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 1ksh_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAKDERAREI LRGFKLNWMN LRDAETGKIL WQGTEDLSVP GVEHEARVPK DATA SEQUENCE KILKCKAVSR ELNFSSTEQM EKFRLEQKVY FKGQXLEEWF FEFGFVIPNS DATA SEQUENCE TNTWQSLIEX XXXXXXMPAS VLTGNVIIET KFFDDDLLVS TSRVRLFYV 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 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.009 0.000 0.593 3 A N 1.651 124.476 122.820 0.009 0.000 1.902 3 A HA -0.051 4.270 4.320 0.001 0.000 0.217 3 A C 1.987 179.577 177.584 0.010 0.000 1.181 3 A CA 2.002 54.044 52.037 0.009 0.000 0.623 3 A CB -0.891 18.115 19.000 0.010 0.000 0.818 3 A HN 0.899 nan 8.150 nan 0.000 0.443 4 K N -0.563 119.844 120.400 0.012 0.000 2.026 4 K HA -0.214 4.106 4.320 0.001 0.000 0.208 4 K C 1.337 177.944 176.600 0.013 0.000 1.048 4 K CA 1.796 58.091 56.287 0.014 0.000 0.929 4 K CB -0.234 32.275 32.500 0.015 0.000 0.713 4 K HN 0.354 nan 8.250 nan 0.000 0.439 5 D N 0.498 120.905 120.400 0.011 0.000 2.144 5 D HA -0.157 4.484 4.640 0.001 0.000 0.199 5 D C 1.725 178.030 176.300 0.008 0.000 0.984 5 D CA 1.024 55.030 54.000 0.010 0.000 0.834 5 D CB -0.031 40.775 40.800 0.009 0.000 0.955 5 D HN 0.392 nan 8.370 nan 0.000 0.465 6 E N 0.090 120.295 120.200 0.007 0.000 2.106 6 E HA -0.158 4.193 4.350 0.001 0.000 0.192 6 E C 2.069 178.672 176.600 0.005 0.000 0.984 6 E CA 0.588 56.992 56.400 0.006 0.000 0.806 6 E CB 0.265 29.968 29.700 0.006 0.000 0.750 6 E HN -0.073 nan 8.360 nan 0.000 0.458 7 R N 0.252 120.756 120.500 0.006 0.000 2.073 7 R HA -0.007 4.334 4.340 0.001 0.000 0.229 7 R C 1.981 178.283 176.300 0.004 0.000 1.120 7 R CA 1.269 57.372 56.100 0.005 0.000 0.967 7 R CB -0.451 29.854 30.300 0.008 0.000 0.862 7 R HN 0.212 nan 8.270 nan 0.000 0.436 8 A N 1.442 124.266 122.820 0.007 0.000 1.969 8 A HA -0.105 4.215 4.320 0.001 0.000 0.218 8 A C 2.044 179.628 177.584 0.002 0.000 1.169 8 A CA 0.905 52.946 52.037 0.006 0.000 0.635 8 A CB -0.269 18.738 19.000 0.011 0.000 0.810 8 A HN 0.181 nan 8.150 nan 0.000 0.445 9 R N 0.255 120.757 120.500 0.003 0.000 2.115 9 R HA -0.057 4.284 4.340 0.001 0.000 0.226 9 R C 1.659 177.960 176.300 0.001 0.000 1.100 9 R CA 1.381 57.482 56.100 0.002 0.000 0.980 9 R CB -0.701 29.601 30.300 0.003 0.000 0.875 9 R HN 0.749 nan 8.270 nan 0.000 0.445 10 E N 0.527 120.726 120.200 -0.001 0.000 2.072 10 E HA -0.059 4.292 4.350 0.001 0.000 0.191 10 E C 2.095 178.691 176.600 -0.007 0.000 0.985 10 E CA 0.755 57.152 56.400 -0.004 0.000 0.801 10 E CB -0.124 29.572 29.700 -0.007 0.000 0.750 10 E HN 0.241 nan 8.360 nan 0.000 0.452 11 I N 0.684 121.249 120.570 -0.009 0.000 2.142 11 I HA -0.280 3.890 4.170 0.001 0.000 0.240 11 I C 2.177 178.296 176.117 0.003 0.000 1.078 11 I CA 0.843 62.133 61.300 -0.017 0.000 1.343 11 I CB -0.158 37.829 38.000 -0.022 0.000 1.046 11 I HN 0.097 nan 8.210 nan 0.000 0.405 12 L N 0.514 121.738 121.223 0.002 0.000 2.017 12 L HA -0.199 4.142 4.340 0.001 0.000 0.208 12 L C 2.631 179.530 176.870 0.047 0.000 1.073 12 L CA 1.740 56.589 54.840 0.015 0.000 0.745 12 L CB -0.820 41.238 42.059 -0.001 0.000 0.894 12 L HN 0.171 nan 8.230 nan 0.000 0.432 13 R N -0.492 120.023 120.500 0.025 0.000 2.152 13 R HA -0.112 4.229 4.340 0.001 0.000 0.232 13 R C 1.785 178.093 176.300 0.014 0.000 1.117 13 R CA 1.321 57.432 56.100 0.019 0.000 0.981 13 R CB -0.383 29.921 30.300 0.006 0.000 0.870 13 R HN 0.427 nan 8.270 nan 0.000 0.451 14 G N -0.364 108.445 108.800 0.016 0.000 3.088 14 G HA2 -0.010 3.951 3.960 0.001 0.000 0.217 14 G HA3 -0.010 3.951 3.960 0.001 0.000 0.217 14 G C -0.120 174.775 174.900 -0.008 0.000 1.159 14 G CA -0.531 44.563 45.100 -0.010 0.000 0.760 14 G HN 0.232 nan 8.290 nan 0.000 0.550 15 F N 1.076 120.954 119.950 -0.119 0.000 2.399 15 F HA 0.704 5.231 4.527 0.001 0.000 0.334 15 F C -0.009 175.708 175.800 -0.139 0.000 1.097 15 F CA -1.123 56.782 58.000 -0.159 0.000 1.076 15 F CB 1.531 40.414 39.000 -0.196 0.000 1.162 15 F HN -0.101 nan 8.300 nan 0.000 0.495 16 K N 6.049 125.760 120.400 -1.149 0.000 2.561 16 K HA 0.428 4.749 4.320 0.001 0.000 0.254 16 K C -2.338 173.723 176.600 -0.898 0.000 0.942 16 K CA -0.868 54.968 56.287 -0.752 0.000 0.818 16 K CB 1.510 33.791 32.500 -0.365 0.000 1.306 16 K HN 0.670 nan 8.250 nan 0.000 0.435 17 L N 5.486 126.382 121.223 -0.545 0.000 2.282 17 L HA 0.351 4.691 4.340 0.001 0.000 0.287 17 L C 0.397 177.143 176.870 -0.208 0.000 1.075 17 L CA 0.102 54.748 54.840 -0.322 0.000 0.839 17 L CB 0.401 42.413 42.059 -0.080 0.000 1.219 17 L HN 0.722 nan 8.230 nan 0.000 0.434 18 N N 5.200 123.744 118.700 -0.260 0.000 2.135 18 N HA -0.028 4.713 4.740 0.001 0.000 0.186 18 N C -0.308 175.218 175.510 0.027 0.000 1.027 18 N CA 1.381 54.342 53.050 -0.148 0.000 0.849 18 N CB 0.010 38.378 38.487 -0.199 0.000 1.002 18 N HN 0.720 nan 8.380 nan 0.000 0.425 19 W N -1.035 120.236 121.300 -0.048 0.000 3.066 19 W HA 0.577 5.238 4.660 0.001 0.000 0.330 19 W C -1.578 174.929 176.519 -0.019 0.000 1.253 19 W CA -0.840 56.467 57.345 -0.063 0.000 1.187 19 W CB 0.735 30.126 29.460 -0.115 0.000 1.434 19 W HN -0.297 nan 8.180 nan 0.000 0.572 20 M N 3.674 123.497 119.600 0.372 0.000 2.433 20 M HA 0.395 4.876 4.480 0.001 0.000 0.290 20 M C -1.901 174.456 176.300 0.095 0.000 1.173 20 M CA -0.391 55.087 55.300 0.297 0.000 0.905 20 M CB 2.451 35.216 32.600 0.275 0.000 1.692 20 M HN 0.589 nan 8.290 nan 0.000 0.462 21 N N 3.528 122.330 118.700 0.169 0.000 2.647 21 N HA 0.722 5.462 4.740 0.001 0.000 0.266 21 N C -2.256 173.351 175.510 0.162 0.000 1.373 21 N CA -0.825 52.218 53.050 -0.012 0.000 0.807 21 N CB 1.627 40.061 38.487 -0.087 0.000 1.513 21 N HN 0.739 nan 8.380 nan 0.000 0.505 22 L N 0.119 121.459 121.223 0.195 0.000 2.409 22 L HA 0.586 4.927 4.340 0.001 0.000 0.272 22 L C -0.139 176.807 176.870 0.128 0.000 0.980 22 L CA -0.667 54.300 54.840 0.213 0.000 0.826 22 L CB 1.897 44.162 42.059 0.343 0.000 1.268 22 L HN 0.508 nan 8.230 nan 0.000 0.407 23 R N 0.938 121.480 120.500 0.071 0.000 2.832 23 R HA 0.319 4.660 4.340 0.001 0.000 0.271 23 R C -1.103 175.218 176.300 0.036 0.000 0.996 23 R CA -0.959 55.163 56.100 0.038 0.000 0.977 23 R CB 2.236 32.537 30.300 0.001 0.000 1.168 23 R HN 0.468 nan 8.270 nan 0.000 0.482 24 D N 1.344 121.762 120.400 0.029 0.000 2.339 24 D HA 0.137 4.778 4.640 0.001 0.000 0.241 24 D C 0.663 176.966 176.300 0.005 0.000 1.183 24 D CA -0.004 54.010 54.000 0.024 0.000 0.859 24 D CB 1.678 42.493 40.800 0.025 0.000 1.067 24 D HN 0.617 nan 8.370 nan 0.000 0.484 25 A N 4.725 127.543 122.820 -0.002 0.000 1.908 25 A HA -0.217 4.104 4.320 0.001 0.000 0.218 25 A C 1.865 179.442 177.584 -0.011 0.000 1.181 25 A CA 1.422 53.449 52.037 -0.016 0.000 0.627 25 A CB -0.370 18.616 19.000 -0.024 0.000 0.818 25 A HN 0.748 nan 8.150 nan 0.000 0.445 26 E N -0.933 119.265 120.200 -0.004 0.000 2.097 26 E HA -0.191 4.160 4.350 0.001 0.000 0.196 26 E C 2.128 178.726 176.600 -0.004 0.000 1.000 26 E CA 1.888 58.286 56.400 -0.002 0.000 0.804 26 E CB -0.282 29.419 29.700 0.002 0.000 0.740 26 E HN 0.860 nan 8.360 nan 0.000 0.454 27 T N -3.958 110.594 114.554 -0.002 0.000 3.015 27 T HA 0.273 4.623 4.350 0.001 0.000 0.250 27 T C 1.528 176.223 174.700 -0.009 0.000 1.057 27 T CA 0.475 62.573 62.100 -0.004 0.000 1.066 27 T CB 0.792 69.660 68.868 0.000 0.000 0.959 27 T HN 0.289 nan 8.240 nan 0.000 0.488 28 G N 1.448 110.242 108.800 -0.011 0.000 2.143 28 G HA2 -0.275 3.686 3.960 0.001 0.000 0.248 28 G HA3 -0.275 3.686 3.960 0.001 0.000 0.248 28 G C -0.098 174.791 174.900 -0.018 0.000 0.991 28 G CA 0.375 45.464 45.100 -0.017 0.000 0.689 28 G HN 0.880 nan 8.290 nan 0.000 0.522 29 K N 0.497 120.891 120.400 -0.009 0.000 2.201 29 K HA 0.642 4.963 4.320 0.001 0.000 0.278 29 K C 0.830 177.429 176.600 -0.002 0.000 1.027 29 K CA -0.914 55.367 56.287 -0.010 0.000 0.909 29 K CB 0.369 32.868 32.500 -0.001 0.000 1.062 29 K HN 0.197 nan 8.250 nan 0.000 0.465 30 I N 6.699 127.257 120.570 -0.020 0.000 2.598 30 I HA -0.074 4.096 4.170 0.001 0.000 0.284 30 I C 0.966 177.101 176.117 0.029 0.000 1.140 30 I CA 0.099 61.389 61.300 -0.016 0.000 1.420 30 I CB 0.554 38.505 38.000 -0.081 0.000 1.387 30 I HN 0.697 nan 8.210 nan 0.000 0.553 31 L N 5.770 127.047 121.223 0.089 0.000 2.298 31 L HA 0.119 4.459 4.340 0.001 0.000 0.209 31 L C -0.034 176.987 176.870 0.252 0.000 1.084 31 L CA 0.323 55.252 54.840 0.149 0.000 0.816 31 L CB 0.085 42.247 42.059 0.171 0.000 0.967 31 L HN 0.660 nan 8.230 nan 0.000 0.460 32 W N 0.086 121.405 121.300 0.032 0.000 3.818 32 W HA 0.368 5.028 4.660 0.001 0.000 0.283 32 W C -1.527 175.012 176.519 0.034 0.000 1.265 32 W CA -0.698 56.669 57.345 0.036 0.000 1.226 32 W CB 0.855 30.352 29.460 0.062 0.000 1.281 32 W HN -0.240 nan 8.180 nan 0.000 0.539 33 Q N 4.159 123.265 119.800 -1.157 0.000 2.275 33 Q HA 0.599 4.940 4.340 0.001 0.000 0.266 33 Q C -0.548 174.674 176.000 -1.296 0.000 1.002 33 Q CA -0.650 54.455 55.803 -1.162 0.000 0.761 33 Q CB 1.823 30.188 28.738 -0.621 0.000 1.255 33 Q HN 0.783 nan 8.270 nan 0.000 0.446 34 G N 1.396 109.371 108.800 -1.375 0.000 2.343 34 G HA2 0.415 4.375 3.960 0.001 0.000 0.319 34 G HA3 0.415 4.375 3.960 0.001 0.000 0.319 34 G C -0.147 174.690 174.900 -0.104 0.000 1.126 34 G CA 0.110 44.952 45.100 -0.430 0.000 0.889 34 G HN 0.607 nan 8.290 nan 0.000 0.457 35 T N 0.610 115.161 114.554 -0.005 0.000 3.066 35 T HA 0.184 4.535 4.350 0.001 0.000 0.176 35 T C 0.223 174.972 174.700 0.082 0.000 0.826 35 T CA -0.079 62.065 62.100 0.073 0.000 1.280 35 T CB -0.286 68.590 68.868 0.015 0.000 2.214 35 T HN 0.374 nan 8.240 nan 0.000 0.399 36 E N 3.215 123.453 120.200 0.063 0.000 3.495 36 E HA -0.082 4.269 4.350 0.001 0.000 0.272 36 E C -0.389 176.255 176.600 0.073 0.000 0.845 36 E CA 0.722 57.159 56.400 0.061 0.000 0.974 36 E CB -0.492 29.244 29.700 0.059 0.000 0.919 36 E HN 0.538 nan 8.360 nan 0.000 0.556 37 D N 2.850 123.281 120.400 0.051 0.000 3.061 37 D HA -0.235 4.405 4.640 0.001 0.000 0.203 37 D C 0.925 177.231 176.300 0.010 0.000 1.245 37 D CA 0.504 54.534 54.000 0.050 0.000 0.812 37 D CB -0.607 40.248 40.800 0.091 0.000 0.857 37 D HN 0.463 nan 8.370 nan 0.000 0.387 38 L N 0.322 121.479 121.223 -0.110 0.000 2.313 38 L HA -0.091 4.250 4.340 0.001 0.000 0.214 38 L C 1.815 178.294 176.870 -0.651 0.000 1.119 38 L CA 1.242 55.846 54.840 -0.394 0.000 0.809 38 L CB -0.049 41.931 42.059 -0.132 0.000 0.933 38 L HN 0.260 nan 8.230 nan 0.000 0.449 39 S N -1.615 113.978 115.700 -0.179 0.000 2.661 39 S HA 0.248 4.719 4.470 0.001 0.000 0.245 39 S C -0.253 174.432 174.600 0.142 0.000 1.117 39 S CA -0.524 57.687 58.200 0.018 0.000 1.091 39 S CB 0.193 63.429 63.200 0.061 0.000 0.887 39 S HN -0.027 nan 8.310 nan 0.000 0.491 40 V N 3.688 123.746 119.914 0.239 0.000 2.481 40 V HA 0.550 4.670 4.120 0.001 0.000 0.286 40 V C -2.179 174.033 176.094 0.198 0.000 1.042 40 V CA -2.154 60.264 62.300 0.197 0.000 0.928 40 V CB 1.433 33.359 31.823 0.172 0.000 0.986 40 V HN 0.401 nan 8.190 nan 0.000 0.462 41 P HA 0.229 nan 4.420 nan 0.000 0.272 41 P C 0.625 177.936 177.300 0.018 0.000 1.240 41 P CA 0.962 64.097 63.100 0.059 0.000 0.791 41 P CB 0.743 32.469 31.700 0.044 0.000 0.978 42 G N -0.850 107.945 108.800 -0.008 0.000 2.187 42 G HA2 -0.167 3.794 3.960 0.001 0.000 0.261 42 G HA3 -0.167 3.794 3.960 0.001 0.000 0.261 42 G C -0.196 174.667 174.900 -0.063 0.000 1.000 42 G CA 0.207 45.291 45.100 -0.026 0.000 0.718 42 G HN 0.570 nan 8.290 nan 0.000 0.519 43 V N -0.161 119.672 119.914 -0.136 0.000 2.569 43 V HA 0.366 4.487 4.120 0.001 0.000 0.301 43 V C -0.087 175.749 176.094 -0.430 0.000 1.044 43 V CA -1.085 61.069 62.300 -0.243 0.000 0.874 43 V CB 1.915 33.594 31.823 -0.241 0.000 1.002 43 V HN 0.358 nan 8.190 nan 0.000 0.424 44 E N 4.608 124.662 120.200 -0.243 0.000 1.941 44 E HA 0.236 4.587 4.350 0.001 0.000 0.275 44 E C -0.435 176.081 176.600 -0.140 0.000 1.113 44 E CA -0.499 55.802 56.400 -0.164 0.000 0.878 44 E CB 0.194 29.869 29.700 -0.042 0.000 1.070 44 E HN 0.621 nan 8.360 nan 0.000 0.399 45 H N 3.122 122.247 119.070 0.091 0.000 3.001 45 H HA 0.009 4.565 4.556 0.001 0.000 0.334 45 H C 0.514 175.915 175.328 0.121 0.000 1.034 45 H CA 0.540 56.658 56.048 0.117 0.000 1.420 45 H CB 0.450 30.298 29.762 0.144 0.000 1.405 45 H HN 0.629 nan 8.280 nan 0.000 0.593 46 E N 0.945 121.278 120.200 0.221 0.000 2.433 46 E HA 0.792 5.142 4.350 0.001 0.000 0.273 46 E C -1.633 174.990 176.600 0.038 0.000 0.950 46 E CA -1.533 54.968 56.400 0.168 0.000 0.796 46 E CB 2.211 32.014 29.700 0.173 0.000 1.330 46 E HN 0.521 nan 8.360 nan 0.000 0.455 47 A N 1.532 124.268 122.820 -0.141 0.000 2.408 47 A HA 0.523 4.844 4.320 0.001 0.000 0.295 47 A C -0.982 176.319 177.584 -0.472 0.000 1.040 47 A CA -0.937 50.703 52.037 -0.662 0.000 0.707 47 A CB 1.363 19.346 19.000 -1.695 0.000 1.235 47 A HN 0.459 nan 8.150 nan 0.000 0.418 48 R N 2.115 122.382 120.500 -0.390 0.000 2.280 48 R HA 0.365 4.705 4.340 0.001 0.000 0.326 48 R C -0.808 175.398 176.300 -0.157 0.000 1.080 48 R CA -0.230 55.771 56.100 -0.166 0.000 1.002 48 R CB 1.046 31.314 30.300 -0.054 0.000 1.136 48 R HN 0.482 nan 8.270 nan 0.000 0.509 49 V N 4.431 124.250 119.914 -0.158 0.000 2.581 49 V HA 0.432 4.552 4.120 0.001 0.000 0.303 49 V C -2.284 173.898 176.094 0.148 0.000 1.041 49 V CA -2.867 59.446 62.300 0.021 0.000 0.907 49 V CB 2.309 34.145 31.823 0.023 0.000 0.994 49 V HN 0.462 nan 8.190 nan 0.000 0.442 50 P HA 0.062 nan 4.420 nan 0.000 0.262 50 P C 0.244 177.655 177.300 0.185 0.000 1.182 50 P CA 0.192 63.381 63.100 0.149 0.000 0.761 50 P CB 0.226 31.997 31.700 0.118 0.000 0.795 51 K N 5.466 125.965 120.400 0.166 0.000 2.360 51 K HA -0.179 4.141 4.320 0.001 0.000 0.201 51 K C 1.266 177.869 176.600 0.004 0.000 1.046 51 K CA 1.215 57.564 56.287 0.103 0.000 0.945 51 K CB -0.323 32.222 32.500 0.075 0.000 0.750 51 K HN 0.387 nan 8.250 nan 0.000 0.464 52 K N 1.304 121.726 120.400 0.036 0.000 2.281 52 K HA -0.124 4.197 4.320 0.001 0.000 0.203 52 K C 1.971 178.576 176.600 0.008 0.000 1.046 52 K CA 1.340 57.635 56.287 0.014 0.000 0.938 52 K CB -0.483 32.035 32.500 0.029 0.000 0.737 52 K HN 0.278 nan 8.250 nan 0.000 0.458 53 I N 1.353 121.945 120.570 0.036 0.000 2.567 53 I HA -0.197 3.974 4.170 0.001 0.000 0.257 53 I C 1.639 177.745 176.117 -0.018 0.000 1.184 53 I CA 0.909 62.237 61.300 0.047 0.000 1.451 53 I CB 0.087 38.166 38.000 0.131 0.000 1.089 53 I HN 0.225 nan 8.210 nan 0.000 0.441 54 L N 0.398 121.555 121.223 -0.110 0.000 2.551 54 L HA -0.077 4.263 4.340 0.001 0.000 0.228 54 L C 1.838 178.653 176.870 -0.091 0.000 1.153 54 L CA 0.452 55.191 54.840 -0.169 0.000 0.851 54 L CB -0.393 41.485 42.059 -0.302 0.000 0.959 54 L HN 0.132 nan 8.230 nan 0.000 0.451 55 K N -0.845 119.524 120.400 -0.052 0.000 2.355 55 K HA 0.177 4.498 4.320 0.001 0.000 0.198 55 K C 0.341 176.933 176.600 -0.013 0.000 1.039 55 K CA 0.019 56.287 56.287 -0.031 0.000 1.075 55 K CB 0.061 32.547 32.500 -0.024 0.000 0.870 55 K HN 0.168 nan 8.250 nan 0.000 0.540 56 C N 3.103 122.402 119.300 -0.003 0.000 2.632 56 C HA 0.103 4.563 4.460 0.001 0.000 0.415 56 C C 1.918 176.915 174.990 0.012 0.000 1.332 56 C CA -0.333 58.691 59.018 0.010 0.000 1.874 56 C CB 0.186 27.940 27.740 0.024 0.000 2.596 56 C HN 0.479 nan 8.230 nan 0.000 0.590 57 K N 2.210 122.618 120.400 0.012 0.000 2.361 57 K HA 0.305 4.625 4.320 0.001 0.000 0.196 57 K C 0.430 177.045 176.600 0.025 0.000 1.039 57 K CA 0.692 56.989 56.287 0.016 0.000 1.001 57 K CB 0.298 32.806 32.500 0.012 0.000 0.795 57 K HN 0.605 nan 8.250 nan 0.000 0.495 58 A N 1.384 124.217 122.820 0.021 0.000 2.385 58 A HA 0.558 4.878 4.320 0.001 0.000 0.290 58 A C -1.261 176.332 177.584 0.015 0.000 1.094 58 A CA -0.709 51.339 52.037 0.018 0.000 0.729 58 A CB 1.820 20.824 19.000 0.007 0.000 1.194 58 A HN 0.019 nan 8.150 nan 0.000 0.442 59 V N 2.182 122.106 119.914 0.016 0.000 2.656 59 V HA 0.722 4.842 4.120 0.001 0.000 0.307 59 V C 0.252 176.323 176.094 -0.038 0.000 1.051 59 V CA -0.409 61.900 62.300 0.015 0.000 0.893 59 V CB 2.104 33.960 31.823 0.056 0.000 0.999 59 V HN 1.098 nan 8.190 nan 0.000 0.426 60 S N 4.393 120.064 115.700 -0.050 0.000 2.501 60 S HA 0.814 5.284 4.470 0.001 0.000 0.301 60 S C -0.645 173.901 174.600 -0.090 0.000 1.096 60 S CA -0.876 57.250 58.200 -0.122 0.000 1.063 60 S CB 2.006 65.136 63.200 -0.117 0.000 1.042 60 S HN 0.775 nan 8.310 nan 0.000 0.494 61 R N 1.081 121.476 120.500 -0.175 0.000 2.513 61 R HA 0.443 4.784 4.340 0.001 0.000 0.301 61 R C -1.158 175.067 176.300 -0.126 0.000 0.968 61 R CA -0.302 55.753 56.100 -0.074 0.000 0.872 61 R CB 1.471 31.743 30.300 -0.047 0.000 1.177 61 R HN 0.914 nan 8.270 nan 0.000 0.444 62 E N 4.737 124.959 120.200 0.036 0.000 2.227 62 E HA 0.454 4.805 4.350 0.001 0.000 0.268 62 E C -1.395 175.314 176.600 0.181 0.000 0.907 62 E CA -0.707 55.737 56.400 0.074 0.000 0.786 62 E CB 1.470 31.275 29.700 0.175 0.000 1.191 62 E HN 0.456 nan 8.360 nan 0.000 0.411 63 L N 3.157 124.456 121.223 0.126 0.000 2.401 63 L HA 0.485 4.825 4.340 0.001 0.000 0.266 63 L C -0.637 176.061 176.870 -0.286 0.000 0.991 63 L CA -0.969 53.913 54.840 0.070 0.000 0.818 63 L CB 2.112 44.449 42.059 0.463 0.000 1.321 63 L HN 0.489 nan 8.230 nan 0.000 0.413 64 N N 2.772 121.038 118.700 -0.724 0.000 2.461 64 N HA 0.488 5.229 4.740 0.001 0.000 0.284 64 N C -1.645 173.532 175.510 -0.556 0.000 1.049 64 N CA -0.276 52.212 53.050 -0.936 0.000 0.889 64 N CB 1.803 39.127 38.487 -1.938 0.000 1.365 64 N HN 0.429 nan 8.380 nan 0.000 0.499 65 F N 0.299 119.976 119.950 -0.455 0.000 2.603 65 F HA 0.739 5.266 4.527 0.001 0.000 0.317 65 F C -0.638 174.859 175.800 -0.505 0.000 1.066 65 F CA -0.824 56.847 58.000 -0.548 0.000 0.941 65 F CB 1.255 39.917 39.000 -0.564 0.000 1.291 65 F HN 0.070 nan 8.300 nan 0.000 0.472 66 S N 0.686 116.128 115.700 -0.429 0.000 2.566 66 S HA 0.731 5.202 4.470 0.001 0.000 0.298 66 S C -1.172 173.246 174.600 -0.304 0.000 1.083 66 S CA -0.836 57.156 58.200 -0.345 0.000 0.978 66 S CB 1.694 64.717 63.200 -0.296 0.000 1.073 66 S HN 0.802 nan 8.310 nan 0.000 0.491 67 S N 0.921 116.510 115.700 -0.185 0.000 2.750 67 S HA 0.351 4.821 4.470 0.001 0.000 0.276 67 S C 0.930 175.459 174.600 -0.118 0.000 1.165 67 S CA -0.334 57.791 58.200 -0.125 0.000 1.047 67 S CB 0.750 63.877 63.200 -0.123 0.000 1.056 67 S HN 0.858 nan 8.310 nan 0.000 0.481 68 T N 1.137 115.635 114.554 -0.093 0.000 2.821 68 T HA 0.096 4.447 4.350 0.001 0.000 0.267 68 T C 0.429 175.085 174.700 -0.073 0.000 1.046 68 T CA 0.727 62.782 62.100 -0.075 0.000 1.139 68 T CB -0.205 68.629 68.868 -0.056 0.000 0.871 68 T HN 0.537 nan 8.240 nan 0.000 0.454 69 E N 1.825 121.978 120.200 -0.079 0.000 2.283 69 E HA 0.276 4.626 4.350 0.001 0.000 0.271 69 E C -0.351 176.164 176.600 -0.141 0.000 1.031 69 E CA -0.470 55.879 56.400 -0.085 0.000 0.868 69 E CB 1.206 30.866 29.700 -0.067 0.000 1.094 69 E HN 0.596 nan 8.360 nan 0.000 0.401 70 Q N 1.923 121.639 119.800 -0.140 0.000 2.327 70 Q HA 0.332 4.673 4.340 0.001 0.000 0.254 70 Q C -0.854 174.996 176.000 -0.251 0.000 0.952 70 Q CA 0.083 55.738 55.803 -0.247 0.000 0.884 70 Q CB 0.656 29.301 28.738 -0.154 0.000 1.224 70 Q HN 0.429 nan 8.270 nan 0.000 0.422 71 M N 2.619 121.990 119.600 -0.381 0.000 2.501 71 M HA 0.261 4.742 4.480 0.001 0.000 0.293 71 M C -0.138 176.048 176.300 -0.190 0.000 1.192 71 M CA -0.723 54.449 55.300 -0.214 0.000 0.886 71 M CB 2.290 34.769 32.600 -0.202 0.000 1.710 71 M HN 0.663 nan 8.290 nan 0.000 0.457 72 E N 1.104 121.315 120.200 0.018 0.000 2.251 72 E HA 0.092 4.442 4.350 0.001 0.000 0.194 72 E C -0.018 176.697 176.600 0.191 0.000 0.964 72 E CA 0.789 57.278 56.400 0.149 0.000 0.868 72 E CB 0.520 30.317 29.700 0.162 0.000 0.828 72 E HN 0.554 nan 8.360 nan 0.000 0.481 73 K N 0.670 121.180 120.400 0.183 0.000 3.237 73 K HA 0.224 4.545 4.320 0.001 0.000 0.197 73 K C -0.641 176.109 176.600 0.251 0.000 1.133 73 K CA -0.413 55.984 56.287 0.184 0.000 0.944 73 K CB 0.391 32.960 32.500 0.116 0.000 0.952 73 K HN -0.134 nan 8.250 nan 0.000 0.515 74 F N 3.323 123.357 119.950 0.140 0.000 2.471 74 F HA 0.217 4.744 4.527 0.001 0.000 0.353 74 F C 0.585 176.577 175.800 0.320 0.000 1.113 74 F CA -0.066 58.050 58.000 0.194 0.000 1.262 74 F CB 0.500 39.599 39.000 0.165 0.000 1.146 74 F HN 0.254 nan 8.300 nan 0.000 0.578 75 R N 4.619 124.946 120.500 -0.289 0.000 2.733 75 R HA 0.745 5.085 4.340 0.001 0.000 0.272 75 R C -2.323 173.769 176.300 -0.348 0.000 1.029 75 R CA -1.154 54.845 56.100 -0.169 0.000 0.888 75 R CB 1.297 31.513 30.300 -0.140 0.000 1.251 75 R HN 0.597 nan 8.270 nan 0.000 0.464 76 L N -2.186 118.851 121.223 -0.310 0.000 2.371 76 L HA 0.688 5.029 4.340 0.001 0.000 0.262 76 L C -1.094 175.565 176.870 -0.353 0.000 1.006 76 L CA -0.622 53.919 54.840 -0.498 0.000 0.818 76 L CB 2.414 44.011 42.059 -0.770 0.000 1.354 76 L HN 0.748 nan 8.230 nan 0.000 0.415 77 E N 1.717 121.724 120.200 -0.323 0.000 2.216 77 E HA 0.420 4.770 4.350 0.001 0.000 0.260 77 E C -1.483 174.931 176.600 -0.310 0.000 0.880 77 E CA -0.453 55.761 56.400 -0.309 0.000 0.765 77 E CB 2.130 31.777 29.700 -0.088 0.000 1.174 77 E HN 0.661 nan 8.360 nan 0.000 0.417 78 Q N 3.125 122.737 119.800 -0.313 0.000 2.330 78 Q HA 0.361 4.702 4.340 0.001 0.000 0.269 78 Q C -1.362 174.553 176.000 -0.142 0.000 1.022 78 Q CA -0.638 55.104 55.803 -0.102 0.000 0.796 78 Q CB 1.269 30.080 28.738 0.122 0.000 1.271 78 Q HN 0.314 nan 8.270 nan 0.000 0.450 79 K N 2.084 122.412 120.400 -0.119 0.000 2.378 79 K HA 0.561 4.882 4.320 0.001 0.000 0.252 79 K C -1.389 175.085 176.600 -0.211 0.000 0.931 79 K CA -0.761 55.349 56.287 -0.295 0.000 0.794 79 K CB 2.468 34.705 32.500 -0.439 0.000 1.181 79 K HN 0.288 nan 8.250 nan 0.000 0.425 80 V N 3.772 123.527 119.914 -0.265 0.000 2.384 80 V HA 0.398 4.519 4.120 0.001 0.000 0.287 80 V C -1.170 174.823 176.094 -0.168 0.000 1.020 80 V CA -0.784 61.480 62.300 -0.061 0.000 0.850 80 V CB 0.422 32.287 31.823 0.070 0.000 0.987 80 V HN 0.591 nan 8.190 nan 0.000 0.436 81 Y N 3.720 124.056 120.300 0.060 0.000 2.549 81 Y HA 0.638 5.189 4.550 0.001 0.000 0.339 81 Y C -0.505 175.461 175.900 0.111 0.000 1.053 81 Y CA -1.339 56.800 58.100 0.066 0.000 1.105 81 Y CB 1.837 40.307 38.460 0.018 0.000 1.258 81 Y HN 0.586 nan 8.280 nan 0.000 0.478 82 F N 3.779 123.834 119.950 0.174 0.000 2.434 82 F HA 0.479 5.007 4.527 0.001 0.000 0.367 82 F C 0.142 175.992 175.800 0.084 0.000 1.093 82 F CA -1.017 57.038 58.000 0.092 0.000 1.085 82 F CB -0.174 38.862 39.000 0.060 0.000 1.322 82 F HN 0.689 nan 8.300 nan 0.000 0.452 83 K N 2.366 122.530 120.400 -0.393 0.000 2.409 83 K HA -0.272 4.049 4.320 0.001 0.000 0.157 83 K C 1.225 177.767 176.600 -0.097 0.000 0.912 83 K CA 1.591 57.690 56.287 -0.315 0.000 0.367 83 K CB -1.589 30.657 32.500 -0.423 0.000 0.739 83 K HN 0.685 nan 8.250 nan 0.000 0.746 84 G N 1.079 109.865 108.800 -0.023 0.000 2.796 84 G HA2 -0.007 3.954 3.960 0.001 0.000 0.210 84 G HA3 -0.007 3.954 3.960 0.001 0.000 0.210 84 G C 0.580 175.590 174.900 0.182 0.000 1.146 84 G CA 0.468 45.597 45.100 0.049 0.000 0.779 84 G HN 0.387 nan 8.290 nan 0.000 0.535 88 E N 0.687 120.765 120.200 -0.204 0.000 2.412 88 E HA 0.495 4.845 4.350 0.001 0.000 0.279 88 E C -1.480 174.798 176.600 -0.537 0.000 0.984 88 E CA -0.670 55.507 56.400 -0.372 0.000 0.788 88 E CB 2.745 32.345 29.700 -0.166 0.000 1.277 88 E HN 0.192 nan 8.360 nan 0.000 0.455 89 E N 0.931 120.620 120.200 -0.851 0.000 2.311 89 E HA 0.476 4.827 4.350 0.001 0.000 0.281 89 E C -1.651 174.405 176.600 -0.906 0.000 0.905 89 E CA -0.909 55.052 56.400 -0.733 0.000 0.778 89 E CB 1.113 30.569 29.700 -0.407 0.000 1.240 89 E HN 0.353 nan 8.360 nan 0.000 0.410 90 W N 2.759 123.843 121.300 -0.360 0.000 2.844 90 W HA 0.675 5.336 4.660 0.001 0.000 0.340 90 W C -0.993 175.213 176.519 -0.522 0.000 1.093 90 W CA -0.734 56.514 57.345 -0.162 0.000 1.212 90 W CB 1.431 30.958 29.460 0.113 0.000 1.422 90 W HN 0.398 nan 8.180 nan 0.000 0.515 91 F N 1.859 121.954 119.950 0.241 0.000 2.588 91 F HA 0.712 5.239 4.527 0.001 0.000 0.314 91 F C -0.984 174.854 175.800 0.064 0.000 1.069 91 F CA -1.462 56.560 58.000 0.036 0.000 0.931 91 F CB 1.897 40.874 39.000 -0.038 0.000 1.260 91 F HN 0.127 nan 8.300 nan 0.000 0.465 92 F N 1.504 121.344 119.950 -0.183 0.000 2.639 92 F HA 0.373 4.900 4.527 0.001 0.000 0.326 92 F C -1.172 174.290 175.800 -0.563 0.000 1.150 92 F CA -0.602 57.154 58.000 -0.407 0.000 1.057 92 F CB 1.395 39.925 39.000 -0.784 0.000 1.300 92 F HN 0.469 nan 8.300 nan 0.000 0.486 93 E N 4.928 124.530 120.200 -0.997 0.000 2.081 93 E HA 0.341 4.691 4.350 0.001 0.000 0.281 93 E C -0.529 175.694 176.600 -0.628 0.000 0.986 93 E CA -0.003 56.033 56.400 -0.606 0.000 0.796 93 E CB 0.431 29.900 29.700 -0.386 0.000 1.085 93 E HN 0.526 nan 8.360 nan 0.000 0.398 94 F N 2.883 122.866 119.950 0.055 0.000 2.262 94 F HA 0.232 4.760 4.527 0.001 0.000 0.292 94 F C 1.903 177.850 175.800 0.244 0.000 1.081 94 F CA 0.873 59.063 58.000 0.318 0.000 1.355 94 F CB -0.217 39.099 39.000 0.528 0.000 1.069 94 F HN 0.761 nan 8.300 nan 0.000 0.506 95 G N 0.698 109.739 108.800 0.403 0.000 2.652 95 G HA2 -0.345 3.615 3.960 0.001 0.000 0.278 95 G HA3 -0.345 3.615 3.960 0.001 0.000 0.278 95 G C -0.210 174.914 174.900 0.374 0.000 1.263 95 G CA -0.072 45.217 45.100 0.314 0.000 0.966 95 G HN 0.185 nan 8.290 nan 0.000 0.544 96 F N 1.876 121.957 119.950 0.217 0.000 2.484 96 F HA 0.562 5.090 4.527 0.002 0.000 0.360 96 F C 0.502 176.412 175.800 0.184 0.000 1.101 96 F CA -0.100 58.003 58.000 0.171 0.000 1.251 96 F CB 1.219 40.291 39.000 0.121 0.000 1.132 96 F HN 0.352 nan 8.300 nan 0.000 0.570 97 V N 7.798 127.367 119.914 -0.575 0.000 2.483 97 V HA 0.301 4.422 4.120 0.001 0.000 0.297 97 V C 0.090 175.792 176.094 -0.652 0.000 1.027 97 V CA -1.008 61.067 62.300 -0.375 0.000 0.855 97 V CB 1.616 33.241 31.823 -0.329 0.000 0.995 97 V HN 0.562 nan 8.190 nan 0.000 0.424 98 I N 7.859 128.285 120.570 -0.239 0.000 2.648 98 I HA 0.180 4.351 4.170 0.001 0.000 0.284 98 I C -1.768 174.278 176.117 -0.118 0.000 1.153 98 I CA -1.323 59.939 61.300 -0.062 0.000 1.426 98 I CB 1.038 39.104 38.000 0.110 0.000 1.381 98 I HN 0.412 nan 8.210 nan 0.000 0.571 99 P HA -0.037 nan 4.420 nan 0.000 0.268 99 P C -0.621 176.646 177.300 -0.055 0.000 1.205 99 P CA 0.052 63.110 63.100 -0.070 0.000 0.771 99 P CB 0.395 32.080 31.700 -0.025 0.000 0.858 100 N N -0.910 117.748 118.700 -0.071 0.000 2.725 100 N HA -0.132 4.609 4.740 0.001 0.000 0.251 100 N C -0.127 175.335 175.510 -0.079 0.000 1.031 100 N CA 1.178 54.186 53.050 -0.070 0.000 0.720 100 N CB -1.566 36.894 38.487 -0.046 0.000 0.930 100 N HN 0.653 nan 8.380 nan 0.000 0.543 101 S N -1.935 113.700 115.700 -0.107 0.000 2.664 101 S HA 0.753 5.224 4.470 0.001 0.000 0.304 101 S C 0.093 174.578 174.600 -0.192 0.000 1.099 101 S CA -0.489 57.636 58.200 -0.125 0.000 1.003 101 S CB 2.814 65.945 63.200 -0.116 0.000 1.092 101 S HN 0.068 nan 8.310 nan 0.000 0.525 102 T N 2.721 117.144 114.554 -0.219 0.000 2.841 102 T HA 0.560 4.911 4.350 0.001 0.000 0.285 102 T C -1.002 173.467 174.700 -0.385 0.000 0.991 102 T CA -0.793 61.121 62.100 -0.309 0.000 0.966 102 T CB 0.712 69.450 68.868 -0.217 0.000 0.962 102 T HN 0.695 nan 8.240 nan 0.000 0.438 103 N N 1.579 119.869 118.700 -0.684 0.000 2.312 103 N HA 0.643 5.383 4.740 0.001 0.000 0.296 103 N C -1.061 174.008 175.510 -0.733 0.000 1.193 103 N CA -0.692 51.922 53.050 -0.728 0.000 0.773 103 N CB 2.467 40.350 38.487 -1.006 0.000 1.435 103 N HN 0.438 nan 8.380 nan 0.000 0.484 104 T N -0.147 114.195 114.554 -0.354 0.000 2.900 104 T HA 0.487 4.838 4.350 0.001 0.000 0.295 104 T C -1.422 173.351 174.700 0.121 0.000 1.044 104 T CA -0.587 61.406 62.100 -0.179 0.000 0.995 104 T CB 1.788 70.586 68.868 -0.118 0.000 1.072 104 T HN 0.556 nan 8.240 nan 0.000 0.473 105 W N 2.314 123.628 121.300 0.024 0.000 2.998 105 W HA 0.640 5.300 4.660 0.001 0.000 0.335 105 W C -1.500 175.020 176.519 0.001 0.000 1.110 105 W CA -0.500 56.899 57.345 0.090 0.000 1.230 105 W CB 1.381 31.052 29.460 0.353 0.000 1.405 105 W HN 0.708 nan 8.180 nan 0.000 0.493 106 Q N 4.289 123.507 119.800 -0.970 0.000 2.315 106 Q HA 0.547 4.888 4.340 0.001 0.000 0.273 106 Q C -1.737 173.526 176.000 -1.228 0.000 1.053 106 Q CA -0.492 54.756 55.803 -0.924 0.000 0.817 106 Q CB 2.513 31.008 28.738 -0.406 0.000 1.326 106 Q HN 0.427 nan 8.270 nan 0.000 0.423 107 S N 2.987 118.004 115.700 -1.139 0.000 2.526 107 S HA 0.557 5.027 4.470 0.001 0.000 0.293 107 S C -1.452 172.792 174.600 -0.593 0.000 1.092 107 S CA -0.595 57.064 58.200 -0.902 0.000 0.980 107 S CB 1.178 63.710 63.200 -1.114 0.000 1.048 107 S HN 0.577 nan 8.310 nan 0.000 0.483 108 L N 5.536 126.514 121.223 -0.409 0.000 2.315 108 L HA 0.542 4.882 4.340 0.001 0.000 0.278 108 L C -0.863 175.880 176.870 -0.211 0.000 1.088 108 L CA -0.178 54.511 54.840 -0.251 0.000 0.899 108 L CB -0.205 41.767 42.059 -0.145 0.000 1.277 108 L HN 0.646 nan 8.230 nan 0.000 0.431 109 I N 4.022 124.453 120.570 -0.231 0.000 2.587 109 I HA 0.085 4.255 4.170 0.001 0.000 0.284 109 I C 0.765 176.941 176.117 0.099 0.000 1.134 109 I CA 0.465 61.746 61.300 -0.031 0.000 1.410 109 I CB 0.115 38.150 38.000 0.058 0.000 1.392 109 I HN 0.495 nan 8.210 nan 0.000 0.545 119 P HA -0.147 nan 4.420 nan 0.000 0.225 119 P C 0.509 177.768 177.300 -0.068 0.000 0.928 119 P CA 2.321 65.386 63.100 -0.059 0.000 1.055 119 P CB 0.231 31.918 31.700 -0.021 0.000 0.635 120 A N -4.291 118.522 122.820 -0.012 0.000 2.263 120 A HA 0.041 4.361 4.320 0.001 0.000 0.150 120 A C 1.653 179.308 177.584 0.120 0.000 1.963 120 A CA 0.677 52.729 52.037 0.026 0.000 1.452 120 A CB -1.256 17.748 19.000 0.007 0.000 1.568 120 A HN 0.299 nan 8.150 nan 0.000 0.323 121 S N -0.198 115.554 115.700 0.087 0.000 2.446 121 S HA 0.048 4.518 4.470 0.001 0.000 0.225 121 S C 1.619 176.289 174.600 0.116 0.000 1.016 121 S CA 1.239 59.497 58.200 0.098 0.000 0.943 121 S CB -0.083 63.159 63.200 0.070 0.000 0.786 121 S HN 0.971 nan 8.310 nan 0.000 0.508 122 V N 1.119 121.108 119.914 0.125 0.000 2.649 122 V HA 0.191 4.312 4.120 0.001 0.000 0.248 122 V C 1.983 178.295 176.094 0.365 0.000 1.054 122 V CA 0.994 63.414 62.300 0.200 0.000 1.073 122 V CB -0.352 31.563 31.823 0.153 0.000 0.699 122 V HN 0.532 nan 8.190 nan 0.000 0.463 123 L N -0.374 121.029 121.223 0.300 0.000 2.071 123 L HA 0.050 4.391 4.340 0.001 0.000 0.201 123 L C 1.599 178.636 176.870 0.279 0.000 1.076 123 L CA 1.226 56.319 54.840 0.422 0.000 0.755 123 L CB -0.736 41.517 42.059 0.322 0.000 0.915 123 L HN 0.228 nan 8.230 nan 0.000 0.445 124 T N 0.021 114.729 114.554 0.256 0.000 2.867 124 T HA 0.091 4.442 4.350 0.001 0.000 0.290 124 T C 1.142 175.697 174.700 -0.242 0.000 1.025 124 T CA 1.160 63.261 62.100 0.000 0.000 1.146 124 T CB 0.280 69.231 68.868 0.139 0.000 1.024 124 T HN 0.727 nan 8.240 nan 0.000 0.519 125 G N 4.786 113.092 108.800 -0.823 0.000 2.245 125 G HA2 -0.278 3.683 3.960 0.001 0.000 0.264 125 G HA3 -0.278 3.683 3.960 0.001 0.000 0.264 125 G C 0.850 175.466 174.900 -0.474 0.000 0.985 125 G CA 0.502 45.023 45.100 -0.964 0.000 0.625 125 G HN 0.724 nan 8.290 nan 0.000 0.536 126 N N -0.213 118.308 118.700 -0.298 0.000 2.187 126 N HA 0.246 4.987 4.740 0.001 0.000 0.212 126 N C -0.086 175.317 175.510 -0.177 0.000 1.152 126 N CA 0.386 53.286 53.050 -0.251 0.000 0.872 126 N CB 1.442 39.741 38.487 -0.314 0.000 1.025 126 N HN 0.285 nan 8.380 nan 0.000 0.514 127 V N 2.718 122.557 119.914 -0.125 0.000 2.398 127 V HA 0.418 4.539 4.120 0.001 0.000 0.286 127 V C -0.117 175.949 176.094 -0.045 0.000 1.026 127 V CA -0.430 61.872 62.300 0.004 0.000 0.868 127 V CB 2.102 33.973 31.823 0.081 0.000 0.982 127 V HN -0.005 nan 8.190 nan 0.000 0.443 128 I N 5.781 126.386 120.570 0.060 0.000 2.509 128 I HA 0.506 4.677 4.170 0.001 0.000 0.293 128 I C -0.313 175.908 176.117 0.174 0.000 1.020 128 I CA -0.538 60.813 61.300 0.086 0.000 1.088 128 I CB 2.190 40.237 38.000 0.078 0.000 1.267 128 I HN 0.463 nan 8.210 nan 0.000 0.430 129 I N 4.807 125.468 120.570 0.150 0.000 2.328 129 I HA 0.263 4.433 4.170 0.001 0.000 0.287 129 I C 0.127 176.355 176.117 0.186 0.000 1.012 129 I CA -0.399 61.008 61.300 0.178 0.000 1.195 129 I CB 1.336 39.445 38.000 0.183 0.000 1.350 129 I HN 0.557 nan 8.210 nan 0.000 0.464 130 E N 5.222 125.541 120.200 0.199 0.000 2.129 130 E HA 0.396 4.746 4.350 0.001 0.000 0.268 130 E C -1.144 175.517 176.600 0.102 0.000 0.900 130 E CA -0.449 56.054 56.400 0.172 0.000 0.755 130 E CB 1.195 31.035 29.700 0.233 0.000 1.117 130 E HN 0.472 nan 8.360 nan 0.000 0.410 131 T N 4.871 119.471 114.554 0.077 0.000 2.779 131 T HA 0.395 4.745 4.350 0.001 0.000 0.280 131 T C -0.616 174.016 174.700 -0.114 0.000 0.987 131 T CA -0.747 61.322 62.100 -0.052 0.000 0.966 131 T CB 1.012 69.880 68.868 -0.000 0.000 0.933 131 T HN 0.317 nan 8.240 nan 0.000 0.442 132 K N 2.401 122.645 120.400 -0.259 0.000 2.345 132 K HA 0.557 4.877 4.320 0.001 0.000 0.255 132 K C -1.279 175.019 176.600 -0.504 0.000 0.934 132 K CA -0.635 55.492 56.287 -0.265 0.000 0.801 132 K CB 1.576 34.017 32.500 -0.098 0.000 1.137 132 K HN 0.418 nan 8.250 nan 0.000 0.424 133 F N 2.896 122.542 119.950 -0.507 0.000 2.458 133 F HA 0.487 5.014 4.527 0.001 0.000 0.336 133 F C -0.298 175.058 175.800 -0.740 0.000 1.114 133 F CA -0.635 56.983 58.000 -0.637 0.000 0.987 133 F CB 0.810 39.365 39.000 -0.741 0.000 1.130 133 F HN 0.316 nan 8.300 nan 0.000 0.458 134 F N 0.800 120.525 119.950 -0.375 0.000 2.593 134 F HA 0.387 4.914 4.527 0.001 0.000 0.320 134 F C -0.446 175.299 175.800 -0.093 0.000 1.060 134 F CA -1.157 56.736 58.000 -0.178 0.000 0.940 134 F CB 1.592 40.511 39.000 -0.135 0.000 1.268 134 F HN 0.223 nan 8.300 nan 0.000 0.475 135 D N 1.751 122.314 120.400 0.271 0.000 2.438 135 D HA 0.272 4.913 4.640 0.001 0.000 0.257 135 D C 0.108 176.518 176.300 0.183 0.000 1.148 135 D CA 0.152 54.319 54.000 0.278 0.000 0.902 135 D CB 0.426 41.367 40.800 0.234 0.000 1.062 135 D HN 0.568 nan 8.370 nan 0.000 0.518 136 D N 2.469 122.954 120.400 0.141 0.000 4.529 136 D HA -0.233 4.407 4.640 0.001 0.000 0.151 136 D C -0.179 176.162 176.300 0.069 0.000 0.685 136 D CA 1.366 55.410 54.000 0.073 0.000 1.198 136 D CB -0.807 40.034 40.800 0.068 0.000 0.658 136 D HN 0.445 nan 8.370 nan 0.000 0.542 137 D N -0.233 120.225 120.400 0.096 0.000 2.513 137 D HA 0.199 4.839 4.640 0.001 0.000 0.222 137 D C -0.127 176.310 176.300 0.228 0.000 1.210 137 D CA -0.290 53.787 54.000 0.129 0.000 0.825 137 D CB 0.261 41.088 40.800 0.046 0.000 1.037 137 D HN 0.221 nan 8.370 nan 0.000 0.506 138 L N 1.865 123.210 121.223 0.203 0.000 2.260 138 L HA 0.279 4.620 4.340 0.001 0.000 0.289 138 L C -0.576 176.343 176.870 0.082 0.000 1.057 138 L CA -0.665 54.252 54.840 0.129 0.000 0.811 138 L CB 0.914 43.019 42.059 0.077 0.000 1.184 138 L HN -0.187 nan 8.230 nan 0.000 0.429 139 L N 6.270 127.474 121.223 -0.031 0.000 2.485 139 L HA 0.144 4.485 4.340 0.001 0.000 0.279 139 L C 0.638 177.359 176.870 -0.248 0.000 1.124 139 L CA 0.570 55.202 54.840 -0.347 0.000 0.888 139 L CB 0.914 42.801 42.059 -0.286 0.000 1.217 139 L HN 0.672 nan 8.230 nan 0.000 0.464 140 V N 2.964 122.699 119.914 -0.298 0.000 2.599 140 V HA 0.159 4.279 4.120 0.001 0.000 0.245 140 V C 0.919 176.841 176.094 -0.286 0.000 1.046 140 V CA 1.126 63.276 62.300 -0.249 0.000 1.065 140 V CB -0.064 31.594 31.823 -0.275 0.000 0.703 140 V HN 0.857 nan 8.190 nan 0.000 0.464 141 S N -1.744 113.773 115.700 -0.305 0.000 2.558 141 S HA 0.489 4.960 4.470 0.001 0.000 0.277 141 S C -0.965 173.617 174.600 -0.030 0.000 1.143 141 S CA -0.381 57.739 58.200 -0.133 0.000 0.865 141 S CB 2.113 65.242 63.200 -0.118 0.000 1.102 141 S HN 0.204 nan 8.310 nan 0.000 0.454 142 T N 2.439 117.013 114.554 0.033 0.000 2.861 142 T HA 0.718 5.068 4.350 0.001 0.000 0.287 142 T C -1.092 173.687 174.700 0.132 0.000 1.003 142 T CA -0.569 61.564 62.100 0.055 0.000 0.977 142 T CB 1.588 70.460 68.868 0.008 0.000 0.996 142 T HN 0.602 nan 8.240 nan 0.000 0.448 143 S N 2.620 118.415 115.700 0.159 0.000 2.557 143 S HA 0.709 5.180 4.470 0.001 0.000 0.291 143 S C -1.150 173.555 174.600 0.175 0.000 1.116 143 S CA -0.863 57.445 58.200 0.181 0.000 0.992 143 S CB 0.839 64.173 63.200 0.223 0.000 1.028 143 S HN 0.622 nan 8.310 nan 0.000 0.484 144 R N 2.499 123.124 120.500 0.209 0.000 2.561 144 R HA 0.713 5.053 4.340 0.001 0.000 0.297 144 R C -1.650 174.790 176.300 0.234 0.000 0.969 144 R CA -0.792 55.422 56.100 0.190 0.000 0.879 144 R CB 2.240 32.627 30.300 0.144 0.000 1.178 144 R HN 0.449 nan 8.270 nan 0.000 0.445 145 V N 3.187 123.214 119.914 0.188 0.000 2.482 145 V HA 0.385 4.506 4.120 0.001 0.000 0.295 145 V C -0.297 175.845 176.094 0.080 0.000 1.026 145 V CA -0.831 61.577 62.300 0.179 0.000 0.856 145 V CB 1.766 33.708 31.823 0.197 0.000 1.001 145 V HN 0.628 nan 8.190 nan 0.000 0.424 146 R N 4.555 125.095 120.500 0.066 0.000 2.308 146 R HA 0.616 4.957 4.340 0.001 0.000 0.305 146 R C -1.041 175.168 176.300 -0.153 0.000 1.053 146 R CA -0.481 55.591 56.100 -0.047 0.000 0.957 146 R CB 0.755 31.061 30.300 0.011 0.000 1.022 146 R HN 0.666 nan 8.270 nan 0.000 0.461 147 L N 5.223 126.229 121.223 -0.362 0.000 2.307 147 L HA 0.449 4.790 4.340 0.001 0.000 0.282 147 L C -0.870 175.500 176.870 -0.833 0.000 1.051 147 L CA -0.537 53.994 54.840 -0.515 0.000 0.804 147 L CB 0.988 42.716 42.059 -0.552 0.000 1.197 147 L HN 0.575 nan 8.230 nan 0.000 0.431 148 F N 1.326 120.959 119.950 -0.528 0.000 2.539 148 F HA 0.358 4.885 4.527 0.001 0.000 0.328 148 F C -0.484 175.062 175.800 -0.423 0.000 1.148 148 F CA -0.581 57.191 58.000 -0.381 0.000 0.940 148 F CB 1.116 39.994 39.000 -0.204 0.000 1.194 148 F HN 0.196 nan 8.300 nan 0.000 0.438 149 Y N 3.294 123.645 120.300 0.085 0.000 2.504 149 Y HA 0.483 5.033 4.550 0.001 0.000 0.351 149 Y C 0.520 176.461 175.900 0.069 0.000 0.988 149 Y CA -0.470 57.662 58.100 0.053 0.000 1.239 149 Y CB 0.358 38.836 38.460 0.031 0.000 1.128 149 Y HN 0.464 nan 8.280 nan 0.000 0.525 150 V N 0.000 120.017 119.914 0.171 0.000 2.409 150 V HA 0.000 4.121 4.120 0.001 0.000 0.244 150 V CA 0.000 62.371 62.300 0.118 0.000 1.235 150 V CB 0.000 31.892 31.823 0.116 0.000 1.184 150 V HN 0.000 nan 8.190 nan 0.000 0.556