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 2w9s_1_C DATA FIRST_RESID 1 DATA SEQUENCE TLSIIVAHDK QRVIGYQNQL PWHLPNDLKH IKQLTTGNTL VMARKTFESI DATA SEQUENCE GKPLPNRRNV VLTNQASFHH EGVDVINSLD EIKELSGHVF IFGGQTLYEA DATA SEQUENCE MIDQVDDMYI TVIDGKFQGD TFFPPYTFED WEVESSVEGQ LDEKNTIPHT DATA SEQUENCE FLHLVRR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.641 174.700 -0.099 0.000 1.109 1 T CA 0.000 61.975 62.100 -0.208 0.000 1.349 1 T CB 0.000 68.544 68.868 -0.539 0.000 0.612 2 L N 2.872 124.076 121.223 -0.031 0.000 2.305 2 L HA 0.846 5.188 4.340 0.003 0.000 0.284 2 L C -0.684 176.209 176.870 0.039 0.000 1.013 2 L CA 0.192 55.042 54.840 0.017 0.000 0.819 2 L CB 1.424 43.508 42.059 0.041 0.000 1.227 2 L HN 0.667 nan 8.230 nan 0.000 0.417 3 S N 5.315 121.014 115.700 -0.001 0.000 2.521 3 S HA 0.617 5.088 4.470 0.003 0.000 0.295 3 S C -0.262 174.442 174.600 0.173 0.000 1.098 3 S CA -0.523 57.712 58.200 0.058 0.000 0.999 3 S CB 1.433 64.598 63.200 -0.058 0.000 1.034 3 S HN 0.549 nan 8.310 nan 0.000 0.483 4 I N 2.792 123.496 120.570 0.224 0.000 2.581 4 I HA 0.389 4.561 4.170 0.003 0.000 0.288 4 I C -0.314 176.022 176.117 0.365 0.000 1.047 4 I CA -0.157 61.330 61.300 0.312 0.000 1.374 4 I CB 0.736 38.884 38.000 0.246 0.000 1.423 4 I HN 0.526 nan 8.210 nan 0.000 0.549 5 I N 6.801 127.622 120.570 0.418 0.000 2.499 5 I HA 0.605 4.777 4.170 0.003 0.000 0.288 5 I C -1.544 174.648 176.117 0.125 0.000 1.048 5 I CA -0.411 61.074 61.300 0.308 0.000 1.062 5 I CB 1.723 39.943 38.000 0.367 0.000 1.238 5 I HN 0.343 nan 8.210 nan 0.000 0.426 6 V N 6.399 126.262 119.914 -0.085 0.000 3.147 6 V HA 0.888 5.010 4.120 0.003 0.000 0.299 6 V C -1.427 174.549 176.094 -0.197 0.000 1.302 6 V CA -0.172 61.990 62.300 -0.230 0.000 1.015 6 V CB 2.234 33.575 31.823 -0.804 0.000 1.086 6 V HN 0.869 nan 8.190 nan 0.000 0.437 7 A N 3.349 126.124 122.820 -0.077 0.000 2.343 7 A HA 1.001 5.323 4.320 0.003 0.000 0.316 7 A C -1.032 176.605 177.584 0.089 0.000 1.104 7 A CA -0.097 51.904 52.037 -0.060 0.000 0.768 7 A CB 1.007 20.070 19.000 0.105 0.000 1.213 7 A HN 1.879 nan 8.150 nan 0.000 0.456 8 H N -0.073 118.939 119.070 -0.096 0.000 3.016 8 H HA 0.726 5.283 4.556 0.003 0.000 0.362 8 H C -0.889 174.354 175.328 -0.142 0.000 1.233 8 H CA -0.635 55.434 56.048 0.035 0.000 1.124 8 H CB 0.994 30.795 29.762 0.064 0.000 1.850 8 H HN 0.522 nan 8.280 nan 0.000 0.549 9 D N 0.296 120.837 120.400 0.235 0.000 2.506 9 D HA 0.151 4.792 4.640 0.003 0.000 0.272 9 D C 0.555 177.024 176.300 0.282 0.000 1.214 9 D CA -0.787 53.291 54.000 0.131 0.000 1.067 9 D CB 0.815 41.792 40.800 0.295 0.000 1.117 9 D HN 0.445 nan 8.370 nan 0.000 0.578 10 K N -0.750 119.752 120.400 0.169 0.000 2.362 10 K HA -0.079 4.242 4.320 0.003 0.000 0.200 10 K C 1.601 178.272 176.600 0.119 0.000 1.046 10 K CA 0.908 57.276 56.287 0.133 0.000 0.952 10 K CB -0.179 32.360 32.500 0.066 0.000 0.753 10 K HN 0.542 nan 8.250 nan 0.000 0.466 11 Q N -0.003 119.879 119.800 0.137 0.000 2.403 11 Q HA 0.154 4.496 4.340 0.003 0.000 0.203 11 Q C -0.287 175.769 176.000 0.093 0.000 0.932 11 Q CA -0.167 55.696 55.803 0.099 0.000 0.945 11 Q CB 0.286 29.091 28.738 0.113 0.000 1.045 11 Q HN 0.126 nan 8.270 nan 0.000 0.511 12 R N -0.440 120.114 120.500 0.090 0.000 3.770 12 R HA -0.151 4.190 4.340 0.003 0.000 0.305 12 R C -0.712 175.728 176.300 0.234 0.000 1.184 12 R CA 0.176 56.270 56.100 -0.009 0.000 0.823 12 R CB -2.281 27.960 30.300 -0.098 0.000 1.285 12 R HN 0.074 nan 8.270 nan 0.000 0.499 13 V N 1.750 121.844 119.914 0.300 0.000 2.655 13 V HA 0.013 4.135 4.120 0.003 0.000 0.300 13 V C 1.777 178.124 176.094 0.421 0.000 1.044 13 V CA 1.177 63.684 62.300 0.346 0.000 1.095 13 V CB 1.049 33.078 31.823 0.344 0.000 0.952 13 V HN 0.386 nan 8.190 nan 0.000 0.485 14 I N 1.187 121.946 120.570 0.315 0.000 4.403 14 I HA 0.684 4.856 4.170 0.003 0.000 0.331 14 I C 0.653 176.766 176.117 -0.007 0.000 1.327 14 I CA 0.187 61.635 61.300 0.247 0.000 1.175 14 I CB 0.864 39.023 38.000 0.265 0.000 1.165 14 I HN 0.627 nan 8.210 nan 0.000 0.413 15 G N 0.430 109.242 108.800 0.020 0.000 2.673 15 G HA2 0.518 4.480 3.960 0.003 0.000 0.292 15 G HA3 0.518 4.480 3.960 0.003 0.000 0.292 15 G C -2.598 172.357 174.900 0.092 0.000 1.450 15 G CA -0.456 44.617 45.100 -0.047 0.000 0.837 15 G HN 0.085 nan 8.290 nan 0.000 0.505 16 Y N 0.343 120.581 120.300 -0.102 0.000 2.399 16 Y HA 0.438 4.989 4.550 0.003 0.000 0.327 16 Y C 0.420 176.291 175.900 -0.049 0.000 1.111 16 Y CA -0.514 57.561 58.100 -0.042 0.000 1.047 16 Y CB 1.671 40.119 38.460 -0.020 0.000 1.259 16 Y HN 0.840 nan 8.280 nan 0.000 0.434 17 Q N 4.357 123.820 119.800 -0.562 0.000 2.453 17 Q HA -0.350 3.992 4.340 0.003 0.000 0.294 17 Q C 0.104 175.970 176.000 -0.224 0.000 1.295 17 Q CA 1.150 56.678 55.803 -0.458 0.000 0.853 17 Q CB -1.161 27.216 28.738 -0.602 0.000 1.193 17 Q HN 0.834 nan 8.270 nan 0.000 0.461 18 N N -0.492 118.115 118.700 -0.155 0.000 2.741 18 N HA -0.206 4.536 4.740 0.003 0.000 0.250 18 N C -0.946 174.494 175.510 -0.117 0.000 1.115 18 N CA 2.088 55.070 53.050 -0.113 0.000 0.724 18 N CB -0.221 38.208 38.487 -0.097 0.000 1.090 18 N HN 0.656 nan 8.380 nan 0.000 0.558 19 Q N -0.773 118.950 119.800 -0.128 0.000 2.528 19 Q HA 0.598 4.940 4.340 0.003 0.000 0.289 19 Q C -0.351 175.521 176.000 -0.215 0.000 1.091 19 Q CA -0.955 54.760 55.803 -0.147 0.000 0.797 19 Q CB 1.388 30.051 28.738 -0.124 0.000 1.466 19 Q HN 0.131 nan 8.270 nan 0.000 0.436 20 L N 2.053 123.092 121.223 -0.307 0.000 2.380 20 L HA 0.168 4.510 4.340 0.003 0.000 0.273 20 L C -1.641 174.847 176.870 -0.637 0.000 1.138 20 L CA -1.354 53.122 54.840 -0.606 0.000 0.832 20 L CB 0.246 41.894 42.059 -0.684 0.000 1.124 20 L HN 0.492 nan 8.230 nan 0.000 0.454 21 P HA -0.106 nan 4.420 nan 0.000 0.215 21 P C -0.539 176.533 177.300 -0.380 0.000 1.157 21 P CA 0.863 63.679 63.100 -0.472 0.000 0.863 21 P CB 0.070 31.550 31.700 -0.367 0.000 0.787 22 W N -1.054 120.031 121.300 -0.358 0.000 2.415 22 W HA 0.579 5.241 4.660 0.002 0.000 0.355 22 W C -0.261 176.220 176.519 -0.063 0.000 1.161 22 W CA -0.982 56.187 57.345 -0.292 0.000 1.315 22 W CB -0.423 28.672 29.460 -0.608 0.000 1.261 22 W HN -0.094 nan 8.180 nan 0.000 0.636 23 H N 1.975 121.145 119.070 0.167 0.000 2.638 23 H HA 0.518 5.076 4.556 0.003 0.000 0.317 23 H C -1.686 173.725 175.328 0.137 0.000 1.006 23 H CA -1.216 54.899 56.048 0.111 0.000 1.222 23 H CB 1.090 30.884 29.762 0.054 0.000 1.419 23 H HN 0.518 nan 8.280 nan 0.000 0.489 24 L N 8.833 129.952 121.223 -0.172 0.000 2.462 24 L HA 0.404 4.746 4.340 0.003 0.000 0.255 24 L C -2.200 174.487 176.870 -0.304 0.000 1.076 24 L CA -1.938 52.749 54.840 -0.256 0.000 0.920 24 L CB 1.760 43.667 42.059 -0.253 0.000 1.214 24 L HN 0.516 nan 8.230 nan 0.000 0.472 25 P HA -0.126 nan 4.420 nan 0.000 0.216 25 P C 1.090 178.340 177.300 -0.084 0.000 1.150 25 P CA 1.128 64.094 63.100 -0.224 0.000 0.843 25 P CB 0.332 31.933 31.700 -0.165 0.000 0.787 26 N N -0.609 118.051 118.700 -0.067 0.000 2.309 26 N HA -0.164 4.578 4.740 0.003 0.000 0.182 26 N C 1.429 177.020 175.510 0.135 0.000 1.018 26 N CA 1.267 54.359 53.050 0.070 0.000 0.876 26 N CB -0.741 37.864 38.487 0.197 0.000 0.972 26 N HN 0.022 nan 8.380 nan 0.000 0.434 27 D N -0.451 119.963 120.400 0.022 0.000 2.117 27 D HA -0.051 4.591 4.640 0.003 0.000 0.198 27 D C 1.966 178.334 176.300 0.113 0.000 0.982 27 D CA 0.838 54.913 54.000 0.125 0.000 0.828 27 D CB -0.051 40.752 40.800 0.005 0.000 0.967 27 D HN 0.258 nan 8.370 nan 0.000 0.464 28 L N 0.087 121.334 121.223 0.040 0.000 2.083 28 L HA -0.115 4.227 4.340 0.003 0.000 0.209 28 L C 2.605 179.484 176.870 0.015 0.000 1.083 28 L CA 1.043 55.902 54.840 0.032 0.000 0.752 28 L CB -0.559 41.514 42.059 0.023 0.000 0.899 28 L HN 0.099 nan 8.230 nan 0.000 0.433 29 K N -0.219 120.191 120.400 0.017 0.000 2.057 29 K HA -0.270 4.052 4.320 0.003 0.000 0.207 29 K C 2.215 178.788 176.600 -0.044 0.000 1.049 29 K CA 1.694 57.975 56.287 -0.010 0.000 0.931 29 K CB -0.103 32.401 32.500 0.006 0.000 0.714 29 K HN 0.274 nan 8.250 nan 0.000 0.440 30 H N 0.357 119.334 119.070 -0.155 0.000 2.321 30 H HA -0.100 4.458 4.556 0.003 0.000 0.300 30 H C 1.821 176.990 175.328 -0.264 0.000 1.087 30 H CA 1.906 57.773 56.048 -0.303 0.000 1.319 30 H CB -0.136 29.370 29.762 -0.427 0.000 1.379 30 H HN 0.126 nan 8.280 nan 0.000 0.501 31 I N 1.133 121.588 120.570 -0.191 0.000 2.145 31 I HA -0.299 3.873 4.170 0.003 0.000 0.244 31 I C 2.534 178.489 176.117 -0.271 0.000 1.075 31 I CA 1.887 63.061 61.300 -0.210 0.000 1.332 31 I CB -0.708 37.289 38.000 -0.004 0.000 1.033 31 I HN 0.344 nan 8.210 nan 0.000 0.410 32 K N -0.049 120.238 120.400 -0.188 0.000 2.057 32 K HA -0.193 4.129 4.320 0.003 0.000 0.206 32 K C 2.093 178.550 176.600 -0.240 0.000 1.050 32 K CA 1.382 57.559 56.287 -0.182 0.000 0.935 32 K CB -0.133 32.301 32.500 -0.109 0.000 0.715 32 K HN 0.380 nan 8.250 nan 0.000 0.439 33 Q N 0.205 119.848 119.800 -0.262 0.000 2.084 33 Q HA -0.135 4.207 4.340 0.003 0.000 0.202 33 Q C 2.144 177.935 176.000 -0.348 0.000 0.978 33 Q CA 1.585 57.230 55.803 -0.264 0.000 0.844 33 Q CB -0.024 28.558 28.738 -0.261 0.000 0.898 33 Q HN 0.341 nan 8.270 nan 0.000 0.426 34 L N -0.316 120.591 121.223 -0.527 0.000 2.162 34 L HA -0.064 4.277 4.340 0.003 0.000 0.205 34 L C 2.386 178.829 176.870 -0.710 0.000 1.086 34 L CA 1.422 55.872 54.840 -0.650 0.000 0.778 34 L CB -0.148 41.331 42.059 -0.966 0.000 0.928 34 L HN 0.342 nan 8.230 nan 0.000 0.446 35 T N -5.727 108.376 114.554 -0.751 0.000 3.022 35 T HA 0.069 4.421 4.350 0.003 0.000 0.250 35 T C 0.900 175.372 174.700 -0.381 0.000 1.060 35 T CA -0.172 61.444 62.100 -0.807 0.000 1.013 35 T CB -0.278 68.069 68.868 -0.869 0.000 0.982 35 T HN -0.036 nan 8.240 nan 0.000 0.508 36 T N 2.369 116.755 114.554 -0.280 0.000 2.908 36 T HA 0.405 4.757 4.350 0.003 0.000 0.301 36 T C 1.514 176.146 174.700 -0.113 0.000 1.019 36 T CA 1.143 63.142 62.100 -0.170 0.000 1.152 36 T CB 0.048 68.836 68.868 -0.134 0.000 0.966 36 T HN 0.815 nan 8.240 nan 0.000 0.540 37 G N 3.299 112.051 108.800 -0.080 0.000 2.184 37 G HA2 -0.267 3.695 3.960 0.003 0.000 0.264 37 G HA3 -0.267 3.695 3.960 0.003 0.000 0.264 37 G C 0.171 175.066 174.900 -0.008 0.000 0.975 37 G CA 0.417 45.495 45.100 -0.036 0.000 0.642 37 G HN 0.732 nan 8.290 nan 0.000 0.536 38 N N -1.232 117.457 118.700 -0.019 0.000 2.989 38 N HA 0.714 5.456 4.740 0.003 0.000 0.338 38 N C -0.608 174.922 175.510 0.034 0.000 1.369 38 N CA -0.384 52.700 53.050 0.057 0.000 0.794 38 N CB 1.029 39.606 38.487 0.151 0.000 1.359 38 N HN 0.050 nan 8.380 nan 0.000 0.609 39 T N 0.953 115.567 114.554 0.100 0.000 2.829 39 T HA 0.477 4.829 4.350 0.003 0.000 0.280 39 T C -0.829 173.907 174.700 0.059 0.000 0.999 39 T CA -0.545 61.583 62.100 0.047 0.000 0.983 39 T CB 0.578 69.477 68.868 0.051 0.000 0.968 39 T HN 0.149 nan 8.240 nan 0.000 0.446 40 L N 2.896 124.081 121.223 -0.063 0.000 2.296 40 L HA 0.619 4.961 4.340 0.003 0.000 0.286 40 L C -0.546 176.298 176.870 -0.043 0.000 1.023 40 L CA -1.134 53.631 54.840 -0.124 0.000 0.812 40 L CB 1.597 43.377 42.059 -0.465 0.000 1.223 40 L HN 0.311 nan 8.230 nan 0.000 0.421 41 V N 5.047 124.989 119.914 0.046 0.000 2.350 41 V HA 0.450 4.572 4.120 0.003 0.000 0.276 41 V C 0.211 176.353 176.094 0.079 0.000 1.028 41 V CA -0.404 61.919 62.300 0.039 0.000 0.860 41 V CB 1.401 33.253 31.823 0.047 0.000 0.990 41 V HN 0.779 nan 8.190 nan 0.000 0.453 42 M N 4.223 123.851 119.600 0.047 0.000 2.464 42 M HA 0.940 5.421 4.480 0.003 0.000 0.308 42 M C -0.374 175.920 176.300 -0.009 0.000 1.127 42 M CA -0.572 54.776 55.300 0.080 0.000 0.913 42 M CB 2.182 34.910 32.600 0.214 0.000 1.689 42 M HN 0.507 nan 8.290 nan 0.000 0.445 43 A N 2.697 125.490 122.820 -0.044 0.000 2.296 43 A HA 0.417 4.738 4.320 0.003 0.000 0.264 43 A C 1.048 178.592 177.584 -0.066 0.000 1.097 43 A CA -0.545 51.441 52.037 -0.085 0.000 0.811 43 A CB 0.550 19.486 19.000 -0.106 0.000 1.072 43 A HN 1.052 nan 8.150 nan 0.000 0.495 44 R N 0.084 120.512 120.500 -0.120 0.000 2.075 44 R HA -0.099 4.243 4.340 0.003 0.000 0.232 44 R C 1.609 177.915 176.300 0.009 0.000 1.126 44 R CA 1.997 58.017 56.100 -0.132 0.000 0.963 44 R CB -0.356 29.789 30.300 -0.259 0.000 0.858 44 R HN 0.816 nan 8.270 nan 0.000 0.435 45 K N -0.735 119.654 120.400 -0.018 0.000 2.097 45 K HA -0.040 4.282 4.320 0.003 0.000 0.205 45 K C 2.058 178.654 176.600 -0.007 0.000 1.050 45 K CA 1.729 58.011 56.287 -0.008 0.000 0.938 45 K CB -0.080 32.401 32.500 -0.032 0.000 0.718 45 K HN 0.162 nan 8.250 nan 0.000 0.442 46 T N 1.359 115.911 114.554 -0.004 0.000 2.708 46 T HA -0.172 4.180 4.350 0.003 0.000 0.266 46 T C 1.466 176.193 174.700 0.046 0.000 1.037 46 T CA 1.336 63.439 62.100 0.004 0.000 1.146 46 T CB -0.358 68.512 68.868 0.003 0.000 0.865 46 T HN 0.202 nan 8.240 nan 0.000 0.435 47 F N 2.226 122.159 119.950 -0.029 0.000 2.095 47 F HA -0.099 4.431 4.527 0.005 0.000 0.298 47 F C 2.229 178.016 175.800 -0.022 0.000 1.104 47 F CA 1.414 59.400 58.000 -0.022 0.000 1.232 47 F CB -0.364 38.611 39.000 -0.042 0.000 0.987 47 F HN 0.209 nan 8.300 nan 0.000 0.475 48 E N -0.783 119.375 120.200 -0.070 0.000 2.204 48 E HA -0.190 4.162 4.350 0.003 0.000 0.194 48 E C 2.368 178.853 176.600 -0.192 0.000 0.989 48 E CA 1.075 57.378 56.400 -0.161 0.000 0.824 48 E CB -0.359 29.360 29.700 0.031 0.000 0.756 48 E HN 0.400 nan 8.360 nan 0.000 0.477 49 S N 0.907 116.523 115.700 -0.140 0.000 2.356 49 S HA -0.135 4.337 4.470 0.003 0.000 0.223 49 S C 2.009 176.512 174.600 -0.161 0.000 1.032 49 S CA 0.858 58.980 58.200 -0.130 0.000 1.005 49 S CB -0.126 63.013 63.200 -0.101 0.000 0.867 49 S HN 0.172 nan 8.310 nan 0.000 0.449 50 I N 0.526 120.982 120.570 -0.190 0.000 2.252 50 I HA 0.042 4.214 4.170 0.003 0.000 0.245 50 I C 2.232 178.179 176.117 -0.284 0.000 1.102 50 I CA 1.014 62.203 61.300 -0.186 0.000 1.385 50 I CB -0.521 37.411 38.000 -0.113 0.000 1.064 50 I HN 0.598 nan 8.210 nan 0.000 0.414 51 G N 1.234 109.721 108.800 -0.521 0.000 2.234 51 G HA2 -0.271 3.690 3.960 0.003 0.000 0.235 51 G HA3 -0.271 3.690 3.960 0.003 0.000 0.235 51 G C 0.305 174.885 174.900 -0.534 0.000 0.997 51 G CA 0.385 45.192 45.100 -0.489 0.000 0.623 51 G HN 0.554 nan 8.290 nan 0.000 0.514 52 K N -0.362 119.727 120.400 -0.518 0.000 2.568 52 K HA 0.696 5.018 4.320 0.003 0.000 0.273 52 K C -3.303 173.261 176.600 -0.060 0.000 0.951 52 K CA -1.918 54.233 56.287 -0.226 0.000 0.854 52 K CB 2.431 34.906 32.500 -0.041 0.000 1.424 52 K HN 0.031 nan 8.250 nan 0.000 0.427 53 P HA 0.095 nan 4.420 nan 0.000 0.272 53 P C -0.842 176.485 177.300 0.045 0.000 1.230 53 P CA -0.449 62.744 63.100 0.156 0.000 0.788 53 P CB 0.365 32.149 31.700 0.140 0.000 0.949 54 L N 3.698 124.920 121.223 -0.002 0.000 2.326 54 L HA 0.397 4.739 4.340 0.003 0.000 0.278 54 L C -1.956 174.888 176.870 -0.043 0.000 1.092 54 L CA -1.662 53.157 54.840 -0.036 0.000 0.810 54 L CB -0.389 41.618 42.059 -0.086 0.000 1.153 54 L HN 0.261 nan 8.230 nan 0.000 0.439 55 P HA 0.069 nan 4.420 nan 0.000 0.267 55 P C -0.139 177.132 177.300 -0.050 0.000 1.200 55 P CA 0.256 63.339 63.100 -0.029 0.000 0.772 55 P CB 0.298 31.983 31.700 -0.025 0.000 0.855 56 N N -0.154 118.521 118.700 -0.041 0.000 2.818 56 N HA -0.170 4.572 4.740 0.003 0.000 0.250 56 N C -0.189 175.281 175.510 -0.068 0.000 1.108 56 N CA 1.135 54.156 53.050 -0.049 0.000 0.745 56 N CB -0.976 37.480 38.487 -0.052 0.000 1.104 56 N HN 0.651 nan 8.380 nan 0.000 0.557 57 R N -1.520 118.936 120.500 -0.073 0.000 2.733 57 R HA 0.475 4.817 4.340 0.003 0.000 0.272 57 R C -0.762 175.499 176.300 -0.066 0.000 1.029 57 R CA -0.968 55.084 56.100 -0.081 0.000 0.888 57 R CB 1.498 31.716 30.300 -0.137 0.000 1.251 57 R HN 0.095 nan 8.270 nan 0.000 0.464 58 R N 1.380 121.848 120.500 -0.053 0.000 2.298 58 R HA 0.227 4.569 4.340 0.003 0.000 0.310 58 R C -0.899 175.363 176.300 -0.064 0.000 1.068 58 R CA -0.175 55.901 56.100 -0.040 0.000 0.957 58 R CB 0.592 30.881 30.300 -0.018 0.000 1.003 58 R HN 0.581 nan 8.270 nan 0.000 0.454 59 N N 3.886 122.552 118.700 -0.057 0.000 2.444 59 N HA 0.210 4.952 4.740 0.003 0.000 0.262 59 N C -1.296 174.168 175.510 -0.076 0.000 0.974 59 N CA -0.424 52.581 53.050 -0.075 0.000 0.933 59 N CB 2.236 40.696 38.487 -0.044 0.000 1.137 59 N HN 0.213 nan 8.380 nan 0.000 0.498 60 V N 2.549 122.416 119.914 -0.079 0.000 2.555 60 V HA 0.434 4.555 4.120 0.003 0.000 0.302 60 V C 0.071 176.096 176.094 -0.114 0.000 1.038 60 V CA -0.736 61.516 62.300 -0.079 0.000 0.887 60 V CB 2.139 33.936 31.823 -0.044 0.000 0.991 60 V HN 0.268 nan 8.190 nan 0.000 0.434 61 V N 5.408 125.220 119.914 -0.170 0.000 2.495 61 V HA 0.483 4.604 4.120 0.003 0.000 0.298 61 V C -0.511 175.452 176.094 -0.218 0.000 1.031 61 V CA -0.665 61.490 62.300 -0.242 0.000 0.871 61 V CB 1.837 33.385 31.823 -0.457 0.000 0.988 61 V HN 0.684 nan 8.190 nan 0.000 0.432 62 L N 4.719 125.829 121.223 -0.189 0.000 2.275 62 L HA 0.860 5.201 4.340 0.003 0.000 0.288 62 L C -0.113 176.627 176.870 -0.218 0.000 1.046 62 L CA 0.912 55.656 54.840 -0.159 0.000 0.805 62 L CB 1.497 43.496 42.059 -0.100 0.000 1.193 62 L HN 0.868 nan 8.230 nan 0.000 0.426 63 T N 2.667 117.098 114.554 -0.205 0.000 2.885 63 T HA 0.348 4.699 4.350 0.003 0.000 0.322 63 T C -0.039 174.594 174.700 -0.112 0.000 1.387 63 T CA -0.618 61.348 62.100 -0.224 0.000 1.041 63 T CB 1.128 69.728 68.868 -0.446 0.000 1.287 63 T HN 0.632 nan 8.240 nan 0.000 0.491 64 N N 1.832 120.489 118.700 -0.073 0.000 2.280 64 N HA 0.128 4.870 4.740 0.003 0.000 0.192 64 N C -0.221 175.291 175.510 0.002 0.000 1.109 64 N CA 0.132 53.165 53.050 -0.028 0.000 0.855 64 N CB 0.505 38.981 38.487 -0.018 0.000 0.974 64 N HN 0.599 nan 8.380 nan 0.000 0.482 65 Q N 0.280 120.088 119.800 0.013 0.000 2.344 65 Q HA 0.329 4.670 4.340 0.003 0.000 0.253 65 Q C 0.889 176.957 176.000 0.113 0.000 1.050 65 Q CA -0.391 55.462 55.803 0.082 0.000 0.912 65 Q CB 1.187 30.020 28.738 0.157 0.000 1.258 65 Q HN 0.144 nan 8.270 nan 0.000 0.443 66 A N 2.432 125.300 122.820 0.081 0.000 1.940 66 A HA -0.201 4.120 4.320 0.003 0.000 0.219 66 A C 1.961 179.606 177.584 0.101 0.000 1.176 66 A CA 2.039 54.121 52.037 0.074 0.000 0.631 66 A CB -0.276 18.752 19.000 0.047 0.000 0.814 66 A HN 0.729 nan 8.150 nan 0.000 0.446 67 S N -1.703 114.064 115.700 0.112 0.000 2.603 67 S HA 0.173 4.645 4.470 0.003 0.000 0.220 67 S C 0.311 175.003 174.600 0.153 0.000 0.967 67 S CA -0.440 57.822 58.200 0.105 0.000 0.920 67 S CB -0.649 62.597 63.200 0.077 0.000 0.773 67 S HN 0.332 nan 8.310 nan 0.000 0.529 68 F N 4.961 124.950 119.950 0.064 0.000 2.538 68 F HA 0.311 4.840 4.527 0.003 0.000 0.371 68 F C 0.603 176.476 175.800 0.121 0.000 1.087 68 F CA 0.030 58.071 58.000 0.067 0.000 1.250 68 F CB 0.412 39.422 39.000 0.016 0.000 1.110 68 F HN 0.436 nan 8.300 nan 0.000 0.570 69 H N 5.171 123.910 119.070 -0.551 0.000 3.112 69 H HA 0.315 4.872 4.556 0.002 0.000 0.347 69 H C -2.064 173.061 175.328 -0.338 0.000 1.188 69 H CA -0.878 55.010 56.048 -0.267 0.000 1.240 69 H CB 1.392 31.071 29.762 -0.139 0.000 1.920 69 H HN 0.767 nan 8.280 nan 0.000 0.535 70 H N 2.187 120.991 119.070 -0.442 0.000 3.038 70 H HA 0.196 4.753 4.556 0.002 0.000 0.362 70 H C -1.164 174.104 175.328 -0.101 0.000 1.167 70 H CA -0.388 55.429 56.048 -0.385 0.000 1.197 70 H CB 2.314 31.944 29.762 -0.219 0.000 1.840 70 H HN 0.852 nan 8.280 nan 0.000 0.540 71 E N 1.176 121.273 120.200 -0.172 0.000 2.344 71 E HA 0.342 4.694 4.350 0.003 0.000 0.270 71 E C 0.725 177.438 176.600 0.187 0.000 1.021 71 E CA 1.128 57.540 56.400 0.021 0.000 0.887 71 E CB 0.630 30.297 29.700 -0.055 0.000 0.997 71 E HN 0.872 nan 8.360 nan 0.000 0.429 72 G N 1.883 110.757 108.800 0.123 0.000 2.176 72 G HA2 -0.222 3.739 3.960 0.003 0.000 0.232 72 G HA3 -0.222 3.739 3.960 0.003 0.000 0.232 72 G C -0.133 174.817 174.900 0.084 0.000 0.986 72 G CA -0.127 45.039 45.100 0.110 0.000 0.643 72 G HN 0.435 nan 8.290 nan 0.000 0.522 73 V N 1.390 121.348 119.914 0.073 0.000 2.638 73 V HA 0.520 4.641 4.120 0.003 0.000 0.306 73 V C -0.837 175.257 176.094 -0.001 0.000 1.052 73 V CA -1.116 61.177 62.300 -0.011 0.000 0.885 73 V CB 1.949 33.693 31.823 -0.133 0.000 0.999 73 V HN 0.229 nan 8.190 nan 0.000 0.424 74 D N 2.763 123.151 120.400 -0.020 0.000 2.264 74 D HA 0.510 5.151 4.640 0.003 0.000 0.249 74 D C -0.394 175.894 176.300 -0.020 0.000 1.070 74 D CA -0.062 53.934 54.000 -0.006 0.000 0.912 74 D CB 2.255 43.050 40.800 -0.008 0.000 1.193 74 D HN 0.223 nan 8.370 nan 0.000 0.427 75 V N 2.469 122.388 119.914 0.009 0.000 2.495 75 V HA 0.482 4.603 4.120 0.003 0.000 0.298 75 V C 0.319 176.406 176.094 -0.012 0.000 1.031 75 V CA -0.762 61.539 62.300 0.003 0.000 0.871 75 V CB 1.452 33.331 31.823 0.094 0.000 0.988 75 V HN 0.399 nan 8.190 nan 0.000 0.432 76 I N 1.239 121.784 120.570 -0.041 0.000 2.957 76 I HA 0.675 4.847 4.170 0.003 0.000 0.310 76 I C 0.056 176.146 176.117 -0.044 0.000 1.063 76 I CA -0.673 60.609 61.300 -0.031 0.000 1.033 76 I CB 2.473 40.456 38.000 -0.028 0.000 1.230 76 I HN 0.438 nan 8.210 nan 0.000 0.447 77 N N 1.716 120.399 118.700 -0.028 0.000 2.160 77 N HA 0.127 4.869 4.740 0.003 0.000 0.226 77 N C -0.416 175.079 175.510 -0.025 0.000 1.256 77 N CA 0.116 53.148 53.050 -0.030 0.000 0.890 77 N CB 1.121 39.600 38.487 -0.013 0.000 1.116 77 N HN 0.834 nan 8.380 nan 0.000 0.517 78 S N -0.961 114.726 115.700 -0.021 0.000 2.588 78 S HA 0.407 4.878 4.470 0.003 0.000 0.269 78 S C 0.580 175.173 174.600 -0.011 0.000 1.157 78 S CA -0.738 57.453 58.200 -0.015 0.000 0.824 78 S CB 0.839 64.035 63.200 -0.007 0.000 1.126 78 S HN -0.039 nan 8.310 nan 0.000 0.464 79 L N 0.648 121.868 121.223 -0.006 0.000 2.201 79 L HA 0.002 4.343 4.340 0.003 0.000 0.212 79 L C 1.618 178.491 176.870 0.006 0.000 1.105 79 L CA 1.099 55.939 54.840 0.001 0.000 0.775 79 L CB -0.647 41.416 42.059 0.006 0.000 0.913 79 L HN 0.666 nan 8.230 nan 0.000 0.440 80 D N 0.391 120.793 120.400 0.005 0.000 2.218 80 D HA -0.161 4.481 4.640 0.003 0.000 0.204 80 D C 1.999 178.303 176.300 0.006 0.000 0.976 80 D CA 0.921 54.925 54.000 0.006 0.000 0.853 80 D CB 0.004 40.807 40.800 0.005 0.000 0.939 80 D HN 0.390 nan 8.370 nan 0.000 0.481 81 E N -0.162 120.040 120.200 0.003 0.000 2.338 81 E HA -0.078 4.274 4.350 0.003 0.000 0.197 81 E C 1.995 178.598 176.600 0.005 0.000 1.007 81 E CA 0.152 56.553 56.400 0.002 0.000 0.849 81 E CB 0.101 29.800 29.700 -0.003 0.000 0.774 81 E HN 0.387 nan 8.360 nan 0.000 0.506 82 I N 1.851 122.426 120.570 0.009 0.000 2.252 82 I HA -0.274 3.897 4.170 0.003 0.000 0.245 82 I C 2.395 178.523 176.117 0.019 0.000 1.102 82 I CA 1.135 62.445 61.300 0.016 0.000 1.385 82 I CB -0.235 37.779 38.000 0.023 0.000 1.064 82 I HN 0.072 nan 8.210 nan 0.000 0.414 83 K N 0.634 121.044 120.400 0.017 0.000 2.360 83 K HA -0.129 4.193 4.320 0.003 0.000 0.201 83 K C 1.136 177.743 176.600 0.012 0.000 1.046 83 K CA 1.075 57.371 56.287 0.016 0.000 0.945 83 K CB -0.233 32.275 32.500 0.014 0.000 0.750 83 K HN 0.319 nan 8.250 nan 0.000 0.464 84 E N 1.193 121.399 120.200 0.011 0.000 2.489 84 E HA 0.085 4.437 4.350 0.003 0.000 0.193 84 E C 0.448 177.054 176.600 0.011 0.000 1.057 84 E CA 0.153 56.558 56.400 0.009 0.000 0.866 84 E CB -0.019 29.685 29.700 0.007 0.000 0.916 84 E HN 0.370 nan 8.360 nan 0.000 0.500 85 L N 1.987 123.219 121.223 0.014 0.000 2.371 85 L HA 0.113 4.455 4.340 0.003 0.000 0.272 85 L C 0.792 177.674 176.870 0.021 0.000 1.124 85 L CA -0.442 54.408 54.840 0.017 0.000 0.816 85 L CB 0.889 42.961 42.059 0.021 0.000 1.129 85 L HN -0.069 nan 8.230 nan 0.000 0.448 86 S N 1.161 116.874 115.700 0.022 0.000 2.654 86 S HA 0.891 5.362 4.470 0.003 0.000 0.283 86 S C 0.262 174.883 174.600 0.036 0.000 1.180 86 S CA -0.031 58.182 58.200 0.023 0.000 1.021 86 S CB 1.819 65.030 63.200 0.018 0.000 1.018 86 S HN 1.158 nan 8.310 nan 0.000 0.532 87 G N 0.814 109.636 108.800 0.036 0.000 2.615 87 G HA2 -0.194 3.768 3.960 0.003 0.000 0.218 87 G HA3 -0.194 3.768 3.960 0.003 0.000 0.218 87 G C -0.559 174.396 174.900 0.092 0.000 1.339 87 G CA -0.228 44.907 45.100 0.059 0.000 0.884 87 G HN 1.275 nan 8.290 nan 0.000 0.559 88 H N -0.418 118.658 119.070 0.010 0.000 2.723 88 H HA 0.507 5.064 4.556 0.002 0.000 0.294 88 H C 0.023 175.330 175.328 -0.035 0.000 1.079 88 H CA -0.462 55.564 56.048 -0.037 0.000 1.411 88 H CB 0.520 30.287 29.762 0.008 0.000 1.439 88 H HN 0.428 nan 8.280 nan 0.000 0.474 89 V N 6.894 126.890 119.914 0.137 0.000 2.513 89 V HA 0.217 4.338 4.120 0.003 0.000 0.299 89 V C -0.594 175.445 176.094 -0.092 0.000 1.035 89 V CA -0.585 61.751 62.300 0.059 0.000 0.889 89 V CB 1.314 33.174 31.823 0.062 0.000 0.988 89 V HN 0.609 nan 8.190 nan 0.000 0.440 90 F N 4.250 124.234 119.950 0.057 0.000 2.426 90 F HA 0.530 5.059 4.527 0.004 0.000 0.348 90 F C 0.222 176.117 175.800 0.159 0.000 1.124 90 F CA -0.790 57.274 58.000 0.105 0.000 1.008 90 F CB 1.475 40.499 39.000 0.041 0.000 1.139 90 F HN 0.216 nan 8.300 nan 0.000 0.452 91 I N 4.598 125.371 120.570 0.338 0.000 2.505 91 I HA -0.076 4.096 4.170 0.003 0.000 0.287 91 I C 0.408 176.787 176.117 0.437 0.000 1.104 91 I CA 0.405 61.891 61.300 0.310 0.000 1.387 91 I CB -0.098 38.073 38.000 0.285 0.000 1.404 91 I HN 0.642 nan 8.210 nan 0.000 0.528 92 F N 4.740 124.755 119.950 0.107 0.000 2.682 92 F HA 0.459 4.987 4.527 0.002 0.000 0.308 92 F C 1.058 176.847 175.800 -0.018 0.000 1.093 92 F CA 0.226 58.290 58.000 0.108 0.000 1.244 92 F CB 0.414 39.449 39.000 0.058 0.000 1.052 92 F HN 0.664 nan 8.300 nan 0.000 0.573 93 G N -0.065 108.549 108.800 -0.310 0.000 2.525 93 G HA2 0.246 4.208 3.960 0.003 0.000 0.685 93 G HA3 0.246 4.208 3.960 0.003 0.000 0.685 93 G C 0.050 174.714 174.900 -0.393 0.000 1.290 93 G CA -0.643 43.977 45.100 -0.800 0.000 0.915 93 G HN 0.565 nan 8.290 nan 0.000 0.548 94 G N -1.661 106.941 108.800 -0.330 0.000 2.945 94 G HA2 0.524 4.486 3.960 0.003 0.000 0.156 94 G HA3 0.524 4.486 3.960 0.003 0.000 0.156 94 G C 1.096 175.802 174.900 -0.322 0.000 1.375 94 G CA 1.076 45.994 45.100 -0.303 0.000 1.039 94 G HN 1.014 nan 8.290 nan 0.000 0.586 95 Q N -0.641 119.100 119.800 -0.099 0.000 2.096 95 Q HA -0.181 4.161 4.340 0.003 0.000 0.204 95 Q C 2.568 178.491 176.000 -0.130 0.000 0.982 95 Q CA 2.781 58.533 55.803 -0.084 0.000 0.850 95 Q CB -0.620 27.963 28.738 -0.258 0.000 0.901 95 Q HN 0.646 nan 8.270 nan 0.000 0.422 96 T N -0.666 113.810 114.554 -0.130 0.000 2.759 96 T HA -0.182 4.170 4.350 0.003 0.000 0.269 96 T C 1.769 176.420 174.700 -0.082 0.000 1.042 96 T CA 1.239 63.283 62.100 -0.093 0.000 1.140 96 T CB -0.286 68.537 68.868 -0.074 0.000 0.864 96 T HN 0.265 nan 8.240 nan 0.000 0.455 97 L N -0.215 120.926 121.223 -0.137 0.000 2.095 97 L HA 0.250 4.591 4.340 0.003 0.000 0.204 97 L C 2.367 179.210 176.870 -0.045 0.000 1.080 97 L CA 1.179 55.946 54.840 -0.121 0.000 0.759 97 L CB -0.872 41.071 42.059 -0.193 0.000 0.914 97 L HN 0.351 nan 8.230 nan 0.000 0.439 98 Y N 0.166 120.475 120.300 0.014 0.000 2.165 98 Y HA -0.287 4.265 4.550 0.003 0.000 0.286 98 Y C 2.539 178.382 175.900 -0.096 0.000 1.155 98 Y CA 1.431 59.530 58.100 -0.001 0.000 1.164 98 Y CB -0.208 38.264 38.460 0.019 0.000 0.978 98 Y HN 0.300 nan 8.280 nan 0.000 0.513 99 E N 0.061 120.288 120.200 0.044 0.000 2.085 99 E HA -0.235 4.117 4.350 0.003 0.000 0.194 99 E C 2.377 178.995 176.600 0.030 0.000 0.994 99 E CA 0.953 57.353 56.400 0.000 0.000 0.801 99 E CB -0.252 29.438 29.700 -0.017 0.000 0.743 99 E HN 0.493 nan 8.360 nan 0.000 0.453 100 A N 0.458 123.296 122.820 0.030 0.000 2.014 100 A HA -0.082 4.240 4.320 0.003 0.000 0.218 100 A C 1.964 179.582 177.584 0.056 0.000 1.163 100 A CA 1.034 53.091 52.037 0.033 0.000 0.652 100 A CB 0.060 19.069 19.000 0.015 0.000 0.808 100 A HN 0.102 nan 8.150 nan 0.000 0.449 101 M N -1.495 118.156 119.600 0.085 0.000 2.367 101 M HA 0.310 4.792 4.480 0.003 0.000 0.256 101 M C 1.777 178.169 176.300 0.153 0.000 1.091 101 M CA 0.165 55.535 55.300 0.116 0.000 1.049 101 M CB -0.592 32.090 32.600 0.136 0.000 1.406 101 M HN 0.501 nan 8.290 nan 0.000 0.498 102 I N 1.164 121.820 120.570 0.143 0.000 2.454 102 I HA -0.266 3.906 4.170 0.003 0.000 0.254 102 I C 1.039 177.312 176.117 0.260 0.000 1.156 102 I CA 1.523 62.934 61.300 0.185 0.000 1.433 102 I CB 0.090 38.123 38.000 0.056 0.000 1.082 102 I HN 0.133 nan 8.210 nan 0.000 0.432 103 D N 0.242 120.741 120.400 0.165 0.000 2.349 103 D HA -0.045 4.597 4.640 0.003 0.000 0.224 103 D C 1.622 177.980 176.300 0.097 0.000 1.029 103 D CA 0.438 54.514 54.000 0.127 0.000 0.879 103 D CB 0.269 41.114 40.800 0.075 0.000 0.906 103 D HN 0.519 nan 8.370 nan 0.000 0.528 104 Q N -0.140 119.734 119.800 0.124 0.000 2.431 104 Q HA 0.094 4.435 4.340 0.003 0.000 0.244 104 Q C 1.298 177.367 176.000 0.115 0.000 0.880 104 Q CA 0.132 55.990 55.803 0.092 0.000 0.954 104 Q CB 0.341 29.127 28.738 0.079 0.000 1.105 104 Q HN 0.236 nan 8.270 nan 0.000 0.558 105 V N 0.345 120.369 119.914 0.184 0.000 3.185 105 V HA 0.114 4.236 4.120 0.003 0.000 0.305 105 V C 0.783 177.004 176.094 0.211 0.000 1.090 105 V CA -0.064 62.352 62.300 0.194 0.000 1.107 105 V CB 0.708 32.666 31.823 0.224 0.000 1.061 105 V HN 0.002 nan 8.190 nan 0.000 0.480 106 D N 1.325 121.820 120.400 0.157 0.000 2.213 106 D HA 0.086 4.727 4.640 0.003 0.000 0.205 106 D C 0.285 176.727 176.300 0.236 0.000 0.961 106 D CA 1.537 55.616 54.000 0.132 0.000 0.853 106 D CB 0.161 40.995 40.800 0.056 0.000 0.967 106 D HN 1.009 nan 8.370 nan 0.000 0.496 107 D N -0.937 119.612 120.400 0.247 0.000 2.639 107 D HA 0.316 4.957 4.640 0.003 0.000 0.271 107 D C -0.895 175.423 176.300 0.031 0.000 1.254 107 D CA -0.625 53.500 54.000 0.208 0.000 0.810 107 D CB 1.097 41.974 40.800 0.128 0.000 1.351 107 D HN -0.199 nan 8.370 nan 0.000 0.427 108 M N 0.128 119.627 119.600 -0.169 0.000 2.386 108 M HA 0.362 4.844 4.480 0.003 0.000 0.293 108 M C -1.608 174.539 176.300 -0.255 0.000 1.120 108 M CA -0.712 54.446 55.300 -0.237 0.000 0.909 108 M CB 2.774 35.071 32.600 -0.505 0.000 1.661 108 M HN 0.320 nan 8.290 nan 0.000 0.452 109 Y N 3.327 123.647 120.300 0.032 0.000 2.491 109 Y HA 0.559 5.110 4.550 0.002 0.000 0.334 109 Y C -0.284 175.607 175.900 -0.016 0.000 0.969 109 Y CA -0.417 57.722 58.100 0.065 0.000 1.241 109 Y CB 0.821 39.342 38.460 0.102 0.000 1.105 109 Y HN 0.509 nan 8.280 nan 0.000 0.503 110 I N 3.046 123.627 120.570 0.018 0.000 2.377 110 I HA 0.289 4.461 4.170 0.003 0.000 0.293 110 I C -0.210 175.855 176.117 -0.087 0.000 0.987 110 I CA -0.607 60.587 61.300 -0.175 0.000 1.185 110 I CB 1.758 39.534 38.000 -0.373 0.000 1.341 110 I HN 0.443 nan 8.210 nan 0.000 0.455 111 T N 5.822 120.289 114.554 -0.145 0.000 2.738 111 T HA 0.291 4.642 4.350 0.003 0.000 0.298 111 T C -0.013 174.411 174.700 -0.459 0.000 0.962 111 T CA -0.393 61.564 62.100 -0.239 0.000 0.972 111 T CB 0.743 69.523 68.868 -0.146 0.000 0.928 111 T HN 0.184 nan 8.240 nan 0.000 0.474 112 V N 5.971 125.610 119.914 -0.458 0.000 2.385 112 V HA 0.341 4.463 4.120 0.003 0.000 0.269 112 V C 0.360 176.219 176.094 -0.391 0.000 1.043 112 V CA -0.644 61.358 62.300 -0.497 0.000 0.906 112 V CB 0.482 32.115 31.823 -0.317 0.000 0.995 112 V HN 0.797 nan 8.190 nan 0.000 0.467 113 I N 3.873 124.185 120.570 -0.430 0.000 2.315 113 I HA 0.243 4.414 4.170 0.003 0.000 0.291 113 I C 0.280 176.282 176.117 -0.192 0.000 1.006 113 I CA -0.312 60.745 61.300 -0.406 0.000 1.265 113 I CB 1.283 38.802 38.000 -0.803 0.000 1.387 113 I HN 0.506 nan 8.210 nan 0.000 0.475 114 D N 6.315 126.641 120.400 -0.124 0.000 2.551 114 D HA 0.397 5.038 4.640 0.003 0.000 0.223 114 D C 0.021 176.311 176.300 -0.017 0.000 1.144 114 D CA 0.365 54.329 54.000 -0.061 0.000 1.025 114 D CB 0.127 40.886 40.800 -0.068 0.000 1.085 114 D HN 0.759 nan 8.370 nan 0.000 0.506 115 G N 1.137 109.952 108.800 0.025 0.000 2.559 115 G HA2 0.461 4.423 3.960 0.003 0.000 0.291 115 G HA3 0.461 4.423 3.960 0.003 0.000 0.291 115 G C -1.339 173.579 174.900 0.029 0.000 1.424 115 G CA -0.851 44.258 45.100 0.015 0.000 0.786 115 G HN 0.126 nan 8.290 nan 0.000 0.485 116 K N 0.317 120.604 120.400 -0.190 0.000 2.613 116 K HA 0.495 4.817 4.320 0.003 0.000 0.248 116 K C -1.770 174.713 176.600 -0.195 0.000 0.959 116 K CA -0.356 55.904 56.287 -0.046 0.000 0.855 116 K CB 1.757 34.219 32.500 -0.064 0.000 1.143 116 K HN 0.286 nan 8.250 nan 0.000 0.437 117 F N 1.165 121.184 119.950 0.116 0.000 2.551 117 F HA 0.333 4.862 4.527 0.003 0.000 0.316 117 F C 0.573 176.408 175.800 0.059 0.000 1.089 117 F CA -0.831 57.239 58.000 0.116 0.000 0.915 117 F CB 1.857 41.016 39.000 0.266 0.000 1.186 117 F HN 0.218 nan 8.300 nan 0.000 0.456 118 Q N 1.068 120.931 119.800 0.106 0.000 2.340 118 Q HA 0.605 4.947 4.340 0.003 0.000 0.249 118 Q C 0.074 176.030 176.000 -0.073 0.000 0.957 118 Q CA -0.295 55.490 55.803 -0.030 0.000 0.882 118 Q CB 1.537 30.172 28.738 -0.172 0.000 1.235 118 Q HN 0.927 nan 8.270 nan 0.000 0.439 119 G N 0.472 109.285 108.800 0.022 0.000 2.690 119 G HA2 0.346 4.308 3.960 0.003 0.000 0.291 119 G HA3 0.346 4.308 3.960 0.003 0.000 0.291 119 G C -1.006 174.061 174.900 0.278 0.000 1.403 119 G CA -0.709 44.497 45.100 0.176 0.000 0.864 119 G HN 0.716 nan 8.290 nan 0.000 0.480 120 D N -1.700 118.914 120.400 0.356 0.000 2.469 120 D HA 0.203 4.845 4.640 0.003 0.000 0.215 120 D C 0.697 177.125 176.300 0.212 0.000 1.154 120 D CA 0.227 54.384 54.000 0.263 0.000 0.832 120 D CB 0.489 41.416 40.800 0.212 0.000 1.008 120 D HN 0.531 nan 8.370 nan 0.000 0.506 121 T N -1.604 113.081 114.554 0.218 0.000 2.900 121 T HA 0.661 5.013 4.350 0.003 0.000 0.303 121 T C -0.679 174.171 174.700 0.250 0.000 1.142 121 T CA -1.088 61.111 62.100 0.165 0.000 1.007 121 T CB 1.610 70.510 68.868 0.053 0.000 1.156 121 T HN 0.142 nan 8.240 nan 0.000 0.490 122 F N -0.320 119.723 119.950 0.154 0.000 2.620 122 F HA 0.881 5.410 4.527 0.003 0.000 0.320 122 F C -1.341 174.594 175.800 0.226 0.000 1.069 122 F CA -2.176 55.923 58.000 0.166 0.000 0.953 122 F CB 1.097 40.158 39.000 0.102 0.000 1.322 122 F HN 0.613 nan 8.300 nan 0.000 0.479 123 F N 3.699 123.758 119.950 0.182 0.000 2.394 123 F HA 0.693 5.222 4.527 0.003 0.000 0.340 123 F C -2.398 173.566 175.800 0.273 0.000 1.105 123 F CA -3.083 54.953 58.000 0.060 0.000 1.124 123 F CB 1.102 40.067 39.000 -0.058 0.000 1.145 123 F HN 0.284 nan 8.300 nan 0.000 0.505 124 P HA 0.186 nan 4.420 nan 0.000 0.272 124 P C -2.747 174.549 177.300 -0.006 0.000 1.230 124 P CA -1.295 61.794 63.100 -0.018 0.000 0.788 124 P CB -0.268 31.343 31.700 -0.149 0.000 0.949 125 P HA 0.094 nan 4.420 nan 0.000 0.269 125 P C -1.050 176.354 177.300 0.174 0.000 1.209 125 P CA 0.530 63.663 63.100 0.055 0.000 0.776 125 P CB -0.158 31.553 31.700 0.018 0.000 0.876 126 Y N -1.435 118.913 120.300 0.080 0.000 2.534 126 Y HA 0.787 5.339 4.550 0.003 0.000 0.345 126 Y C -0.348 175.647 175.900 0.159 0.000 1.031 126 Y CA -1.218 56.972 58.100 0.151 0.000 1.022 126 Y CB 0.967 39.433 38.460 0.010 0.000 1.292 126 Y HN 0.448 nan 8.280 nan 0.000 0.459 127 T N -1.616 113.165 114.554 0.378 0.000 2.916 127 T HA 0.451 4.803 4.350 0.003 0.000 0.292 127 T C -0.131 174.731 174.700 0.270 0.000 1.064 127 T CA -0.683 61.552 62.100 0.225 0.000 1.011 127 T CB 1.096 70.094 68.868 0.217 0.000 1.152 127 T HN 0.579 nan 8.240 nan 0.000 0.510 128 F N 1.187 121.239 119.950 0.170 0.000 2.234 128 F HA 0.010 4.539 4.527 0.003 0.000 0.299 128 F C 2.743 178.617 175.800 0.124 0.000 1.087 128 F CA 1.424 59.519 58.000 0.157 0.000 1.340 128 F CB 0.026 39.079 39.000 0.089 0.000 1.031 128 F HN 0.765 nan 8.300 nan 0.000 0.500 129 E N -0.442 119.916 120.200 0.263 0.000 2.358 129 E HA -0.139 4.212 4.350 0.003 0.000 0.195 129 E C 0.738 177.355 176.600 0.028 0.000 1.010 129 E CA 1.160 57.639 56.400 0.131 0.000 0.856 129 E CB -0.363 29.392 29.700 0.092 0.000 0.795 129 E HN 0.348 nan 8.360 nan 0.000 0.504 130 D N -0.280 120.117 120.400 -0.005 0.000 2.301 130 D HA 0.070 4.712 4.640 0.003 0.000 0.206 130 D C -0.375 175.591 176.300 -0.556 0.000 0.979 130 D CA 0.519 54.319 54.000 -0.335 0.000 0.874 130 D CB 0.165 40.709 40.800 -0.427 0.000 0.968 130 D HN 0.163 nan 8.370 nan 0.000 0.510 131 W N 1.177 122.505 121.300 0.046 0.000 2.883 131 W HA 0.337 4.997 4.660 0.001 0.000 0.335 131 W C -0.172 176.348 176.519 0.001 0.000 1.083 131 W CA -0.968 56.386 57.345 0.014 0.000 1.233 131 W CB 1.548 31.021 29.460 0.022 0.000 1.412 131 W HN -0.338 nan 8.180 nan 0.000 0.490 132 E N 1.720 122.051 120.200 0.219 0.000 2.195 132 E HA 0.585 4.937 4.350 0.003 0.000 0.271 132 E C -1.365 175.284 176.600 0.082 0.000 0.923 132 E CA -0.700 55.774 56.400 0.124 0.000 0.790 132 E CB 1.725 31.463 29.700 0.063 0.000 1.155 132 E HN 0.269 nan 8.360 nan 0.000 0.402 133 V N 4.574 124.526 119.914 0.063 0.000 2.408 133 V HA 0.040 4.162 4.120 0.003 0.000 0.267 133 V C 0.976 177.064 176.094 -0.011 0.000 1.047 133 V CA -0.035 62.279 62.300 0.024 0.000 0.937 133 V CB 0.839 32.694 31.823 0.054 0.000 0.999 133 V HN 0.896 nan 8.190 nan 0.000 0.472 134 E N 4.370 124.514 120.200 -0.095 0.000 2.086 134 E HA 0.002 4.354 4.350 0.003 0.000 0.190 134 E C 0.757 177.367 176.600 0.016 0.000 0.975 134 E CA 1.005 57.344 56.400 -0.102 0.000 0.813 134 E CB 0.357 29.845 29.700 -0.354 0.000 0.768 134 E HN 0.821 nan 8.360 nan 0.000 0.457 135 S N -1.698 114.043 115.700 0.067 0.000 2.565 135 S HA 0.627 5.098 4.470 0.003 0.000 0.269 135 S C -0.956 173.717 174.600 0.121 0.000 1.153 135 S CA -0.519 57.751 58.200 0.116 0.000 0.835 135 S CB 1.503 64.808 63.200 0.175 0.000 1.122 135 S HN 0.066 nan 8.310 nan 0.000 0.462 136 S N 0.668 116.429 115.700 0.101 0.000 2.668 136 S HA 0.737 5.209 4.470 0.003 0.000 0.277 136 S C -0.979 173.666 174.600 0.075 0.000 1.170 136 S CA -0.143 58.109 58.200 0.086 0.000 0.994 136 S CB 0.614 63.847 63.200 0.055 0.000 1.051 136 S HN 2.022 nan 8.310 nan 0.000 0.484 137 V N 1.504 121.470 119.914 0.086 0.000 3.114 137 V HA 0.784 4.906 4.120 0.003 0.000 0.308 137 V C -1.180 174.919 176.094 0.009 0.000 1.168 137 V CA -0.998 61.341 62.300 0.065 0.000 1.015 137 V CB 2.032 33.921 31.823 0.109 0.000 1.050 137 V HN 0.713 nan 8.190 nan 0.000 0.433 138 E N 1.766 121.933 120.200 -0.054 0.000 2.216 138 E HA 0.545 4.897 4.350 0.003 0.000 0.279 138 E C 0.352 176.815 176.600 -0.229 0.000 0.997 138 E CA 0.058 56.340 56.400 -0.197 0.000 0.817 138 E CB 1.736 31.332 29.700 -0.174 0.000 1.096 138 E HN 1.151 nan 8.360 nan 0.000 0.393 139 G N 1.399 109.844 108.800 -0.591 0.000 2.503 139 G HA2 0.175 4.137 3.960 0.003 0.000 0.257 139 G HA3 0.175 4.137 3.960 0.003 0.000 0.257 139 G C -0.025 174.648 174.900 -0.379 0.000 1.214 139 G CA -0.297 44.486 45.100 -0.528 0.000 0.839 139 G HN 0.332 nan 8.290 nan 0.000 0.559 140 Q N -0.023 119.723 119.800 -0.090 0.000 2.293 140 Q HA 0.474 4.816 4.340 0.003 0.000 0.251 140 Q C -0.457 175.543 176.000 0.001 0.000 0.930 140 Q CA -0.089 55.691 55.803 -0.038 0.000 0.893 140 Q CB 0.903 29.652 28.738 0.020 0.000 1.215 140 Q HN 0.395 nan 8.270 nan 0.000 0.425 141 L N 3.261 124.479 121.223 -0.009 0.000 2.334 141 L HA 0.677 5.019 4.340 0.003 0.000 0.272 141 L C -0.518 176.368 176.870 0.026 0.000 1.020 141 L CA -0.713 54.143 54.840 0.026 0.000 0.812 141 L CB 1.695 43.755 42.059 0.002 0.000 1.264 141 L HN 0.953 nan 8.230 nan 0.000 0.439 142 D N -1.484 118.936 120.400 0.034 0.000 3.145 142 D HA 0.062 4.704 4.640 0.003 0.000 0.345 142 D C 0.259 176.576 176.300 0.029 0.000 1.391 142 D CA -0.653 53.363 54.000 0.027 0.000 0.930 142 D CB 0.635 41.452 40.800 0.028 0.000 1.451 142 D HN 0.386 nan 8.370 nan 0.000 0.555 143 E N -0.822 119.395 120.200 0.027 0.000 2.110 143 E HA -0.082 4.270 4.350 0.003 0.000 0.193 143 E C 1.211 177.834 176.600 0.037 0.000 0.988 143 E CA 1.062 57.479 56.400 0.030 0.000 0.804 143 E CB 0.162 29.878 29.700 0.027 0.000 0.745 143 E HN 0.240 nan 8.360 nan 0.000 0.458 144 K N -0.124 120.297 120.400 0.035 0.000 2.356 144 K HA 0.105 4.426 4.320 0.003 0.000 0.195 144 K C 0.094 176.703 176.600 0.015 0.000 1.037 144 K CA 0.187 56.496 56.287 0.036 0.000 1.014 144 K CB 0.428 32.948 32.500 0.033 0.000 0.815 144 K HN 0.020 nan 8.250 nan 0.000 0.507 145 N N 1.981 120.694 118.700 0.021 0.000 2.706 145 N HA 0.062 4.804 4.740 0.003 0.000 0.240 145 N C 0.232 175.770 175.510 0.045 0.000 1.039 145 N CA 0.100 53.162 53.050 0.021 0.000 0.888 145 N CB 1.631 40.154 38.487 0.059 0.000 1.128 145 N HN 0.107 nan 8.380 nan 0.000 0.512 146 T N -2.263 112.315 114.554 0.040 0.000 3.001 146 T HA 0.297 4.648 4.350 0.003 0.000 0.251 146 T C 0.845 175.572 174.700 0.046 0.000 1.040 146 T CA 0.103 62.229 62.100 0.044 0.000 0.985 146 T CB 0.308 69.205 68.868 0.048 0.000 1.011 146 T HN 0.239 nan 8.240 nan 0.000 0.509 147 I N 2.816 123.417 120.570 0.051 0.000 2.336 147 I HA 0.412 4.584 4.170 0.003 0.000 0.292 147 I C -2.687 173.479 176.117 0.081 0.000 0.991 147 I CA -2.956 58.372 61.300 0.047 0.000 1.227 147 I CB 1.318 39.340 38.000 0.037 0.000 1.366 147 I HN -0.133 nan 8.210 nan 0.000 0.466 148 P HA 0.114 nan 4.420 nan 0.000 0.268 148 P C -1.050 176.212 177.300 -0.063 0.000 1.205 148 P CA 0.419 63.489 63.100 -0.051 0.000 0.771 148 P CB 0.403 32.054 31.700 -0.082 0.000 0.858 149 H N -1.190 117.704 119.070 -0.293 0.000 3.079 149 H HA 0.481 5.039 4.556 0.003 0.000 0.356 149 H C -1.484 173.522 175.328 -0.537 0.000 1.221 149 H CA -0.792 54.990 56.048 -0.444 0.000 1.185 149 H CB 0.536 29.964 29.762 -0.557 0.000 1.882 149 H HN 0.138 nan 8.280 nan 0.000 0.543 150 T N 2.701 116.966 114.554 -0.482 0.000 2.829 150 T HA 0.417 4.769 4.350 0.003 0.000 0.280 150 T C -0.637 173.757 174.700 -0.510 0.000 0.999 150 T CA -0.490 61.346 62.100 -0.440 0.000 0.983 150 T CB 0.616 69.347 68.868 -0.227 0.000 0.968 150 T HN 0.293 nan 8.240 nan 0.000 0.446 151 F N 2.917 122.783 119.950 -0.141 0.000 2.361 151 F HA 0.551 5.080 4.527 0.002 0.000 0.364 151 F C -0.139 175.641 175.800 -0.033 0.000 1.120 151 F CA -1.208 56.702 58.000 -0.150 0.000 1.102 151 F CB 0.817 39.674 39.000 -0.239 0.000 1.183 151 F HN 0.222 nan 8.300 nan 0.000 0.476 152 L N 4.619 125.934 121.223 0.153 0.000 2.313 152 L HA 0.404 4.745 4.340 0.003 0.000 0.283 152 L C -0.834 176.135 176.870 0.165 0.000 1.013 152 L CA -0.450 54.457 54.840 0.111 0.000 0.816 152 L CB 1.035 43.098 42.059 0.006 0.000 1.236 152 L HN 0.619 nan 8.230 nan 0.000 0.419 153 H N 5.954 125.039 119.070 0.024 0.000 2.638 153 H HA 0.515 5.072 4.556 0.002 0.000 0.317 153 H C -1.478 173.783 175.328 -0.111 0.000 1.006 153 H CA -0.855 55.135 56.048 -0.096 0.000 1.222 153 H CB 0.951 30.699 29.762 -0.023 0.000 1.419 153 H HN 0.536 nan 8.280 nan 0.000 0.489 154 L N 5.688 126.837 121.223 -0.124 0.000 2.334 154 L HA 0.488 4.829 4.340 0.003 0.000 0.276 154 L C -0.618 176.235 176.870 -0.028 0.000 1.014 154 L CA -1.138 53.639 54.840 -0.106 0.000 0.815 154 L CB 2.003 43.962 42.059 -0.168 0.000 1.268 154 L HN 0.350 nan 8.230 nan 0.000 0.428 155 V N 2.254 122.227 119.914 0.099 0.000 2.604 155 V HA 0.407 4.529 4.120 0.003 0.000 0.305 155 V C 0.116 176.366 176.094 0.259 0.000 1.043 155 V CA -0.799 61.592 62.300 0.152 0.000 0.888 155 V CB 2.070 33.861 31.823 -0.054 0.000 0.995 155 V HN 0.716 nan 8.190 nan 0.000 0.429 156 R N 3.209 123.777 120.500 0.115 0.000 2.570 156 R HA 0.229 4.571 4.340 0.003 0.000 0.277 156 R C 0.413 176.582 176.300 -0.218 0.000 1.039 156 R CA -0.136 55.725 56.100 -0.398 0.000 1.065 156 R CB 0.496 30.513 30.300 -0.471 0.000 0.964 156 R HN 0.672 nan 8.270 nan 0.000 0.428 157 R N 0.000 120.342 120.500 -0.264 0.000 2.786 157 R HA 0.000 4.342 4.340 0.003 0.000 0.208 157 R CA 0.000 56.019 56.100 -0.136 0.000 0.921 157 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 157 R HN 0.000 nan 8.270 nan 0.000 0.535