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 1d0i_1_K DATA FIRST_RESID 1 DATA SEQUENCE PRSLANAPIM ILNGPNLNLL GQRQPEIYGS DTLADVEALC VKAAAAHGGT DATA SEQUENCE VDFRQSNHEG ELVDWIHEAR LNHCGIVINP AAYSHTSVAI LDALNTCDGL DATA SEQUENCE PVVEVHISNI HQREPFRHHS YVSQRADGVV AGCGVQGYVF GVERIAALAG DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.308 177.300 0.013 0.000 1.155 1 P CA 0.000 63.109 63.100 0.015 0.000 0.800 1 P CB 0.000 31.707 31.700 0.011 0.000 0.726 2 R N 0.652 121.162 120.500 0.016 0.000 2.711 2 R HA 0.767 5.106 4.340 -0.001 0.000 0.284 2 R C 0.410 176.719 176.300 0.015 0.000 0.968 2 R CA -0.529 55.578 56.100 0.012 0.000 0.924 2 R CB 2.147 32.452 30.300 0.009 0.000 1.162 2 R HN 0.478 nan 8.270 nan 0.000 0.465 3 S N 1.182 116.889 115.700 0.012 0.000 2.713 3 S HA 0.231 4.700 4.470 -0.001 0.000 0.283 3 S C 0.914 175.525 174.600 0.019 0.000 1.161 3 S CA -0.712 57.498 58.200 0.016 0.000 0.999 3 S CB 0.935 64.144 63.200 0.015 0.000 1.039 3 S HN 0.464 nan 8.310 nan 0.000 0.548 4 L N 0.997 122.236 121.223 0.027 0.000 2.191 4 L HA 0.085 4.424 4.340 -0.001 0.000 0.212 4 L C 2.742 179.631 176.870 0.031 0.000 1.103 4 L CA 1.986 56.847 54.840 0.036 0.000 0.769 4 L CB -1.178 40.915 42.059 0.057 0.000 0.908 4 L HN 0.966 nan 8.230 nan 0.000 0.438 5 A N -0.900 121.936 122.820 0.026 0.000 1.970 5 A HA -0.081 4.239 4.320 -0.001 0.000 0.216 5 A C 1.895 179.482 177.584 0.006 0.000 1.170 5 A CA 1.269 53.317 52.037 0.019 0.000 0.645 5 A CB -0.290 18.721 19.000 0.018 0.000 0.816 5 A HN 0.458 nan 8.150 nan 0.000 0.447 6 N N -0.501 118.199 118.700 0.001 0.000 2.299 6 N HA 0.362 5.102 4.740 -0.001 0.000 0.187 6 N C 0.032 175.525 175.510 -0.028 0.000 1.099 6 N CA 0.995 54.038 53.050 -0.011 0.000 0.867 6 N CB 0.628 39.111 38.487 -0.007 0.000 0.974 6 N HN 0.475 nan 8.380 nan 0.000 0.477 7 A N 0.604 123.405 122.820 -0.031 0.000 2.605 7 A HA 0.549 4.869 4.320 -0.001 0.000 0.294 7 A C -2.894 174.660 177.584 -0.051 0.000 1.062 7 A CA -1.012 50.981 52.037 -0.073 0.000 0.682 7 A CB 1.495 20.437 19.000 -0.096 0.000 1.278 7 A HN -0.197 nan 8.150 nan 0.000 0.410 8 P HA 0.451 nan 4.420 nan 0.000 0.274 8 P C -0.575 176.784 177.300 0.100 0.000 1.237 8 P CA -0.095 63.007 63.100 0.002 0.000 0.793 8 P CB 0.509 32.207 31.700 -0.003 0.000 0.977 9 I N 1.610 122.252 120.570 0.120 0.000 2.416 9 I HA 0.165 4.335 4.170 -0.001 0.000 0.288 9 I C 1.054 177.274 176.117 0.172 0.000 1.051 9 I CA -0.562 60.821 61.300 0.138 0.000 1.375 9 I CB 0.482 38.542 38.000 0.100 0.000 1.407 9 I HN 0.261 nan 8.210 nan 0.000 0.516 10 M N 8.391 128.068 119.600 0.129 0.000 2.146 10 M HA 0.322 4.802 4.480 -0.001 0.000 0.352 10 M C -0.804 175.469 176.300 -0.045 0.000 1.343 10 M CA 0.264 55.537 55.300 -0.044 0.000 1.115 10 M CB 0.142 32.540 32.600 -0.337 0.000 1.657 10 M HN 0.282 nan 8.290 nan 0.000 0.471 11 I N 7.675 128.203 120.570 -0.070 0.000 2.328 11 I HA 0.299 4.469 4.170 -0.001 0.000 0.287 11 I C -0.876 175.073 176.117 -0.280 0.000 1.012 11 I CA -0.330 60.900 61.300 -0.116 0.000 1.195 11 I CB 0.182 38.133 38.000 -0.082 0.000 1.350 11 I HN 0.688 nan 8.210 nan 0.000 0.464 12 L N 6.853 127.980 121.223 -0.159 0.000 2.296 12 L HA 0.477 4.817 4.340 -0.001 0.000 0.286 12 L C -0.039 176.785 176.870 -0.078 0.000 1.023 12 L CA -0.406 54.376 54.840 -0.098 0.000 0.812 12 L CB 1.426 43.492 42.059 0.010 0.000 1.223 12 L HN 0.536 nan 8.230 nan 0.000 0.421 13 N N 2.332 120.989 118.700 -0.072 0.000 2.372 13 N HA 0.360 5.099 4.740 -0.001 0.000 0.285 13 N C 0.010 175.554 175.510 0.058 0.000 1.008 13 N CA -0.291 52.751 53.050 -0.014 0.000 0.880 13 N CB 2.739 41.187 38.487 -0.064 0.000 1.239 13 N HN 0.725 nan 8.380 nan 0.000 0.484 14 G N 1.777 110.605 108.800 0.047 0.000 2.494 14 G HA2 0.275 4.235 3.960 -0.001 0.000 0.270 14 G HA3 0.275 4.235 3.960 -0.001 0.000 0.270 14 G C -2.431 172.458 174.900 -0.018 0.000 1.423 14 G CA -0.742 44.387 45.100 0.047 0.000 1.055 14 G HN 0.288 nan 8.290 nan 0.000 0.536 15 P HA 0.054 nan 4.420 nan 0.000 0.269 15 P C -0.223 176.995 177.300 -0.136 0.000 1.209 15 P CA 0.110 63.105 63.100 -0.176 0.000 0.776 15 P CB 0.855 32.295 31.700 -0.433 0.000 0.876 16 N N 0.001 118.641 118.700 -0.100 0.000 2.961 16 N HA -0.181 4.559 4.740 -0.001 0.000 0.223 16 N C 1.142 176.591 175.510 -0.102 0.000 0.866 16 N CA 1.093 54.084 53.050 -0.099 0.000 1.030 16 N CB -1.781 36.631 38.487 -0.126 0.000 1.037 16 N HN 0.425 nan 8.380 nan 0.000 0.608 17 L N 1.931 123.109 121.223 -0.075 0.000 2.456 17 L HA -0.086 4.254 4.340 -0.001 0.000 0.224 17 L C 2.158 179.024 176.870 -0.008 0.000 1.148 17 L CA 1.229 56.039 54.840 -0.051 0.000 0.825 17 L CB -0.488 41.578 42.059 0.011 0.000 0.937 17 L HN 0.365 nan 8.230 nan 0.000 0.450 18 N N 1.114 119.818 118.700 0.007 0.000 2.289 18 N HA -0.206 4.534 4.740 -0.001 0.000 0.184 18 N C 1.451 176.962 175.510 0.000 0.000 1.016 18 N CA 1.298 54.364 53.050 0.026 0.000 0.872 18 N CB -0.398 38.112 38.487 0.038 0.000 0.973 18 N HN 0.423 nan 8.380 nan 0.000 0.433 19 L N 0.425 121.630 121.223 -0.029 0.000 2.627 19 L HA 0.230 4.569 4.340 -0.001 0.000 0.232 19 L C 0.490 177.330 176.870 -0.051 0.000 1.150 19 L CA -0.598 54.219 54.840 -0.039 0.000 0.917 19 L CB -0.315 41.714 42.059 -0.050 0.000 1.104 19 L HN 0.072 nan 8.230 nan 0.000 0.445 20 L N 1.036 122.228 121.223 -0.051 0.000 2.525 20 L HA 0.197 4.536 4.340 -0.001 0.000 0.278 20 L C 1.210 178.077 176.870 -0.006 0.000 1.218 20 L CA 1.571 56.386 54.840 -0.041 0.000 0.878 20 L CB 0.515 42.569 42.059 -0.010 0.000 1.127 20 L HN 0.334 nan 8.230 nan 0.000 0.492 21 G N 2.550 111.361 108.800 0.018 0.000 2.258 21 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.233 21 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.233 21 G C 0.812 175.723 174.900 0.019 0.000 1.006 21 G CA 0.493 45.608 45.100 0.025 0.000 0.620 21 G HN 0.633 nan 8.290 nan 0.000 0.511 22 Q N -0.271 119.534 119.800 0.009 0.000 2.391 22 Q HA 0.253 4.592 4.340 -0.001 0.000 0.211 22 Q C 1.093 177.104 176.000 0.017 0.000 0.908 22 Q CA 0.924 56.733 55.803 0.009 0.000 0.920 22 Q CB 0.381 29.119 28.738 -0.000 0.000 1.056 22 Q HN 0.661 nan 8.270 nan 0.000 0.523 23 R N 0.284 120.798 120.500 0.022 0.000 2.854 23 R HA 0.239 4.578 4.340 -0.001 0.000 0.271 23 R C -1.041 175.318 176.300 0.099 0.000 0.996 23 R CA -1.003 55.121 56.100 0.041 0.000 0.961 23 R CB -0.145 30.163 30.300 0.014 0.000 1.182 23 R HN -0.015 nan 8.270 nan 0.000 0.479 24 Q N 0.410 120.275 119.800 0.108 0.000 2.355 24 Q HA -0.153 4.187 4.340 -0.001 0.000 0.359 24 Q C -1.497 174.601 176.000 0.163 0.000 1.244 24 Q CA 0.488 56.375 55.803 0.140 0.000 1.142 24 Q CB -0.922 27.929 28.738 0.189 0.000 1.280 24 Q HN 0.602 nan 8.270 nan 0.000 0.300 25 P HA -0.123 nan 4.420 nan 0.000 0.231 25 P C 0.276 177.608 177.300 0.053 0.000 1.168 25 P CA 1.059 64.210 63.100 0.086 0.000 0.779 25 P CB 0.365 32.099 31.700 0.057 0.000 0.844 26 E N 0.333 120.554 120.200 0.035 0.000 2.072 26 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 26 E C 2.168 178.748 176.600 -0.033 0.000 0.985 26 E CA 1.043 57.445 56.400 0.004 0.000 0.801 26 E CB -1.044 28.657 29.700 0.002 0.000 0.750 26 E HN 0.281 nan 8.360 nan 0.000 0.452 27 I N -0.827 119.710 120.570 -0.055 0.000 2.270 27 I HA -0.151 4.018 4.170 -0.001 0.000 0.239 27 I C 1.559 177.477 176.117 -0.333 0.000 1.080 27 I CA 0.997 62.163 61.300 -0.223 0.000 1.383 27 I CB -0.023 37.815 38.000 -0.270 0.000 1.097 27 I HN 0.048 nan 8.210 nan 0.000 0.420 28 Y N 0.831 121.150 120.300 0.032 0.000 2.478 28 Y HA 0.363 4.913 4.550 -0.000 0.000 0.261 28 Y C 1.273 177.194 175.900 0.035 0.000 1.127 28 Y CA 0.412 58.536 58.100 0.041 0.000 1.288 28 Y CB -0.003 38.484 38.460 0.044 0.000 1.084 28 Y HN 0.246 nan 8.280 nan 0.000 0.530 29 G N -0.298 108.578 108.800 0.127 0.000 2.710 29 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.668 29 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.668 29 G C 0.417 175.364 174.900 0.079 0.000 1.320 29 G CA -0.176 44.974 45.100 0.084 0.000 0.860 29 G HN 0.066 nan 8.290 nan 0.000 0.538 30 S N 0.223 115.952 115.700 0.049 0.000 2.540 30 S HA 0.228 4.697 4.470 -0.001 0.000 0.218 30 S C 0.428 175.041 174.600 0.022 0.000 0.977 30 S CA 0.196 58.417 58.200 0.034 0.000 0.918 30 S CB 0.197 63.410 63.200 0.022 0.000 0.806 30 S HN 0.614 nan 8.310 nan 0.000 0.496 31 D N 3.278 123.692 120.400 0.023 0.000 2.362 31 D HA 0.238 4.877 4.640 -0.001 0.000 0.242 31 D C 0.704 177.005 176.300 0.002 0.000 1.132 31 D CA 0.439 54.441 54.000 0.004 0.000 0.907 31 D CB 1.217 42.017 40.800 -0.001 0.000 1.195 31 D HN 0.301 nan 8.370 nan 0.000 0.429 32 T N -1.388 113.153 114.554 -0.022 0.000 2.923 32 T HA 0.220 4.570 4.350 -0.001 0.000 0.281 32 T C 1.171 175.842 174.700 -0.049 0.000 0.995 32 T CA -0.804 61.280 62.100 -0.026 0.000 0.985 32 T CB 1.006 69.855 68.868 -0.032 0.000 1.114 32 T HN 0.083 nan 8.240 nan 0.000 0.548 33 L N 1.157 122.361 121.223 -0.032 0.000 2.131 33 L HA 0.138 4.478 4.340 -0.001 0.000 0.210 33 L C 2.791 179.567 176.870 -0.157 0.000 1.092 33 L CA 2.188 57.012 54.840 -0.025 0.000 0.759 33 L CB -1.375 40.732 42.059 0.080 0.000 0.903 33 L HN 0.954 nan 8.230 nan 0.000 0.435 34 A N -1.104 121.630 122.820 -0.144 0.000 1.933 34 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 34 A C 1.980 179.424 177.584 -0.233 0.000 1.175 34 A CA 1.761 53.670 52.037 -0.214 0.000 0.628 34 A CB -0.596 18.326 19.000 -0.130 0.000 0.814 34 A HN 0.473 nan 8.150 nan 0.000 0.444 35 D N -0.145 120.158 120.400 -0.163 0.000 2.117 35 D HA -0.103 4.537 4.640 -0.001 0.000 0.197 35 D C 2.091 178.275 176.300 -0.193 0.000 0.987 35 D CA 1.441 55.354 54.000 -0.144 0.000 0.829 35 D CB -0.384 40.363 40.800 -0.089 0.000 0.961 35 D HN 0.237 nan 8.370 nan 0.000 0.460 36 V N 1.213 120.984 119.914 -0.238 0.000 2.295 36 V HA -0.231 3.889 4.120 -0.001 0.000 0.246 36 V C 2.500 178.345 176.094 -0.415 0.000 1.049 36 V CA 1.838 63.944 62.300 -0.325 0.000 1.024 36 V CB -0.484 31.086 31.823 -0.421 0.000 0.648 36 V HN 0.220 nan 8.190 nan 0.000 0.447 37 E N 0.315 120.066 120.200 -0.749 0.000 2.110 37 E HA -0.233 4.116 4.350 -0.001 0.000 0.193 37 E C 2.184 178.520 176.600 -0.439 0.000 0.988 37 E CA 1.368 57.135 56.400 -1.057 0.000 0.804 37 E CB -0.232 28.650 29.700 -1.362 0.000 0.745 37 E HN 0.573 nan 8.360 nan 0.000 0.458 38 A N 0.861 123.494 122.820 -0.310 0.000 1.933 38 A HA -0.130 4.190 4.320 -0.001 0.000 0.218 38 A C 2.167 179.682 177.584 -0.115 0.000 1.175 38 A CA 1.015 52.947 52.037 -0.175 0.000 0.628 38 A CB -0.562 18.357 19.000 -0.136 0.000 0.814 38 A HN 0.317 nan 8.150 nan 0.000 0.444 39 L N -0.893 120.261 121.223 -0.116 0.000 2.046 39 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 39 L C 2.713 179.579 176.870 -0.007 0.000 1.077 39 L CA 1.355 56.163 54.840 -0.054 0.000 0.747 39 L CB -0.628 41.401 42.059 -0.049 0.000 0.896 39 L HN 0.491 nan 8.230 nan 0.000 0.432 40 C N -1.258 118.041 119.300 -0.002 0.000 2.446 40 C HA -0.114 4.346 4.460 -0.001 0.000 0.277 40 C C 2.807 177.832 174.990 0.058 0.000 1.275 40 C CA 0.344 59.409 59.018 0.079 0.000 1.727 40 C CB -0.498 27.340 27.740 0.163 0.000 2.010 40 C HN 0.339 nan 8.230 nan 0.000 0.486 41 V N 1.320 121.235 119.914 0.001 0.000 2.332 41 V HA -0.265 3.855 4.120 -0.001 0.000 0.248 41 V C 2.521 178.624 176.094 0.015 0.000 1.055 41 V CA 2.312 64.614 62.300 0.003 0.000 1.038 41 V CB -0.680 31.120 31.823 -0.038 0.000 0.651 41 V HN 0.602 nan 8.190 nan 0.000 0.450 42 K N 0.235 120.637 120.400 0.004 0.000 2.057 42 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 42 K C 2.146 178.771 176.600 0.041 0.000 1.049 42 K CA 1.541 57.834 56.287 0.011 0.000 0.931 42 K CB -0.326 32.173 32.500 -0.002 0.000 0.714 42 K HN 0.416 nan 8.250 nan 0.000 0.440 43 A N 0.819 123.681 122.820 0.069 0.000 1.930 43 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 43 A C 2.284 179.978 177.584 0.183 0.000 1.175 43 A CA 1.595 53.709 52.037 0.127 0.000 0.627 43 A CB -0.672 18.411 19.000 0.137 0.000 0.815 43 A HN 0.472 nan 8.150 nan 0.000 0.443 44 A N -0.133 122.771 122.820 0.140 0.000 1.930 44 A HA 0.242 4.562 4.320 -0.001 0.000 0.217 44 A C 2.448 180.106 177.584 0.122 0.000 1.175 44 A CA 1.738 53.865 52.037 0.150 0.000 0.627 44 A CB -0.889 18.174 19.000 0.105 0.000 0.815 44 A HN 0.996 nan 8.150 nan 0.000 0.443 45 A N -0.018 122.842 122.820 0.067 0.000 1.972 45 A HA 0.162 4.482 4.320 -0.001 0.000 0.219 45 A C 2.377 179.957 177.584 -0.008 0.000 1.169 45 A CA 1.835 53.889 52.037 0.027 0.000 0.635 45 A CB -0.855 18.151 19.000 0.010 0.000 0.810 45 A HN 1.073 nan 8.150 nan 0.000 0.446 46 A N -1.567 121.231 122.820 -0.037 0.000 2.125 46 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 46 A C 1.598 178.944 177.584 -0.395 0.000 1.156 46 A CA 1.223 53.145 52.037 -0.191 0.000 0.671 46 A CB -0.641 18.230 19.000 -0.215 0.000 0.794 46 A HN 0.681 nan 8.150 nan 0.000 0.459 47 H N -1.435 117.650 119.070 0.026 0.000 2.542 47 H HA 0.284 4.840 4.556 -0.001 0.000 0.283 47 H C 1.397 176.736 175.328 0.020 0.000 1.059 47 H CA 0.348 56.410 56.048 0.025 0.000 1.162 47 H CB 0.061 29.842 29.762 0.031 0.000 1.539 47 H HN 0.574 nan 8.280 nan 0.000 0.543 48 G N 1.232 110.062 108.800 0.050 0.000 2.198 48 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.260 48 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.260 48 G C 0.569 175.501 174.900 0.053 0.000 1.025 48 G CA 0.366 45.490 45.100 0.039 0.000 0.769 48 G HN 0.711 nan 8.290 nan 0.000 0.507 49 G N -1.560 107.284 108.800 0.074 0.000 3.013 49 G HA2 0.993 4.952 3.960 -0.001 0.000 0.278 49 G HA3 0.993 4.952 3.960 -0.001 0.000 0.278 49 G C -0.096 174.836 174.900 0.053 0.000 1.353 49 G CA 0.511 45.650 45.100 0.064 0.000 1.043 49 G HN 1.307 nan 8.290 nan 0.000 0.523 50 T N -2.935 111.647 114.554 0.046 0.000 2.907 50 T HA 0.753 5.102 4.350 -0.001 0.000 0.290 50 T C -0.391 174.346 174.700 0.062 0.000 1.066 50 T CA -0.384 61.741 62.100 0.041 0.000 1.012 50 T CB 1.411 70.290 68.868 0.019 0.000 1.184 50 T HN 1.582 nan 8.240 nan 0.000 0.522 51 V N -1.580 118.375 119.914 0.069 0.000 3.040 51 V HA 0.848 4.968 4.120 -0.001 0.000 0.312 51 V C -1.680 174.479 176.094 0.109 0.000 1.115 51 V CA -0.885 61.480 62.300 0.108 0.000 0.998 51 V CB 2.047 33.954 31.823 0.140 0.000 1.042 51 V HN 1.026 nan 8.190 nan 0.000 0.433 52 D N 2.319 122.799 120.400 0.133 0.000 2.408 52 D HA 0.341 4.980 4.640 -0.001 0.000 0.261 52 D C -1.439 174.896 176.300 0.059 0.000 1.190 52 D CA -0.256 53.803 54.000 0.099 0.000 0.910 52 D CB 1.006 41.910 40.800 0.173 0.000 1.097 52 D HN 0.547 nan 8.370 nan 0.000 0.522 53 F N 3.904 123.813 119.950 -0.068 0.000 2.411 53 F HA 0.494 5.021 4.527 -0.001 0.000 0.355 53 F C -0.011 175.713 175.800 -0.126 0.000 1.117 53 F CA -0.254 57.701 58.000 -0.075 0.000 1.139 53 F CB 0.474 39.441 39.000 -0.054 0.000 1.120 53 F HN 0.156 nan 8.300 nan 0.000 0.493 54 R N 4.396 124.658 120.500 -0.396 0.000 2.771 54 R HA 0.427 4.766 4.340 -0.001 0.000 0.274 54 R C -1.498 174.718 176.300 -0.140 0.000 0.987 54 R CA -1.189 54.729 56.100 -0.303 0.000 0.908 54 R CB 2.423 32.275 30.300 -0.747 0.000 1.213 54 R HN 0.513 nan 8.270 nan 0.000 0.468 55 Q N 1.461 121.343 119.800 0.136 0.000 2.359 55 Q HA 0.493 4.833 4.340 -0.001 0.000 0.274 55 Q C -1.723 174.496 176.000 0.366 0.000 1.074 55 Q CA -0.281 55.648 55.803 0.211 0.000 0.810 55 Q CB 2.746 31.565 28.738 0.134 0.000 1.342 55 Q HN 0.637 nan 8.270 nan 0.000 0.427 56 S N 2.510 118.360 115.700 0.249 0.000 2.537 56 S HA 0.433 4.902 4.470 -0.001 0.000 0.270 56 S C -0.444 174.227 174.600 0.120 0.000 1.142 56 S CA -0.492 57.799 58.200 0.152 0.000 0.870 56 S CB 0.978 64.107 63.200 -0.119 0.000 1.112 56 S HN 0.685 nan 8.310 nan 0.000 0.466 57 N N 1.761 120.541 118.700 0.133 0.000 2.398 57 N HA 0.089 4.828 4.740 -0.001 0.000 0.188 57 N C -0.454 175.075 175.510 0.033 0.000 1.122 57 N CA 0.443 53.508 53.050 0.025 0.000 0.866 57 N CB -0.041 38.398 38.487 -0.079 0.000 0.970 57 N HN 0.606 nan 8.380 nan 0.000 0.462 58 H N 0.454 119.553 119.070 0.049 0.000 2.504 58 H HA 0.084 4.640 4.556 -0.001 0.000 0.322 58 H C 0.844 176.093 175.328 -0.131 0.000 1.055 58 H CA -0.236 55.802 56.048 -0.017 0.000 1.231 58 H CB 2.121 31.801 29.762 -0.137 0.000 1.417 58 H HN 0.210 nan 8.280 nan 0.000 0.472 59 E N 3.356 123.414 120.200 -0.237 0.000 2.085 59 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 59 E C 1.995 178.393 176.600 -0.338 0.000 0.994 59 E CA 1.353 57.404 56.400 -0.581 0.000 0.801 59 E CB -0.131 29.011 29.700 -0.929 0.000 0.743 59 E HN 0.901 nan 8.360 nan 0.000 0.453 60 G N 0.666 109.320 108.800 -0.244 0.000 2.422 60 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.218 60 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.218 60 G C 1.422 176.134 174.900 -0.312 0.000 1.146 60 G CA 0.851 45.811 45.100 -0.233 0.000 0.769 60 G HN 0.431 nan 8.290 nan 0.000 0.547 61 E N -0.003 119.969 120.200 -0.380 0.000 2.072 61 E HA -0.050 4.300 4.350 -0.001 0.000 0.191 61 E C 2.479 178.555 176.600 -0.873 0.000 0.985 61 E CA 0.452 56.431 56.400 -0.701 0.000 0.801 61 E CB -0.193 29.024 29.700 -0.805 0.000 0.750 61 E HN 0.453 nan 8.360 nan 0.000 0.452 62 L N 0.246 121.147 121.223 -0.537 0.000 2.012 62 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 62 L C 2.561 179.301 176.870 -0.217 0.000 1.073 62 L CA 0.973 55.654 54.840 -0.264 0.000 0.748 62 L CB -0.592 41.398 42.059 -0.115 0.000 0.891 62 L HN 0.103 nan 8.230 nan 0.000 0.431 63 V N 0.053 119.796 119.914 -0.286 0.000 2.231 63 V HA -0.380 3.740 4.120 -0.001 0.000 0.250 63 V C 2.250 178.028 176.094 -0.527 0.000 1.058 63 V CA 2.233 64.310 62.300 -0.373 0.000 1.022 63 V CB -0.613 30.996 31.823 -0.357 0.000 0.640 63 V HN 0.474 nan 8.190 nan 0.000 0.445 64 D N -1.147 119.009 120.400 -0.407 0.000 2.116 64 D HA -0.210 4.429 4.640 -0.001 0.000 0.193 64 D C 1.926 178.225 176.300 -0.002 0.000 0.998 64 D CA 1.523 55.379 54.000 -0.239 0.000 0.836 64 D CB -0.321 40.363 40.800 -0.194 0.000 0.951 64 D HN 0.555 nan 8.370 nan 0.000 0.449 65 W N 1.010 122.225 121.300 -0.141 0.000 2.363 65 W HA 0.015 4.674 4.660 -0.001 0.000 0.296 65 W C 2.457 178.906 176.519 -0.117 0.000 1.212 65 W CA -0.026 57.253 57.345 -0.110 0.000 1.260 65 W CB -1.146 28.249 29.460 -0.108 0.000 1.131 65 W HN 0.038 nan 8.180 nan 0.000 0.530 66 I N -0.991 119.624 120.570 0.076 0.000 2.315 66 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 66 I C 2.276 178.469 176.117 0.128 0.000 1.117 66 I CA 1.468 62.793 61.300 0.042 0.000 1.404 66 I CB -0.659 37.341 38.000 0.000 0.000 1.071 66 I HN 0.053 nan 8.210 nan 0.000 0.419 67 H N -0.189 118.910 119.070 0.049 0.000 2.387 67 H HA -0.208 4.348 4.556 -0.001 0.000 0.299 67 H C 2.169 177.532 175.328 0.059 0.000 1.090 67 H CA 1.196 57.269 56.048 0.043 0.000 1.332 67 H CB 0.067 29.851 29.762 0.035 0.000 1.386 67 H HN 0.385 nan 8.280 nan 0.000 0.516 68 E N 1.155 121.477 120.200 0.203 0.000 2.153 68 E HA -0.169 4.181 4.350 -0.001 0.000 0.194 68 E C 2.355 179.052 176.600 0.162 0.000 0.988 68 E CA 0.719 57.215 56.400 0.159 0.000 0.811 68 E CB -0.020 29.771 29.700 0.151 0.000 0.746 68 E HN 0.467 nan 8.360 nan 0.000 0.466 69 A N 1.519 124.383 122.820 0.073 0.000 1.933 69 A HA -0.183 4.136 4.320 -0.001 0.000 0.218 69 A C 2.098 179.780 177.584 0.163 0.000 1.175 69 A CA 1.306 53.392 52.037 0.082 0.000 0.628 69 A CB -0.454 18.493 19.000 -0.087 0.000 0.814 69 A HN 0.226 nan 8.150 nan 0.000 0.444 70 R N -0.362 120.207 120.500 0.116 0.000 2.103 70 R HA -0.170 4.169 4.340 -0.001 0.000 0.242 70 R C 1.873 178.223 176.300 0.083 0.000 1.142 70 R CA 1.798 57.950 56.100 0.087 0.000 0.960 70 R CB -0.631 29.708 30.300 0.066 0.000 0.858 70 R HN 0.570 nan 8.270 nan 0.000 0.439 71 L N -0.320 120.961 121.223 0.097 0.000 2.168 71 L HA 0.021 4.361 4.340 -0.001 0.000 0.203 71 L C 1.583 178.494 176.870 0.069 0.000 1.078 71 L CA 0.869 55.754 54.840 0.073 0.000 0.780 71 L CB -0.217 41.886 42.059 0.073 0.000 0.939 71 L HN 0.136 nan 8.230 nan 0.000 0.451 72 N N -1.942 116.829 118.700 0.119 0.000 2.184 72 N HA 0.114 4.854 4.740 -0.001 0.000 0.206 72 N C -0.283 175.112 175.510 -0.193 0.000 1.151 72 N CA 0.090 53.143 53.050 0.005 0.000 0.878 72 N CB 0.829 39.344 38.487 0.046 0.000 1.014 72 N HN 0.344 nan 8.380 nan 0.000 0.512 73 H N -1.033 118.044 119.070 0.012 0.000 2.834 73 H HA 0.247 4.803 4.556 -0.001 0.000 0.369 73 H C 0.970 176.305 175.328 0.013 0.000 1.174 73 H CA -0.908 55.146 56.048 0.010 0.000 1.165 73 H CB 1.327 31.094 29.762 0.007 0.000 1.820 73 H HN 0.048 nan 8.280 nan 0.000 0.558 74 C N -0.826 118.546 119.300 0.120 0.000 2.799 74 C HA 0.745 5.204 4.460 -0.001 0.000 0.267 74 C C 0.966 175.999 174.990 0.071 0.000 1.257 74 C CA 0.356 59.416 59.018 0.071 0.000 1.702 74 C CB -1.067 26.699 27.740 0.043 0.000 1.934 74 C HN 0.927 nan 8.230 nan 0.000 0.594 75 G N -0.024 108.831 108.800 0.092 0.000 2.328 75 G HA2 0.502 4.462 3.960 -0.001 0.000 0.295 75 G HA3 0.502 4.462 3.960 -0.001 0.000 0.295 75 G C -1.898 173.032 174.900 0.051 0.000 1.413 75 G CA -0.708 44.427 45.100 0.058 0.000 0.817 75 G HN 0.253 nan 8.290 nan 0.000 0.546 76 I N 0.210 120.794 120.570 0.023 0.000 2.498 76 I HA 0.476 4.645 4.170 -0.001 0.000 0.290 76 I C -0.452 175.665 176.117 -0.000 0.000 1.032 76 I CA -1.181 60.118 61.300 -0.000 0.000 1.073 76 I CB 2.339 40.331 38.000 -0.014 0.000 1.251 76 I HN 0.227 nan 8.210 nan 0.000 0.426 77 V N 7.121 127.035 119.914 -0.001 0.000 2.347 77 V HA 0.447 4.566 4.120 -0.001 0.000 0.280 77 V C -0.231 175.838 176.094 -0.042 0.000 1.021 77 V CA -0.473 61.820 62.300 -0.011 0.000 0.847 77 V CB 1.793 33.638 31.823 0.036 0.000 0.990 77 V HN 0.522 nan 8.190 nan 0.000 0.444 78 I N 4.757 125.279 120.570 -0.079 0.000 2.465 78 I HA 0.536 4.706 4.170 -0.001 0.000 0.291 78 I C -0.577 175.443 176.117 -0.162 0.000 1.014 78 I CA -0.462 60.787 61.300 -0.084 0.000 1.093 78 I CB 1.751 39.722 38.000 -0.049 0.000 1.267 78 I HN 0.578 nan 8.210 nan 0.000 0.431 79 N N 9.289 127.909 118.700 -0.134 0.000 2.816 79 N HA 0.407 5.147 4.740 -0.001 0.000 0.236 79 N C -2.209 173.246 175.510 -0.093 0.000 1.076 79 N CA -2.476 50.459 53.050 -0.191 0.000 0.902 79 N CB 1.247 39.682 38.487 -0.088 0.000 1.149 79 N HN 0.334 nan 8.380 nan 0.000 0.506 80 P HA 0.043 nan 4.420 nan 0.000 0.230 80 P C 0.618 177.923 177.300 0.008 0.000 1.158 80 P CA 0.687 63.789 63.100 0.002 0.000 0.769 80 P CB 0.163 31.877 31.700 0.023 0.000 0.807 81 A N 0.674 123.497 122.820 0.006 0.000 5.481 81 A HA -0.310 4.009 4.320 -0.001 0.000 0.318 81 A C 2.051 179.629 177.584 -0.010 0.000 1.837 81 A CA 2.054 54.114 52.037 0.038 0.000 0.717 81 A CB -2.168 16.819 19.000 -0.022 0.000 1.349 81 A HN 0.314 nan 8.150 nan 0.000 0.388 82 A N -2.999 119.784 122.820 -0.062 0.000 2.024 82 A HA 0.061 4.380 4.320 -0.001 0.000 0.220 82 A C 1.768 179.343 177.584 -0.015 0.000 1.164 82 A CA 2.565 54.603 52.037 0.002 0.000 0.643 82 A CB -0.750 18.196 19.000 -0.090 0.000 0.806 82 A HN 1.163 nan 8.150 nan 0.000 0.451 83 Y N 0.674 120.975 120.300 0.001 0.000 2.497 83 Y HA -0.075 4.474 4.550 -0.001 0.000 0.292 83 Y C 2.762 178.640 175.900 -0.036 0.000 1.137 83 Y CA 0.348 58.445 58.100 -0.005 0.000 1.285 83 Y CB -0.934 37.515 38.460 -0.017 0.000 0.991 83 Y HN 0.270 nan 8.280 nan 0.000 0.556 84 S N -0.595 115.079 115.700 -0.043 0.000 2.372 84 S HA -0.227 4.242 4.470 -0.001 0.000 0.227 84 S C 1.568 176.067 174.600 -0.168 0.000 1.044 84 S CA 1.806 59.905 58.200 -0.168 0.000 1.050 84 S CB -0.393 62.581 63.200 -0.377 0.000 0.901 84 S HN 0.613 nan 8.310 nan 0.000 0.447 85 H N 0.227 119.423 119.070 0.210 0.000 2.535 85 H HA 0.128 4.683 4.556 -0.001 0.000 0.273 85 H C 2.251 177.805 175.328 0.376 0.000 0.983 85 H CA 1.608 57.790 56.048 0.224 0.000 1.238 85 H CB -0.369 29.534 29.762 0.234 0.000 1.412 85 H HN 0.635 nan 8.280 nan 0.000 0.562 86 T N -3.447 111.366 114.554 0.432 0.000 2.954 86 T HA 0.117 4.466 4.350 -0.001 0.000 0.252 86 T C 1.009 175.838 174.700 0.215 0.000 0.983 86 T CA -0.193 62.136 62.100 0.382 0.000 0.941 86 T CB 0.013 69.049 68.868 0.280 0.000 1.141 86 T HN 0.021 nan 8.240 nan 0.000 0.500 87 S N 1.579 117.379 115.700 0.167 0.000 2.464 87 S HA 0.431 4.901 4.470 -0.001 0.000 0.313 87 S C 1.171 175.633 174.600 -0.228 0.000 1.078 87 S CA -0.578 57.585 58.200 -0.063 0.000 1.096 87 S CB 0.225 63.379 63.200 -0.076 0.000 1.032 87 S HN 0.273 nan 8.310 nan 0.000 0.498 88 V N 5.112 124.752 119.914 -0.457 0.000 2.515 88 V HA -0.132 3.987 4.120 -0.001 0.000 0.250 88 V C 2.631 178.596 176.094 -0.215 0.000 1.058 88 V CA 2.063 64.088 62.300 -0.459 0.000 1.064 88 V CB -1.010 30.538 31.823 -0.458 0.000 0.675 88 V HN 0.881 nan 8.190 nan 0.000 0.461 89 A N -0.085 122.626 122.820 -0.182 0.000 1.972 89 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 89 A C 2.171 179.688 177.584 -0.111 0.000 1.169 89 A CA 1.732 53.690 52.037 -0.133 0.000 0.635 89 A CB -0.459 18.450 19.000 -0.152 0.000 0.810 89 A HN 0.514 nan 8.150 nan 0.000 0.446 90 I N -0.888 119.613 120.570 -0.115 0.000 2.286 90 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 90 I C 2.395 178.495 176.117 -0.028 0.000 1.104 90 I CA 1.016 62.271 61.300 -0.075 0.000 1.397 90 I CB -0.243 37.721 38.000 -0.060 0.000 1.072 90 I HN 0.427 nan 8.210 nan 0.000 0.417 91 L N 0.977 122.188 121.223 -0.020 0.000 1.990 91 L HA -0.285 4.054 4.340 -0.001 0.000 0.213 91 L C 1.923 178.799 176.870 0.011 0.000 1.072 91 L CA 2.128 56.977 54.840 0.015 0.000 0.755 91 L CB -0.878 41.205 42.059 0.040 0.000 0.889 91 L HN 0.187 nan 8.230 nan 0.000 0.432 92 D N -0.067 120.326 120.400 -0.011 0.000 2.117 92 D HA -0.138 4.502 4.640 -0.001 0.000 0.197 92 D C 2.236 178.561 176.300 0.041 0.000 0.987 92 D CA 1.546 55.551 54.000 0.008 0.000 0.829 92 D CB -0.326 40.468 40.800 -0.009 0.000 0.961 92 D HN 0.540 nan 8.370 nan 0.000 0.460 93 A N 0.749 123.599 122.820 0.050 0.000 1.883 93 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 93 A C 2.372 180.016 177.584 0.100 0.000 1.186 93 A CA 1.147 53.256 52.037 0.120 0.000 0.624 93 A CB -0.876 18.136 19.000 0.020 0.000 0.822 93 A HN 0.244 nan 8.150 nan 0.000 0.444 94 L N -0.429 120.826 121.223 0.054 0.000 2.141 94 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 94 L C 1.956 178.853 176.870 0.045 0.000 1.094 94 L CA 0.989 55.857 54.840 0.047 0.000 0.763 94 L CB -0.583 41.495 42.059 0.033 0.000 0.908 94 L HN 0.333 nan 8.230 nan 0.000 0.437 95 N N -0.488 118.236 118.700 0.041 0.000 2.459 95 N HA -0.112 4.628 4.740 -0.001 0.000 0.181 95 N C 1.919 177.446 175.510 0.029 0.000 1.046 95 N CA 1.580 54.651 53.050 0.034 0.000 0.904 95 N CB -0.272 38.233 38.487 0.031 0.000 0.964 95 N HN 0.431 nan 8.380 nan 0.000 0.444 96 T N -3.433 111.142 114.554 0.036 0.000 3.035 96 T HA -0.014 4.336 4.350 -0.001 0.000 0.268 96 T C 1.150 175.858 174.700 0.014 0.000 1.109 96 T CA 0.216 62.325 62.100 0.014 0.000 1.119 96 T CB -0.391 68.471 68.868 -0.011 0.000 0.900 96 T HN 0.121 nan 8.240 nan 0.000 0.503 97 C N 2.283 121.600 119.300 0.029 0.000 2.521 97 C HA 0.398 4.857 4.460 -0.001 0.000 0.291 97 C C 1.354 176.359 174.990 0.025 0.000 1.074 97 C CA -1.084 57.949 59.018 0.025 0.000 1.495 97 C CB -0.426 27.334 27.740 0.034 0.000 1.862 97 C HN 0.384 nan 8.230 nan 0.000 0.418 98 D N 2.350 122.761 120.400 0.020 0.000 2.133 98 D HA -0.100 4.539 4.640 -0.001 0.000 0.195 98 D C 2.039 178.350 176.300 0.019 0.000 0.997 98 D CA 2.004 56.015 54.000 0.019 0.000 0.840 98 D CB 0.137 40.946 40.800 0.015 0.000 0.947 98 D HN 0.834 nan 8.370 nan 0.000 0.452 99 G N 0.041 108.852 108.800 0.019 0.000 2.572 99 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.216 99 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.216 99 G C 0.703 175.616 174.900 0.021 0.000 1.133 99 G CA -0.285 44.826 45.100 0.018 0.000 0.791 99 G HN 0.154 nan 8.290 nan 0.000 0.538 100 L N 2.270 123.509 121.223 0.026 0.000 2.462 100 L HA 0.338 4.678 4.340 -0.001 0.000 0.272 100 L C -2.064 174.821 176.870 0.026 0.000 1.166 100 L CA -2.115 52.743 54.840 0.031 0.000 0.880 100 L CB 0.709 42.791 42.059 0.038 0.000 1.142 100 L HN -0.129 nan 8.230 nan 0.000 0.473 101 P HA 0.177 nan 4.420 nan 0.000 0.271 101 P C -1.263 176.047 177.300 0.018 0.000 1.226 101 P CA -0.043 63.068 63.100 0.018 0.000 0.765 101 P CB 0.898 32.607 31.700 0.015 0.000 0.835 102 V N 4.767 124.689 119.914 0.014 0.000 2.638 102 V HA 0.387 4.507 4.120 -0.001 0.000 0.306 102 V C -0.269 175.826 176.094 0.003 0.000 1.052 102 V CA -0.633 61.672 62.300 0.009 0.000 0.885 102 V CB 2.562 34.392 31.823 0.012 0.000 0.999 102 V HN 0.196 nan 8.190 nan 0.000 0.424 103 V N 3.801 123.711 119.914 -0.008 0.000 2.531 103 V HA 0.453 4.573 4.120 -0.001 0.000 0.301 103 V C -0.195 175.869 176.094 -0.049 0.000 1.034 103 V CA -0.644 61.647 62.300 -0.015 0.000 0.865 103 V CB 1.896 33.716 31.823 -0.006 0.000 0.995 103 V HN 0.951 nan 8.190 nan 0.000 0.424 104 E N 3.488 123.656 120.200 -0.052 0.000 2.249 104 E HA 0.655 5.005 4.350 -0.001 0.000 0.280 104 E C -1.589 174.907 176.600 -0.172 0.000 1.016 104 E CA -0.377 55.956 56.400 -0.112 0.000 0.830 104 E CB 1.859 31.529 29.700 -0.051 0.000 1.081 104 E HN 0.477 nan 8.360 nan 0.000 0.395 105 V N 5.045 124.752 119.914 -0.344 0.000 2.638 105 V HA 0.285 4.405 4.120 -0.001 0.000 0.306 105 V C -0.865 174.873 176.094 -0.593 0.000 1.052 105 V CA -0.816 61.243 62.300 -0.403 0.000 0.885 105 V CB 1.863 33.332 31.823 -0.590 0.000 0.999 105 V HN 0.708 nan 8.190 nan 0.000 0.424 106 H N 4.744 123.754 119.070 -0.101 0.000 2.505 106 H HA 0.486 5.041 4.556 -0.001 0.000 0.338 106 H C 0.717 176.042 175.328 -0.005 0.000 1.057 106 H CA -0.439 55.591 56.048 -0.031 0.000 1.202 106 H CB 2.540 32.289 29.762 -0.021 0.000 1.466 106 H HN 0.517 nan 8.280 nan 0.000 0.499 107 I N 1.415 122.083 120.570 0.163 0.000 2.163 107 I HA -0.197 3.973 4.170 -0.001 0.000 0.240 107 I C 1.380 177.516 176.117 0.031 0.000 1.081 107 I CA 0.944 62.335 61.300 0.152 0.000 1.353 107 I CB 0.024 38.215 38.000 0.319 0.000 1.054 107 I HN 0.423 nan 8.210 nan 0.000 0.407 108 S N 1.072 116.734 115.700 -0.063 0.000 2.632 108 S HA 0.102 4.572 4.470 -0.001 0.000 0.267 108 S C 0.192 174.742 174.600 -0.082 0.000 1.276 108 S CA -0.701 57.382 58.200 -0.195 0.000 0.998 108 S CB 0.964 63.930 63.200 -0.391 0.000 0.953 108 S HN 0.227 nan 8.310 nan 0.000 0.547 109 N N 1.399 120.039 118.700 -0.099 0.000 2.555 109 N HA 0.120 4.859 4.740 -0.001 0.000 0.244 109 N C 1.087 176.504 175.510 -0.156 0.000 1.114 109 N CA -0.741 52.265 53.050 -0.075 0.000 0.963 109 N CB -0.362 38.108 38.487 -0.028 0.000 1.276 109 N HN 0.775 nan 8.380 nan 0.000 0.510 110 I N 0.265 120.665 120.570 -0.283 0.000 2.567 110 I HA -0.164 4.005 4.170 -0.001 0.000 0.257 110 I C 0.895 176.759 176.117 -0.422 0.000 1.184 110 I CA 1.138 62.217 61.300 -0.369 0.000 1.451 110 I CB -0.257 37.452 38.000 -0.485 0.000 1.089 110 I HN 0.340 nan 8.210 nan 0.000 0.441 111 H N 1.352 120.296 119.070 -0.210 0.000 2.555 111 H HA 0.092 4.647 4.556 -0.000 0.000 0.269 111 H C 1.272 176.419 175.328 -0.301 0.000 0.988 111 H CA 0.740 56.535 56.048 -0.421 0.000 1.178 111 H CB -0.011 29.552 29.762 -0.332 0.000 1.373 111 H HN 0.654 nan 8.280 nan 0.000 0.588 112 Q N 0.264 120.021 119.800 -0.072 0.000 2.319 112 Q HA 0.140 4.479 4.340 -0.001 0.000 0.202 112 Q C 0.783 176.778 176.000 -0.009 0.000 0.896 112 Q CA -0.050 55.734 55.803 -0.031 0.000 0.942 112 Q CB 1.020 29.735 28.738 -0.039 0.000 1.083 112 Q HN 0.340 nan 8.270 nan 0.000 0.510 113 R N 0.530 121.027 120.500 -0.004 0.000 2.751 113 R HA 0.262 4.602 4.340 -0.001 0.000 0.217 113 R C -0.227 176.011 176.300 -0.103 0.000 1.436 113 R CA -0.755 55.302 56.100 -0.071 0.000 1.006 113 R CB 0.390 30.600 30.300 -0.149 0.000 2.065 113 R HN 0.006 nan 8.270 nan 0.000 0.525 114 E N 1.535 121.529 120.200 -0.344 0.000 2.418 114 E HA -0.014 4.336 4.350 -0.001 0.000 0.261 114 E C -1.864 174.262 176.600 -0.790 0.000 1.070 114 E CA -0.934 55.151 56.400 -0.526 0.000 0.931 114 E CB 0.189 29.424 29.700 -0.774 0.000 0.954 114 E HN 0.249 nan 8.360 nan 0.000 0.439 115 P HA -0.202 nan 4.420 nan 0.000 0.216 115 P C 0.797 177.691 177.300 -0.676 0.000 1.150 115 P CA 1.179 63.684 63.100 -0.992 0.000 0.843 115 P CB -0.061 31.390 31.700 -0.415 0.000 0.787 116 F N -0.808 118.936 119.950 -0.343 0.000 2.546 116 F HA 0.048 4.575 4.527 -0.001 0.000 0.298 116 F C 1.576 177.155 175.800 -0.369 0.000 1.120 116 F CA 0.527 58.380 58.000 -0.245 0.000 1.456 116 F CB -1.221 37.685 39.000 -0.157 0.000 1.088 116 F HN -0.216 nan 8.300 nan 0.000 0.572 117 R N -0.302 119.726 120.500 -0.786 0.000 2.317 117 R HA 0.103 4.442 4.340 -0.001 0.000 0.208 117 R C 1.324 177.441 176.300 -0.306 0.000 0.914 117 R CA 0.422 55.975 56.100 -0.911 0.000 1.060 117 R CB -0.659 29.209 30.300 -0.721 0.000 1.015 117 R HN 0.546 nan 8.270 nan 0.000 0.498 118 H N -0.821 118.101 119.070 -0.246 0.000 2.462 118 H HA -0.022 4.533 4.556 -0.001 0.000 0.292 118 H C 0.645 175.996 175.328 0.040 0.000 1.049 118 H CA 0.350 56.346 56.048 -0.085 0.000 1.334 118 H CB 0.258 30.030 29.762 0.017 0.000 1.404 118 H HN 0.140 nan 8.280 nan 0.000 0.544 119 H N 0.734 119.871 119.070 0.112 0.000 2.473 119 H HA 0.261 4.816 4.556 -0.001 0.000 0.327 119 H C -0.879 174.537 175.328 0.147 0.000 1.105 119 H CA -0.263 55.830 56.048 0.075 0.000 1.280 119 H CB 1.705 31.453 29.762 -0.025 0.000 1.450 119 H HN 0.051 nan 8.280 nan 0.000 0.492 120 S N 4.270 119.566 115.700 -0.673 0.000 2.519 120 S HA 0.178 4.648 4.470 -0.001 0.000 0.309 120 S C 0.113 174.288 174.600 -0.709 0.000 1.100 120 S CA -0.658 57.238 58.200 -0.506 0.000 1.059 120 S CB 0.549 63.657 63.200 -0.153 0.000 1.008 120 S HN 0.592 nan 8.310 nan 0.000 0.478 121 Y N 3.347 123.441 120.300 -0.343 0.000 2.274 121 Y HA -0.075 4.475 4.550 -0.001 0.000 0.290 121 Y C 2.351 178.226 175.900 -0.042 0.000 1.145 121 Y CA 1.203 59.248 58.100 -0.092 0.000 1.203 121 Y CB -0.394 38.091 38.460 0.041 0.000 0.984 121 Y HN 0.590 nan 8.280 nan 0.000 0.533 122 V N -1.250 118.725 119.914 0.102 0.000 2.515 122 V HA -0.252 3.868 4.120 -0.001 0.000 0.250 122 V C 2.106 178.230 176.094 0.051 0.000 1.058 122 V CA 1.942 64.284 62.300 0.071 0.000 1.064 122 V CB -0.784 31.067 31.823 0.047 0.000 0.675 122 V HN 0.337 nan 8.190 nan 0.000 0.461 123 S N 0.637 116.355 115.700 0.029 0.000 2.440 123 S HA -0.264 4.206 4.470 -0.001 0.000 0.238 123 S C 1.942 176.570 174.600 0.047 0.000 1.010 123 S CA 1.654 59.876 58.200 0.036 0.000 0.972 123 S CB -0.354 62.864 63.200 0.030 0.000 0.774 123 S HN 0.895 nan 8.310 nan 0.000 0.501 124 Q N 0.750 120.587 119.800 0.062 0.000 2.378 124 Q HA 0.045 4.385 4.340 -0.001 0.000 0.205 124 Q C 1.930 177.968 176.000 0.063 0.000 0.954 124 Q CA 0.963 56.811 55.803 0.075 0.000 0.901 124 Q CB -0.111 28.691 28.738 0.107 0.000 0.981 124 Q HN 0.325 nan 8.270 nan 0.000 0.483 125 R N 1.251 121.786 120.500 0.058 0.000 2.221 125 R HA 0.303 4.643 4.340 -0.001 0.000 0.195 125 R C 0.231 176.552 176.300 0.035 0.000 0.956 125 R CA 0.821 56.949 56.100 0.046 0.000 1.064 125 R CB -0.289 30.040 30.300 0.047 0.000 1.049 125 R HN 0.210 nan 8.270 nan 0.000 0.534 126 A N 1.586 124.426 122.820 0.033 0.000 2.540 126 A HA 0.020 4.340 4.320 -0.001 0.000 0.239 126 A C 0.253 177.850 177.584 0.022 0.000 1.061 126 A CA 0.358 52.409 52.037 0.023 0.000 0.758 126 A CB 0.078 19.089 19.000 0.019 0.000 0.991 126 A HN 0.501 nan 8.150 nan 0.000 0.502 127 D N 1.830 122.240 120.400 0.016 0.000 2.117 127 D HA -0.019 4.621 4.640 -0.001 0.000 0.197 127 D C 1.019 177.327 176.300 0.014 0.000 0.987 127 D CA 2.034 56.043 54.000 0.014 0.000 0.829 127 D CB 0.074 40.880 40.800 0.011 0.000 0.961 127 D HN 0.691 nan 8.370 nan 0.000 0.460 128 G N -0.532 108.276 108.800 0.013 0.000 2.563 128 G HA2 0.511 4.471 3.960 -0.001 0.000 0.302 128 G HA3 0.511 4.471 3.960 -0.001 0.000 0.302 128 G C -1.352 173.561 174.900 0.022 0.000 1.301 128 G CA -0.380 44.730 45.100 0.015 0.000 0.965 128 G HN -0.039 nan 8.290 nan 0.000 0.480 129 V N 1.026 120.962 119.914 0.037 0.000 2.524 129 V HA 0.467 4.586 4.120 -0.001 0.000 0.297 129 V C -0.481 175.659 176.094 0.077 0.000 1.035 129 V CA -0.708 61.628 62.300 0.060 0.000 0.867 129 V CB 1.547 33.426 31.823 0.092 0.000 1.004 129 V HN 0.595 nan 8.190 nan 0.000 0.426 130 V N 3.890 123.848 119.914 0.074 0.000 2.417 130 V HA 0.905 5.025 4.120 -0.001 0.000 0.291 130 V C 0.278 176.445 176.094 0.122 0.000 1.024 130 V CA -0.253 62.109 62.300 0.103 0.000 0.861 130 V CB 1.643 33.537 31.823 0.119 0.000 0.985 130 V HN 1.032 nan 8.190 nan 0.000 0.436 131 A N 3.183 126.089 122.820 0.143 0.000 2.449 131 A HA 0.787 5.106 4.320 -0.001 0.000 0.302 131 A C 0.751 178.397 177.584 0.104 0.000 1.048 131 A CA -0.021 52.103 52.037 0.145 0.000 0.708 131 A CB 1.601 20.680 19.000 0.132 0.000 1.274 131 A HN 1.992 nan 8.150 nan 0.000 0.410 132 G N -0.228 108.616 108.800 0.073 0.000 2.143 132 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.248 132 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.248 132 G C 0.646 175.579 174.900 0.054 0.000 0.991 132 G CA 0.499 45.623 45.100 0.039 0.000 0.689 132 G HN 1.252 nan 8.290 nan 0.000 0.522 133 C N 1.067 120.413 119.300 0.076 0.000 2.614 133 C HA 0.614 5.074 4.460 -0.001 0.000 0.299 133 C C 2.015 177.018 174.990 0.022 0.000 1.293 133 C CA 0.364 59.433 59.018 0.086 0.000 1.713 133 C CB -1.451 26.396 27.740 0.179 0.000 1.890 133 C HN 1.932 nan 8.230 nan 0.000 0.602 134 G N 1.315 110.134 108.800 0.031 0.000 2.601 134 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.252 134 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.252 134 G C 0.764 175.712 174.900 0.080 0.000 1.294 134 G CA 0.461 45.586 45.100 0.042 0.000 0.912 134 G HN 0.968 nan 8.290 nan 0.000 0.574 135 V N -1.865 118.110 119.914 0.103 0.000 2.913 135 V HA -0.030 4.090 4.120 -0.001 0.000 0.260 135 V C 2.490 178.644 176.094 0.099 0.000 1.098 135 V CA 2.887 65.292 62.300 0.175 0.000 1.121 135 V CB -0.594 31.275 31.823 0.077 0.000 0.714 135 V HN 0.876 nan 8.190 nan 0.000 0.487 136 Q N 1.400 121.157 119.800 -0.073 0.000 2.234 136 Q HA -0.107 4.233 4.340 -0.001 0.000 0.206 136 Q C 2.158 177.820 176.000 -0.563 0.000 0.980 136 Q CA 1.904 57.519 55.803 -0.313 0.000 0.869 136 Q CB -0.631 27.869 28.738 -0.396 0.000 0.912 136 Q HN 0.730 nan 8.270 nan 0.000 0.436 137 G N -0.647 107.967 108.800 -0.310 0.000 2.448 137 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 137 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 137 G C 0.709 175.531 174.900 -0.129 0.000 1.127 137 G CA 0.681 45.653 45.100 -0.213 0.000 0.766 137 G HN 0.414 nan 8.290 nan 0.000 0.552 138 Y N 0.193 120.438 120.300 -0.092 0.000 2.314 138 Y HA -0.016 4.534 4.550 -0.001 0.000 0.293 138 Y C 2.892 178.786 175.900 -0.010 0.000 1.129 138 Y CA 0.552 58.645 58.100 -0.013 0.000 1.201 138 Y CB -0.149 38.331 38.460 0.033 0.000 0.999 138 Y HN 0.064 nan 8.280 nan 0.000 0.541 139 V N -0.882 119.065 119.914 0.055 0.000 2.358 139 V HA -0.268 3.852 4.120 -0.001 0.000 0.246 139 V C 1.988 178.182 176.094 0.168 0.000 1.047 139 V CA 1.481 63.809 62.300 0.048 0.000 1.035 139 V CB -0.709 31.085 31.823 -0.049 0.000 0.658 139 V HN 0.236 nan 8.190 nan 0.000 0.452 140 F N 1.588 121.580 119.950 0.068 0.000 2.134 140 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 140 F C 2.463 178.272 175.800 0.016 0.000 1.097 140 F CA 1.028 59.048 58.000 0.034 0.000 1.264 140 F CB -1.793 37.220 39.000 0.022 0.000 1.001 140 F HN 0.201 nan 8.300 nan 0.000 0.479 141 G N 0.307 109.216 108.800 0.181 0.000 2.514 141 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 141 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 141 G C 1.947 176.895 174.900 0.080 0.000 1.198 141 G CA 1.524 46.673 45.100 0.083 0.000 0.780 141 G HN 0.261 nan 8.290 nan 0.000 0.565 142 V N 0.894 120.870 119.914 0.104 0.000 2.332 142 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 142 V C 2.710 178.817 176.094 0.021 0.000 1.055 142 V CA 2.375 64.723 62.300 0.081 0.000 1.038 142 V CB -0.609 31.285 31.823 0.119 0.000 0.651 142 V HN 0.505 nan 8.190 nan 0.000 0.450 143 E N -0.165 120.065 120.200 0.051 0.000 2.118 143 E HA -0.287 4.063 4.350 -0.001 0.000 0.195 143 E C 2.358 178.919 176.600 -0.066 0.000 0.992 143 E CA 1.462 57.843 56.400 -0.032 0.000 0.804 143 E CB -0.173 29.586 29.700 0.099 0.000 0.741 143 E HN 0.436 nan 8.360 nan 0.000 0.458 144 R N 0.876 121.375 120.500 -0.002 0.000 2.093 144 R HA -0.057 4.282 4.340 -0.001 0.000 0.224 144 R C 2.027 178.310 176.300 -0.028 0.000 1.101 144 R CA 0.864 56.955 56.100 -0.015 0.000 0.979 144 R CB -0.155 30.150 30.300 0.008 0.000 0.877 144 R HN 0.068 nan 8.270 nan 0.000 0.441 145 I N 1.093 121.651 120.570 -0.020 0.000 2.286 145 I HA -0.163 4.007 4.170 -0.001 0.000 0.248 145 I C 2.219 178.308 176.117 -0.046 0.000 1.115 145 I CA 1.540 62.830 61.300 -0.017 0.000 1.392 145 I CB -1.447 36.556 38.000 0.006 0.000 1.065 145 I HN 0.333 nan 8.210 nan 0.000 0.418 146 A N 1.018 123.772 122.820 -0.111 0.000 1.877 146 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 146 A C 2.606 180.116 177.584 -0.123 0.000 1.186 146 A CA 2.109 54.039 52.037 -0.179 0.000 0.620 146 A CB -0.796 17.896 19.000 -0.513 0.000 0.822 146 A HN 0.415 nan 8.150 nan 0.000 0.443 147 A N -0.395 122.357 122.820 -0.113 0.000 1.877 147 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 147 A C 2.195 179.762 177.584 -0.029 0.000 1.186 147 A CA 1.589 53.592 52.037 -0.056 0.000 0.620 147 A CB -0.592 18.382 19.000 -0.043 0.000 0.822 147 A HN 0.475 nan 8.150 nan 0.000 0.443 148 L N -1.148 120.060 121.223 -0.024 0.000 2.109 148 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 148 L C 2.976 179.844 176.870 -0.003 0.000 1.086 148 L CA 0.914 55.748 54.840 -0.010 0.000 0.760 148 L CB -0.399 41.657 42.059 -0.005 0.000 0.910 148 L HN 0.437 nan 8.230 nan 0.000 0.437 149 A N -0.147 122.670 122.820 -0.006 0.000 2.067 149 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 149 A C 2.240 179.827 177.584 0.005 0.000 1.156 149 A CA 1.258 53.297 52.037 0.004 0.000 0.683 149 A CB -0.714 18.290 19.000 0.006 0.000 0.808 149 A HN 0.417 nan 8.150 nan 0.000 0.455 150 G N -0.804 107.997 108.800 0.001 0.000 2.712 150 G HA2 0.383 4.343 3.960 -0.001 0.000 0.212 150 G HA3 0.383 4.343 3.960 -0.001 0.000 0.212 150 G C 0.785 175.691 174.900 0.009 0.000 1.142 150 G CA 0.733 45.838 45.100 0.009 0.000 0.789 150 G HN 0.736 nan 8.290 nan 0.000 0.535 151 A N 0.000 122.823 122.820 0.005 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 151 A CA 0.000 52.041 52.037 0.006 0.000 0.836 151 A CB 0.000 19.002 19.000 0.003 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486