.202 0.000 0.842 150 A CB -0.109 19.066 19.000 0.293 0.000 1.148 150 A HN 0.944 nan 8.150 nan 0.000 0.499 151 N N 1.715 120.494 118.700 0.131 0.000 2.776 151 N HA -0.169 4.572 4.740 0.002 0.000 0.250 151 N C 0.839 176.389 175.510 0.065 0.000 1.112 151 N CA 2.291 55.394 53.050 0.088 0.000 0.733 151 N CB -1.231 37.302 38.487 0.076 0.000 1.097 151 N HN 2.329 nan 8.380 nan 0.000 0.558 152 G N -2.581 106.259 108.800 0.067 0.000 2.141 152 G HA2 0.173 4.133 3.960 0.002 0.000 0.231 152 G HA3 0.173 4.133 3.960 0.002 0.000 0.231 152 G C 0.063 174.995 174.900 0.053 0.000 0.984 152 G CA 0.525 45.655 45.100 0.050 0.000 0.660 152 G HN 1.556 nan 8.290 nan 0.000 0.525 153 A N 0.547 123.408 122.820 0.068 0.000 2.363 153 A HA 0.795 5.116 4.320 0.002 0.000 0.296 153 A C 0.563 178.196 177.584 0.082 0.000 1.237 153 A CA 0.563 52.639 52.037 0.065 0.000 0.773 153 A CB 0.777 19.812 19.000 0.059 0.000 1.153 153 A HN 0.927 nan 8.150 nan 0.000 0.473 154 T N 1.937 116.537 114.554 0.076 0.000 2.856 154 T HA 0.045 4.396 4.350 0.002 0.000 0.327 154 T C 0.303 175.061 174.700 0.097 0.000 1.061 154 T CA 1.203 63.358 62.100 0.091 0.000 1.131 154 T CB -0.252 68.660 68.868 0.073 0.000 1.083 154 T HN 0.434 nan 8.240 nan 0.000 0.518 155 I N 2.356 122.994 120.570 0.113 0.000 2.433 155 I HA 0.348 4.519 4.170 0.002 0.000 0.292 155 I C 0.566 176.710 176.117 0.045 0.000 1.001 155 I CA -0.448 60.901 61.300 0.081 0.000 1.119 155 I CB 1.671 39.717 38.000 0.076 0.000 1.289 155 I HN 0.677 nan 8.210 nan 0.000 0.438 156 N N 4.444 123.158 118.700 0.023 0.000 2.517 156 N HA 0.242 4.983 4.740 0.002 0.000 0.285 156 N C -1.564 173.939 175.510 -0.012 0.000 1.528 156 N CA -0.384 52.671 53.050 0.009 0.000 0.892 156 N CB 0.669 39.169 38.487 0.021 0.000 1.356 156 N HN 0.616 nan 8.380 nan 0.000 0.495 157 D N -0.824 119.554 120.400 -0.037 0.000 2.890 157 D HA 0.376 5.017 4.640 0.002 0.000 0.233 157 D C 0.630 176.884 176.300 -0.078 0.000 1.306 157 D CA -0.393 53.583 54.000 -0.041 0.000 0.929 157 D CB 1.703 42.494 40.800 -0.015 0.000 1.512 157 D HN 0.082 nan 8.370 nan 0.000 0.568 158 G N 0.547 109.302 108.800 -0.076 0.000 2.141 158 G HA2 -0.213 3.748 3.960 0.002 0.000 0.242 158 G HA3 -0.213 3.748 3.960 0.002 0.000 0.242 158 G C 0.152 174.965 174.900 -0.145 0.000 0.982 158 G CA 0.129 45.172 45.100 -0.096 0.000 0.662 158 G HN 0.583 nan 8.290 nan 0.000 0.527 159 V N -0.075 119.748 119.914 -0.152 0.000 2.997 159 V HA 0.884 5.005 4.120 0.002 0.000 0.311 159 V C -0.406 175.645 176.094 -0.070 0.000 1.066 159 V CA -0.446 61.746 62.300 -0.180 0.000 1.039 159 V CB 1.759 33.455 31.823 -0.213 0.000 1.081 159 V HN 0.220 nan 8.190 nan 0.000 0.467 160 K N 2.798 123.192 120.400 -0.009 0.000 2.575 160 K HA 0.402 4.722 4.320 0.002 0.000 0.255 160 K C -0.833 175.840 176.600 0.122 0.000 0.953 160 K CA -0.364 55.936 56.287 0.021 0.000 0.840 160 K CB 1.682 34.146 32.500 -0.060 0.000 1.303 160 K HN 1.010 nan 8.250 nan 0.000 0.438 161 T N -1.326 113.299 114.554 0.119 0.000 2.887 161 T HA 0.833 5.184 4.350 0.002 0.000 0.292 161 T C 0.018 174.789 174.700 0.119 0.000 1.087 161 T CA -0.374 61.827 62.100 0.169 0.000 1.009 161 T CB 2.024 71.004 68.868 0.185 0.000 1.203 161 T HN 0.528 nan 8.240 nan 0.000 0.518 162 T N -0.906 113.729 114.554 0.135 0.000 2.669 162 T HA 0.776 5.127 4.350 0.002 0.000 0.283 162 T C -0.760 174.015 174.700 0.124 0.000 1.019 162 T CA -0.874 61.290 62.100 0.107 0.000 1.039 162 T CB 1.544 70.470 68.868 0.097 0.000 1.374 162 T HN 0.670 nan 8.240 nan 0.000 0.523 163 K N 1.670 122.136 120.400 0.110 0.000 3.413 163 K HA 0.363 4.684 4.320 0.002 0.000 0.180 163 K C -2.680 173.967 176.600 0.079 0.000 1.038 163 K CA -1.588 54.785 56.287 0.143 0.000 0.864 163 K CB -0.115 32.474 32.500 0.148 0.000 0.739 163 K HN 0.493 nan 8.250 nan 0.000 0.477 164 P HA 0.123 nan 4.420 nan 0.000 0.272 164 P C -0.694 176.505 177.300 -0.167 0.000 1.248 164 P CA -0.219 62.860 63.100 -0.036 0.000 0.799 164 P CB 0.914 32.619 31.700 0.009 0.000 0.997 165 S N -0.938 114.590 115.700 -0.287 0.000 2.653 165 S HA 0.433 4.904 4.470 0.002 0.000 0.268 165 S C -0.664 173.760 174.600 -0.294 0.000 1.153 165 S CA -0.742 57.121 58.200 -0.563 0.000 1.036 165 S CB 0.986 63.359 63.200 -1.377 0.000 1.103 165 S HN 0.640 nan 8.310 nan 0.000 0.466 166 K N 2.187 122.497 120.400 -0.150 0.000 1.785 166 K HA 0.403 4.723 4.320 0.002 0.000 0.302 166 K C -0.280 176.305 176.600 -0.024 0.000 0.913 166 K CA -0.324 55.922 56.287 -0.068 0.000 0.566 166 K CB 0.417 32.896 32.500 -0.036 0.000 3.296 166 K HN 0.735 nan 8.250 nan 0.000 1.168 171 Q N 1.224 120.980 119.800 -0.073 0.000 2.449 171 Q HA -0.181 4.160 4.340 0.002 0.000 0.351 171 Q C -1.077 174.840 176.000 -0.138 0.000 1.456 171 Q CA 1.295 56.986 55.803 -0.187 0.000 0.951 171 Q CB -1.305 27.310 28.738 -0.205 0.000 1.153 171 Q HN 0.831 nan 8.270 nan 0.000 0.341 172 N N 2.031 120.716 118.700 -0.025 0.000 4.296 172 N HA 0.091 4.832 4.740 0.002 0.000 0.183 172 N C -1.778 173.829 175.510 0.161 0.000 1.159 172 N CA -0.447 52.620 53.050 0.028 0.000 0.980 172 N CB 0.542 39.041 38.487 0.020 0.000 1.621 172 N HN 0.197 nan 8.380 nan 0.000 0.861 173 Y N 2.471 122.584 120.300 -0.311 0.000 2.354 173 Y HA 0.601 5.152 4.550 0.002 0.000 0.322 173 Y C 0.964 176.858 175.900 -0.010 0.000 1.253 173 Y CA -0.210 57.639 58.100 -0.418 0.000 1.272 173 Y CB 1.022 38.834 38.460 -1.081 0.000 1.255 173 Y HN 0.398 nan 8.280 nan 0.000 0.500 174 M N -0.173 119.658 119.600 0.386 0.000 2.813 174 M HA 0.785 5.266 4.480 0.002 0.000 0.270 174 M C -1.206 175.344 176.300 0.416 0.000 1.267 174 M CA -0.821 54.794 55.300 0.526 0.000 0.822 174 M CB 2.539 35.286 32.600 0.245 0.000 1.671 174 M HN 0.413 nan 8.290 nan 0.000 0.468 175 T N 0.310 115.018 114.554 0.258 0.000 2.802 175 T HA 0.595 4.946 4.350 0.002 0.000 0.311 175 T C -1.496 173.282 174.700 0.131 0.000 1.405 175 T CA -0.709 61.499 62.100 0.179 0.000 1.016 175 T CB 1.944 70.893 68.868 0.136 0.000 1.352 175 T HN 0.790 nan 8.240 nan 0.000 0.498 176 S N 0.938 116.737 115.700 0.166 0.000 2.317 176 S HA 0.327 4.798 4.470 0.002 0.000 0.144 176 S C -0.181 174.600 174.600 0.301 0.000 1.660 176 S CA -0.643 57.668 58.200 0.186 0.000 1.273 176 S CB 0.955 64.326 63.200 0.286 0.000 1.330 176 S HN 0.566 nan 8.310 nan 0.000 0.395 177 S N 2.516 118.354 115.700 0.230 0.000 2.437 177 S HA 0.358 4.829 4.470 0.002 0.000 0.304 177 S C -0.117 174.828 174.600 0.574 0.000 1.167 177 S CA -0.149 58.282 58.200 0.385 0.000 1.106 177 S CB -0.407 62.987 63.200 0.324 0.000 1.099 177 S HN 0.469 nan 8.310 nan 0.000 0.524 178 Y N 3.513 123.986 120.300 0.287 0.000 2.262 178 Y HA 0.607 5.157 4.550 0.001 0.000 0.368 178 Y C 0.499 176.305 175.900 -0.156 0.000 1.352 178 Y CA -0.903 57.308 58.100 0.185 0.000 1.760 178 Y CB 0.460 38.943 38.460 0.037 0.000 1.627 178 Y HN 0.611 nan 8.280 nan 0.000 0.606 179 L N 0.111 121.202 121.223 -0.220 0.000 3.688 179 L HA 0.236 4.577 4.340 0.002 0.000 0.258 179 L C -1.281 175.358 176.870 -0.385 0.000 0.993 179 L CA -0.055 54.360 54.840 -0.707 0.000 1.283 179 L CB 0.509 41.342 42.059 -2.043 0.000 1.960 179 L HN 0.546 nan 8.230 nan 0.000 0.652 180 S N 3.785 119.349 115.700 -0.228 0.000 2.634 180 S HA 0.890 5.361 4.470 0.002 0.000 0.261 180 S C -0.610 173.911 174.600 -0.131 0.000 1.271 180 S CA -0.519 57.603 58.200 -0.130 0.000 0.985 180 S CB 1.663 64.817 63.200 -0.077 0.000 0.968 180 S HN 0.611 nan 8.310 nan 0.000 0.568 181 L N 0.677 121.867 121.223 -0.056 0.000 2.781 181 L HA 0.257 4.598 4.340 0.002 0.000 0.256 181 L C -0.316 176.595 176.870 0.068 0.000 0.930 181 L CA -0.373 54.473 54.840 0.010 0.000 0.967 181 L CB 1.835 43.904 42.059 0.016 0.000 1.551 181 L HN 0.851 nan 8.230 nan 0.000 0.445 182 T N 1.527 116.138 114.554 0.095 0.000 2.871 182 T HA 0.303 4.654 4.350 0.002 0.000 0.296 182 T C 1.373 176.169 174.700 0.160 0.000 0.998 182 T CA 0.363 62.523 62.100 0.100 0.000 1.162 182 T CB 1.302 70.221 68.868 0.084 0.000 0.947 182 T HN 0.858 nan 8.240 nan 0.000 0.536 183 A N 3.685 126.594 122.820 0.149 0.000 1.958 183 A HA -0.124 4.197 4.320 0.002 0.000 0.221 183 A C 1.859 179.564 177.584 0.201 0.000 1.178 183 A CA 1.808 53.976 52.037 0.218 0.000 0.642 183 A CB -0.600 18.492 19.000 0.154 0.000 0.816 183 A HN 0.883 nan 8.150 nan 0.000 0.453 184 D N -1.619 118.853 120.400 0.121 0.000 2.352 184 D HA 0.111 4.752 4.640 0.002 0.000 0.236 184 D C 1.428 177.772 176.300 0.074 0.000 1.148 184 D CA 0.384 54.426 54.000 0.070 0.000 0.844 184 D CB 0.417 41.241 40.800 0.040 0.000 0.933 184 D HN 0.747 nan 8.370 nan 0.000 0.507 185 Q N -1.003 118.891 119.800 0.156 0.000 2.511 185 Q HA 0.036 4.376 4.340 0.002 0.000 0.236 185 Q C 1.773 178.019 176.000 0.409 0.000 0.893 185 Q CA -0.188 55.735 55.803 0.200 0.000 0.947 185 Q CB 0.317 29.197 28.738 0.237 0.000 1.110 185 Q HN 0.394 nan 8.270 nan 0.000 0.591 186 W N 1.649 123.088 121.300 0.232 0.000 2.441 186 W HA -0.034 4.626 4.660 0.000 0.000 0.302 186 W C 0.887 177.498 176.519 0.153 0.000 1.191 186 W CA 0.837 58.305 57.345 0.206 0.000 1.327 186 W CB -0.021 29.490 29.460 0.084 0.000 1.128 186 W HN -0.028 nan 8.180 nan 0.000 0.522 187 K N 0.778 120.938 120.400 -0.400 0.000 2.152 187 K HA -0.115 4.206 4.320 0.002 0.000 0.206 187 K C 1.647 178.053 176.600 -0.323 0.000 1.048 187 K CA 1.684 57.627 56.287 -0.574 0.000 0.933 187 K CB -0.276 32.084 32.500 -0.234 0.000 0.721 187 K HN -0.108 nan 8.250 nan 0.000 0.447 188 S N -0.285 115.332 115.700 -0.140 0.000 2.537 188 S HA 0.136 4.607 4.470 0.002 0.000 0.246 188 S C -0.728 173.817 174.600 -0.092 0.000 1.036 188 S CA -0.362 57.775 58.200 -0.105 0.000 1.041 188 S CB -0.012 63.141 63.200 -0.079 0.000 0.799 188 S HN 0.250 nan 8.310 nan 0.000 0.456 189 H N 0.212 119.238 119.070 -0.073 0.000 2.630 189 H HA 0.485 5.042 4.556 0.001 0.000 0.343 189 H C 1.134 176.457 175.328 -0.008 0.000 1.232 189 H CA -0.503 55.556 56.048 0.018 0.000 1.294 189 H CB 0.955 30.803 29.762 0.145 0.000 1.746 189 H HN 0.023 nan 8.280 nan 0.000 0.593 190 N N -0.107 118.734 118.700 0.235 0.000 2.663 190 N HA 0.095 4.836 4.740 0.002 0.000 0.250 190 N C -0.251 175.349 175.510 0.152 0.000 1.043 190 N CA 0.287 53.415 53.050 0.129 0.000 0.929 190 N CB 0.832 39.361 38.487 0.070 0.000 1.665 190 N HN 0.393 nan 8.380 nan 0.000 0.484 191 R N 1.617 122.231 120.500 0.189 0.000 2.651 191 R HA 0.337 4.678 4.340 0.002 0.000 0.282 191 R C -1.034 175.357 176.300 0.152 0.000 1.565 191 R CA -0.232 55.954 56.100 0.144 0.000 1.661 191 R CB 1.213 31.573 30.300 0.101 0.000 1.189 191 R HN -0.113 nan 8.270 nan 0.000 0.621 192 V N 1.377 121.389 119.914 0.163 0.000 2.458 192 V HA 0.052 4.173 4.120 0.002 0.000 0.287 192 V C 0.617 176.775 176.094 0.107 0.000 1.009 192 V CA 0.527 62.916 62.300 0.149 0.000 1.091 192 V CB 0.985 32.916 31.823 0.180 0.000 0.960 192 V HN 0.444 nan 8.190 nan 0.000 0.476 193 S N 2.813 118.578 115.700 0.109 0.000 2.726 193 S HA 0.649 5.120 4.470 0.002 0.000 0.308 193 S C -0.472 174.003 174.600 -0.210 0.000 1.115 193 S CA -0.468 57.716 58.200 -0.027 0.000 0.965 193 S CB 1.715 64.918 63.200 0.005 0.000 1.145 193 S HN 0.889 nan 8.310 nan 0.000 0.532 194 c N 3.658 122.037 118.600 -0.369 0.000 3.253 194 c HA 0.329 4.900 4.570 0.002 0.000 0.230 194 c C -1.091 172.778 174.090 -0.369 0.000 1.124 194 c CA -0.682 55.254 56.329 -0.656 0.000 1.143 194 c CB -0.717 41.158 42.510 -1.059 0.000 1.794 194 c HN 0.803 nan 8.230 nan 0.000 0.617 195 Q N 2.259 121.937 119.800 -0.204 0.000 2.244 195 Q HA 0.229 4.570 4.340 0.002 0.000 0.278 195 Q C 0.081 176.007 176.000 -0.124 0.000 1.093 195 Q CA 0.322 56.048 55.803 -0.127 0.000 0.916 195 Q CB 0.950 29.654 28.738 -0.057 0.000 1.159 195 Q HN 0.548 nan 8.270 nan 0.000 0.384 196 V N 3.197 123.032 119.914 -0.132 0.000 2.539 196 V HA 0.377 4.498 4.120 0.002 0.000 0.292 196 V C 0.475 176.530 176.094 -0.065 0.000 1.045 196 V CA -0.471 61.756 62.300 -0.120 0.000 0.945 196 V CB 1.802 33.520 31.823 -0.174 0.000 0.993 196 V HN 0.908 nan 8.190 nan 0.000 0.464 197 T N 0.762 115.294 114.554 -0.037 0.000 3.155 197 T HA 0.298 4.649 4.350 0.002 0.000 0.384 197 T C -0.333 174.385 174.700 0.029 0.000 1.351 197 T CA -0.500 61.599 62.100 -0.001 0.000 1.198 197 T CB -0.085 68.782 68.868 -0.001 0.000 1.106 197 T HN 0.749 nan 8.240 nan 0.000 0.564 198 H N 2.853 121.900 119.070 -0.039 0.000 2.764 198 H HA 0.194 4.751 4.556 0.001 0.000 0.341 198 H C 0.463 175.808 175.328 0.030 0.000 1.072 198 H CA -0.022 56.032 56.048 0.009 0.000 1.444 198 H CB 1.025 30.795 29.762 0.014 0.000 1.458 198 H HN 0.883 nan 8.280 nan 0.000 0.572 199 E N 3.735 123.570 120.200 -0.608 0.000 2.436 199 E HA 0.281 4.632 4.350 0.002 0.000 0.262 199 E C 0.349 176.729 176.600 -0.367 0.000 1.063 199 E CA 0.553 56.697 56.400 -0.428 0.000 0.944 199 E CB 0.228 29.707 29.700 -0.368 0.000 0.950 199 E HN 0.942 nan 8.360 nan 0.000 0.444 204 T N -0.617 113.947 114.554 0.017 0.000 3.541 204 T HA 0.067 4.418 4.350 0.002 0.000 0.255 204 T C 1.056 175.764 174.700 0.014 0.000 1.158 204 T CA -0.097 62.009 62.100 0.010 0.000 1.000 204 T CB -0.709 68.162 68.868 0.005 0.000 1.008 204 T HN 0.273 nan 8.240 nan 0.000 0.568 205 V N 2.943 122.876 119.914 0.032 0.000 2.988 205 V HA -0.172 3.949 4.120 0.002 0.000 0.272 205 V C 0.711 176.806 176.094 0.002 0.000 1.539 205 V CA 0.870 63.189 62.300 0.031 0.000 1.508 205 V CB -0.383 31.492 31.823 0.085 0.000 0.887 205 V HN 0.896 nan 8.190 nan 0.000 0.522 206 E N 1.669 121.859 120.200 -0.018 0.000 3.364 206 E HA 0.303 4.654 4.350 0.002 0.000 0.305 206 E C -0.065 176.503 176.600 -0.055 0.000 1.141 206 E CA -0.692 55.687 56.400 -0.035 0.000 1.079 206 E CB 0.191 29.877 29.700 -0.024 0.000 1.343 206 E HN 0.330 nan 8.360 nan 0.000 0.391 207 K N 0.825 121.181 120.400 -0.074 0.000 2.642 207 K HA -0.140 4.181 4.320 0.002 0.000 0.194 207 K C 1.352 177.889 176.600 -0.105 0.000 1.039 207 K CA 1.009 57.240 56.287 -0.093 0.000 0.947 207 K CB -0.721 31.705 32.500 -0.123 0.000 0.784 207 K HN 0.509 nan 8.250 nan 0.000 0.491 208 S N 0.493 116.136 115.700 -0.095 0.000 2.287 208 S HA -0.397 4.074 4.470 0.002 0.000 0.522 208 S C 1.028 175.553 174.600 -0.124 0.000 0.946 208 S CA 2.246 60.388 58.200 -0.097 0.000 3.250 208 S CB -0.883 62.279 63.200 -0.063 0.000 2.279 208 S HN 0.564 nan 8.310 nan 0.000 0.548 209 L N 0.320 121.480 121.223 -0.105 0.000 4.040 209 L HA -0.171 4.170 4.340 0.002 0.000 0.410 209 L C 0.412 177.218 176.870 -0.107 0.000 1.187 209 L CA 0.623 55.395 54.840 -0.115 0.000 0.956 209 L CB -2.057 39.907 42.059 -0.159 0.000 2.022 209 L HN 0.691 nan 8.230 nan 0.000 0.897 210 S N 1.058 116.711 115.700 -0.078 0.000 3.723 210 S HA -0.007 4.464 4.470 0.002 0.000 0.440 210 S C -1.209 173.368 174.600 -0.037 0.000 0.901 210 S CA -0.153 58.017 58.200 -0.050 0.000 1.831 210 S CB 0.018 63.206 63.200 -0.020 0.000 1.036 210 S HN 0.483 nan 8.310 nan 0.000 0.614 211 P HA 0.531 nan 4.420 nan 0.000 0.317 211 P C -0.527 176.808 177.300 0.058 0.000 1.307 211 P CA 0.044 63.133 63.100 -0.019 0.000 0.749 211 P CB 0.151 31.806 31.700 -0.075 0.000 1.377 212 A N -0.719 122.171 122.820 0.117 0.000 1.888 212 A HA -0.146 4.175 4.320 0.002 0.000 0.243 212 A C 0.401 178.086 177.584 0.168 0.000 1.351 212 A CA 1.173 53.352 52.037 0.237 0.000 0.702 212 A CB -2.513 16.657 19.000 0.283 0.000 1.185 212 A HN 0.574 nan 8.150 nan 0.000 0.265 213 E N -0.552 119.732 120.200 0.140 0.000 3.151 213 E HA 0.139 4.490 4.350 0.002 0.000 0.246 213 E C 0.424 177.062 176.600 0.063 0.000 1.150 213 E CA 0.588 57.036 56.400 0.081 0.000 1.806 213 E CB 0.320 30.054 29.700 0.055 0.000 2.295 213 E HN 1.244 nan 8.360 nan 0.000 1.000 214 C N 4.482 123.829 119.300 0.078 0.000 2.634 214 C HA 0.504 4.965 4.460 0.002 0.000 0.418 214 C C 1.185 176.215 174.990 0.066 0.000 1.373 214 C CA -1.422 57.634 59.018 0.064 0.000 1.756 214 C CB -2.038 25.745 27.740 0.071 0.000 2.589 214 C HN 0.621 nan 8.230 nan 0.000 0.602 215 L N 0.000 121.239 121.223 0.026 0.000 2.949 215 L HA 0.000 4.341 4.340 0.002 0.000 0.249 215 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 215 L CB 0.000 42.078 42.059 0.031 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502