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 1xxo_1_A DATA FIRST_RESID 5 DATA SEQUENCE VFDDKLLAVI SGNSIGVLAT IKHDGRPQLS NVQYHFDPRK LLIQVSIAEP DATA SEQUENCE RAKTRNLRRD PRASILVDAD DGWSYAVAEG TAQLTPPAAA PDDDTVEALI DATA SEQUENCE ALYRNIAGEH SDWDDYRQAM VTDRRVLLTL PISHVYGLPP GMR 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.037 176.094 -0.096 0.000 1.182 5 V CA 0.000 62.149 62.300 -0.251 0.000 1.235 5 V CB 0.000 31.472 31.823 -0.585 0.000 1.184 6 F N 2.183 122.166 119.950 0.053 0.000 2.379 6 F HA 0.569 5.096 4.527 0.001 0.000 0.332 6 F C 0.382 176.203 175.800 0.035 0.000 1.096 6 F CA -0.423 57.609 58.000 0.053 0.000 1.105 6 F CB 0.720 39.752 39.000 0.052 0.000 1.189 6 F HN 0.059 nan 8.300 nan 0.000 0.515 7 D N 2.257 122.797 120.400 0.234 0.000 2.358 7 D HA -0.012 4.629 4.640 0.001 0.000 0.258 7 D C 0.672 177.030 176.300 0.096 0.000 1.223 7 D CA 0.075 54.145 54.000 0.117 0.000 0.886 7 D CB 0.608 41.446 40.800 0.064 0.000 1.120 7 D HN 0.419 nan 8.370 nan 0.000 0.482 8 D N 3.347 123.800 120.400 0.088 0.000 2.182 8 D HA -0.162 4.478 4.640 0.001 0.000 0.201 8 D C 1.557 177.887 176.300 0.049 0.000 0.986 8 D CA 1.058 55.106 54.000 0.080 0.000 0.847 8 D CB 0.276 41.116 40.800 0.066 0.000 0.942 8 D HN 0.542 nan 8.370 nan 0.000 0.467 9 K N -0.042 120.374 120.400 0.027 0.000 2.148 9 K HA -0.028 4.292 4.320 0.001 0.000 0.204 9 K C 2.207 178.794 176.600 -0.022 0.000 1.050 9 K CA 0.515 56.805 56.287 0.005 0.000 0.942 9 K CB 0.020 32.519 32.500 -0.002 0.000 0.724 9 K HN 0.196 nan 8.250 nan 0.000 0.446 10 L N 0.681 121.880 121.223 -0.041 0.000 2.179 10 L HA -0.083 4.257 4.340 0.001 0.000 0.208 10 L C 2.176 178.974 176.870 -0.120 0.000 1.096 10 L CA 0.641 55.419 54.840 -0.105 0.000 0.779 10 L CB -0.281 41.693 42.059 -0.141 0.000 0.922 10 L HN 0.144 nan 8.230 nan 0.000 0.443 11 L N -0.263 120.929 121.223 -0.053 0.000 2.141 11 L HA -0.144 4.196 4.340 0.001 0.000 0.209 11 L C 2.847 179.733 176.870 0.028 0.000 1.094 11 L CA 0.974 55.799 54.840 -0.026 0.000 0.763 11 L CB -0.728 41.419 42.059 0.145 0.000 0.908 11 L HN 0.230 nan 8.230 nan 0.000 0.437 12 A N -0.229 122.615 122.820 0.040 0.000 1.969 12 A HA -0.114 4.207 4.320 0.001 0.000 0.218 12 A C 2.344 179.943 177.584 0.025 0.000 1.169 12 A CA 1.410 53.481 52.037 0.056 0.000 0.635 12 A CB -0.624 18.400 19.000 0.041 0.000 0.810 12 A HN 0.191 nan 8.150 nan 0.000 0.445 13 V N 0.383 120.281 119.914 -0.026 0.000 2.295 13 V HA -0.270 3.850 4.120 0.001 0.000 0.246 13 V C 2.412 178.483 176.094 -0.037 0.000 1.049 13 V CA 2.052 64.332 62.300 -0.034 0.000 1.024 13 V CB -0.677 31.106 31.823 -0.067 0.000 0.648 13 V HN 0.592 nan 8.190 nan 0.000 0.447 14 I N 0.122 120.606 120.570 -0.144 0.000 2.286 14 I HA -0.242 3.928 4.170 0.001 0.000 0.248 14 I C 2.651 178.788 176.117 0.033 0.000 1.115 14 I CA 1.892 63.052 61.300 -0.234 0.000 1.392 14 I CB -0.490 37.041 38.000 -0.781 0.000 1.065 14 I HN 0.341 nan 8.210 nan 0.000 0.418 15 S N 0.701 116.485 115.700 0.140 0.000 2.423 15 S HA -0.053 4.417 4.470 0.001 0.000 0.231 15 S C 1.807 176.506 174.600 0.164 0.000 1.014 15 S CA 1.254 59.641 58.200 0.313 0.000 0.965 15 S CB -0.348 63.036 63.200 0.306 0.000 0.785 15 S HN 0.540 nan 8.310 nan 0.000 0.495 16 G N 0.797 109.658 108.800 0.101 0.000 3.314 16 G HA2 0.304 4.265 3.960 0.001 0.000 0.238 16 G HA3 0.304 4.265 3.960 0.001 0.000 0.238 16 G C 0.064 174.989 174.900 0.041 0.000 1.184 16 G CA -0.502 44.633 45.100 0.059 0.000 0.806 16 G HN 0.554 nan 8.290 nan 0.000 0.536 17 N N -1.650 117.088 118.700 0.063 0.000 2.774 17 N HA 0.403 5.144 4.740 0.001 0.000 0.264 17 N C 0.585 176.012 175.510 -0.138 0.000 1.415 17 N CA -0.169 52.896 53.050 0.025 0.000 0.815 17 N CB 1.502 40.052 38.487 0.105 0.000 1.514 17 N HN -0.043 nan 8.380 nan 0.000 0.523 18 S N -0.323 115.195 115.700 -0.304 0.000 2.817 18 S HA 0.271 4.741 4.470 0.001 0.000 0.262 18 S C -0.024 174.171 174.600 -0.674 0.000 1.051 18 S CA -0.567 57.190 58.200 -0.738 0.000 1.185 18 S CB -0.476 62.496 63.200 -0.381 0.000 1.152 18 S HN 0.526 nan 8.310 nan 0.000 0.653 19 I N -2.245 118.225 120.570 -0.166 0.000 2.828 19 I HA 0.989 5.159 4.170 0.001 0.000 0.302 19 I C -0.178 176.110 176.117 0.285 0.000 1.101 19 I CA -1.008 60.345 61.300 0.087 0.000 1.031 19 I CB 1.793 39.805 38.000 0.019 0.000 1.231 19 I HN 0.125 nan 8.210 nan 0.000 0.427 20 G N 2.742 111.680 108.800 0.231 0.000 2.606 20 G HA2 0.536 4.496 3.960 0.001 0.000 0.300 20 G HA3 0.536 4.496 3.960 0.001 0.000 0.300 20 G C -1.847 173.077 174.900 0.040 0.000 1.360 20 G CA -0.668 44.495 45.100 0.105 0.000 0.783 20 G HN 0.518 nan 8.290 nan 0.000 0.484 21 V N 0.998 120.905 119.914 -0.013 0.000 2.333 21 V HA 0.435 4.555 4.120 0.001 0.000 0.274 21 V C -0.067 176.008 176.094 -0.031 0.000 1.028 21 V CA -0.526 61.763 62.300 -0.018 0.000 0.851 21 V CB 0.875 32.679 31.823 -0.033 0.000 1.000 21 V HN 0.668 nan 8.190 nan 0.000 0.456 22 L N 5.567 126.783 121.223 -0.011 0.000 2.326 22 L HA 0.784 5.125 4.340 0.001 0.000 0.278 22 L C 0.289 177.154 176.870 -0.008 0.000 1.092 22 L CA 0.251 55.083 54.840 -0.014 0.000 0.810 22 L CB 1.068 43.132 42.059 0.008 0.000 1.153 22 L HN 0.705 nan 8.230 nan 0.000 0.439 23 A N 3.408 126.222 122.820 -0.010 0.000 2.335 23 A HA 0.746 5.066 4.320 0.001 0.000 0.304 23 A C -0.256 177.333 177.584 0.008 0.000 1.118 23 A CA 0.022 52.060 52.037 0.001 0.000 0.757 23 A CB 0.911 19.913 19.000 0.002 0.000 1.188 23 A HN 0.832 nan 8.150 nan 0.000 0.460 24 T N -0.597 113.965 114.554 0.013 0.000 2.910 24 T HA 0.780 5.131 4.350 0.001 0.000 0.287 24 T C -0.339 174.371 174.700 0.017 0.000 1.050 24 T CA -0.674 61.436 62.100 0.016 0.000 1.011 24 T CB 0.944 69.824 68.868 0.020 0.000 1.195 24 T HN 0.409 nan 8.240 nan 0.000 0.540 25 I N 1.520 122.100 120.570 0.017 0.000 2.321 25 I HA 0.370 4.540 4.170 0.001 0.000 0.291 25 I C 0.560 176.688 176.117 0.018 0.000 0.998 25 I CA -0.932 60.375 61.300 0.012 0.000 1.227 25 I CB 1.363 39.366 38.000 0.005 0.000 1.368 25 I HN 0.522 nan 8.210 nan 0.000 0.466 26 K N 3.656 124.069 120.400 0.021 0.000 2.102 26 K HA 0.137 4.457 4.320 0.001 0.000 0.244 26 K C 1.321 177.946 176.600 0.043 0.000 1.021 26 K CA -0.608 55.706 56.287 0.043 0.000 0.913 26 K CB 0.709 33.238 32.500 0.047 0.000 1.062 26 K HN 0.570 nan 8.250 nan 0.000 0.485 27 H N 2.179 121.254 119.070 0.008 0.000 2.353 27 H HA -0.172 4.384 4.556 0.001 0.000 0.298 27 H C 0.796 176.129 175.328 0.007 0.000 1.103 27 H CA 2.509 58.562 56.048 0.008 0.000 1.293 27 H CB 0.175 29.941 29.762 0.007 0.000 1.372 27 H HN 0.721 nan 8.280 nan 0.000 0.501 28 D N -1.140 119.266 120.400 0.010 0.000 2.378 28 D HA 0.067 4.707 4.640 0.001 0.000 0.227 28 D C 1.581 177.837 176.300 -0.072 0.000 1.012 28 D CA 1.001 54.983 54.000 -0.029 0.000 0.905 28 D CB -0.493 40.347 40.800 0.068 0.000 0.895 28 D HN 0.603 nan 8.370 nan 0.000 0.532 29 G N -0.250 108.502 108.800 -0.080 0.000 2.217 29 G HA2 -0.314 3.646 3.960 0.001 0.000 0.246 29 G HA3 -0.314 3.646 3.960 0.001 0.000 0.246 29 G C 0.390 175.277 174.900 -0.021 0.000 0.990 29 G CA -0.109 44.957 45.100 -0.056 0.000 0.627 29 G HN 0.459 nan 8.290 nan 0.000 0.522 30 R N 1.158 121.654 120.500 -0.006 0.000 2.539 30 R HA 0.441 4.781 4.340 0.001 0.000 0.275 30 R C -2.411 173.894 176.300 0.008 0.000 1.077 30 R CA -1.386 54.717 56.100 0.004 0.000 1.097 30 R CB 0.526 30.832 30.300 0.011 0.000 1.018 30 R HN 0.140 nan 8.270 nan 0.000 0.483 31 P HA 0.059 nan 4.420 nan 0.000 0.278 31 P C -1.331 175.977 177.300 0.013 0.000 1.238 31 P CA -0.444 62.663 63.100 0.011 0.000 0.794 31 P CB 0.899 32.606 31.700 0.012 0.000 0.955 32 Q N 2.265 122.074 119.800 0.014 0.000 2.333 32 Q HA 0.496 4.836 4.340 0.001 0.000 0.265 32 Q C -1.632 174.375 176.000 0.012 0.000 0.989 32 Q CA -0.203 55.609 55.803 0.015 0.000 0.842 32 Q CB 0.384 29.133 28.738 0.019 0.000 1.262 32 Q HN 0.316 nan 8.270 nan 0.000 0.451 33 L N 2.604 123.832 121.223 0.009 0.000 2.334 33 L HA 0.852 5.192 4.340 0.001 0.000 0.273 33 L C -0.425 176.450 176.870 0.008 0.000 1.013 33 L CA -0.854 53.989 54.840 0.006 0.000 0.816 33 L CB 1.986 44.045 42.059 0.000 0.000 1.278 33 L HN 0.897 nan 8.230 nan 0.000 0.431 34 S N 0.260 115.965 115.700 0.009 0.000 2.552 34 S HA 0.353 4.823 4.470 0.001 0.000 0.272 34 S C -1.325 173.285 174.600 0.016 0.000 1.150 34 S CA -1.083 57.125 58.200 0.014 0.000 0.849 34 S CB 1.400 64.612 63.200 0.020 0.000 1.113 34 S HN 0.645 nan 8.310 nan 0.000 0.458 35 N N 0.630 119.342 118.700 0.019 0.000 2.419 35 N HA 0.572 5.312 4.740 0.001 0.000 0.264 35 N C -0.453 175.081 175.510 0.040 0.000 1.031 35 N CA -0.509 52.556 53.050 0.026 0.000 0.951 35 N CB 1.409 39.907 38.487 0.018 0.000 1.101 35 N HN 0.683 nan 8.380 nan 0.000 0.488 36 V N 0.331 120.283 119.914 0.062 0.000 3.074 36 V HA 0.479 4.599 4.120 0.001 0.000 0.314 36 V C -0.602 175.558 176.094 0.110 0.000 1.117 36 V CA -0.988 61.361 62.300 0.081 0.000 1.014 36 V CB 1.982 33.859 31.823 0.090 0.000 1.057 36 V HN 0.561 nan 8.190 nan 0.000 0.438 37 Q N 1.203 121.055 119.800 0.087 0.000 2.230 37 Q HA 0.640 4.980 4.340 0.001 0.000 0.253 37 Q C -1.417 174.652 176.000 0.115 0.000 0.919 37 Q CA -0.613 55.212 55.803 0.036 0.000 0.908 37 Q CB 1.622 30.359 28.738 -0.002 0.000 1.245 37 Q HN 0.929 nan 8.270 nan 0.000 0.437 38 Y N -0.611 119.716 120.300 0.043 0.000 2.644 38 Y HA 0.551 5.102 4.550 0.000 0.000 0.338 38 Y C -1.569 174.409 175.900 0.130 0.000 1.119 38 Y CA -1.216 56.928 58.100 0.074 0.000 1.060 38 Y CB 1.273 39.756 38.460 0.038 0.000 1.294 38 Y HN 0.619 nan 8.280 nan 0.000 0.472 39 H N 2.449 121.696 119.070 0.296 0.000 2.538 39 H HA 0.418 4.974 4.556 0.001 0.000 0.353 39 H C -2.208 173.387 175.328 0.445 0.000 1.109 39 H CA -1.025 55.162 56.048 0.231 0.000 1.192 39 H CB 1.853 31.691 29.762 0.126 0.000 1.555 39 H HN 0.861 nan 8.280 nan 0.000 0.518 40 F N 5.428 125.124 119.950 -0.424 0.000 2.449 40 F HA 0.167 4.695 4.527 0.001 0.000 0.342 40 F C -0.703 174.782 175.800 -0.524 0.000 1.127 40 F CA -0.923 56.898 58.000 -0.299 0.000 0.975 40 F CB 1.096 40.100 39.000 0.006 0.000 1.146 40 F HN 0.491 nan 8.300 nan 0.000 0.444 41 D N 9.126 129.153 120.400 -0.622 0.000 2.428 41 D HA 0.214 4.854 4.640 0.001 0.000 0.221 41 D C -1.735 174.050 176.300 -0.859 0.000 1.123 41 D CA -2.577 51.104 54.000 -0.533 0.000 0.869 41 D CB 1.638 42.356 40.800 -0.136 0.000 1.032 41 D HN 0.288 nan 8.370 nan 0.000 0.506 42 P HA -0.085 nan 4.420 nan 0.000 0.226 42 P C 0.833 177.954 177.300 -0.298 0.000 1.153 42 P CA 0.587 63.179 63.100 -0.846 0.000 0.777 42 P CB 0.781 32.154 31.700 -0.545 0.000 0.794 43 R N 0.539 120.916 120.500 -0.205 0.000 2.075 43 R HA 0.115 4.455 4.340 0.001 0.000 0.220 43 R C 2.326 178.604 176.300 -0.036 0.000 1.118 43 R CA 1.204 57.255 56.100 -0.080 0.000 0.986 43 R CB -0.708 29.559 30.300 -0.056 0.000 0.884 43 R HN 0.159 nan 8.270 nan 0.000 0.439 44 K N 0.737 121.112 120.400 -0.041 0.000 2.459 44 K HA 0.164 4.484 4.320 0.001 0.000 0.193 44 K C -0.268 176.365 176.600 0.055 0.000 1.030 44 K CA 0.116 56.411 56.287 0.012 0.000 1.026 44 K CB 0.152 32.664 32.500 0.019 0.000 0.809 44 K HN 0.046 nan 8.250 nan 0.000 0.504 45 L N 1.198 122.447 121.223 0.043 0.000 3.746 45 L HA -0.220 4.120 4.340 0.001 0.000 0.542 45 L C -0.981 176.019 176.870 0.216 0.000 1.268 45 L CA 0.003 54.962 54.840 0.197 0.000 0.818 45 L CB -1.570 40.663 42.059 0.289 0.000 1.472 45 L HN 0.192 nan 8.230 nan 0.000 0.843 46 L N -1.445 119.892 121.223 0.190 0.000 2.415 46 L HA 0.895 5.236 4.340 0.001 0.000 0.256 46 L C -0.516 176.487 176.870 0.222 0.000 1.010 46 L CA -0.737 54.204 54.840 0.169 0.000 0.826 46 L CB 1.866 43.993 42.059 0.113 0.000 1.405 46 L HN 0.027 nan 8.230 nan 0.000 0.410 47 I N 1.057 121.714 120.570 0.145 0.000 2.509 47 I HA 0.555 4.725 4.170 0.001 0.000 0.293 47 I C -0.712 175.487 176.117 0.137 0.000 1.020 47 I CA -0.423 60.957 61.300 0.133 0.000 1.088 47 I CB 2.109 40.081 38.000 -0.046 0.000 1.267 47 I HN 0.682 nan 8.210 nan 0.000 0.430 48 Q N 5.197 125.123 119.800 0.211 0.000 2.353 48 Q HA 0.725 5.065 4.340 0.001 0.000 0.268 48 Q C -1.165 174.964 176.000 0.215 0.000 1.045 48 Q CA -0.812 55.112 55.803 0.202 0.000 0.811 48 Q CB 3.411 32.291 28.738 0.237 0.000 1.305 48 Q HN 0.567 nan 8.270 nan 0.000 0.447 49 V N -1.653 118.357 119.914 0.159 0.000 3.130 49 V HA 0.798 4.918 4.120 0.001 0.000 0.310 49 V C -0.879 175.288 176.094 0.123 0.000 1.158 49 V CA -0.818 61.573 62.300 0.151 0.000 1.029 49 V CB 2.100 34.002 31.823 0.131 0.000 1.057 49 V HN 0.657 nan 8.190 nan 0.000 0.436 50 S N 2.549 118.320 115.700 0.120 0.000 2.449 50 S HA 0.836 5.306 4.470 0.001 0.000 0.310 50 S C -0.561 174.088 174.600 0.082 0.000 1.096 50 S CA -0.577 57.687 58.200 0.107 0.000 1.095 50 S CB 0.409 63.692 63.200 0.137 0.000 1.007 50 S HN 1.321 nan 8.310 nan 0.000 0.474 51 I N 1.622 122.229 120.570 0.063 0.000 2.934 51 I HA 0.906 5.077 4.170 0.001 0.000 0.306 51 I C -0.238 175.899 176.117 0.034 0.000 1.110 51 I CA -1.504 59.825 61.300 0.048 0.000 1.019 51 I CB 1.718 39.745 38.000 0.044 0.000 1.227 51 I HN 0.625 nan 8.210 nan 0.000 0.434 52 A N 2.398 125.234 122.820 0.027 0.000 2.371 52 A HA 0.357 4.677 4.320 0.001 0.000 0.257 52 A C 0.037 177.631 177.584 0.017 0.000 1.089 52 A CA -0.189 51.858 52.037 0.016 0.000 0.794 52 A CB 0.439 19.447 19.000 0.013 0.000 1.029 52 A HN 0.823 nan 8.150 nan 0.000 0.488 53 E N 2.550 122.758 120.200 0.012 0.000 2.558 53 E HA 0.128 4.479 4.350 0.001 0.000 0.255 53 E C -1.955 174.654 176.600 0.014 0.000 0.968 53 E CA -0.835 55.573 56.400 0.013 0.000 0.939 53 E CB 0.210 29.915 29.700 0.009 0.000 0.921 53 E HN 0.429 nan 8.360 nan 0.000 0.477 54 P HA 0.120 nan 4.420 nan 0.000 0.271 54 P C -0.791 176.518 177.300 0.016 0.000 1.218 54 P CA 0.065 63.176 63.100 0.019 0.000 0.780 54 P CB 0.863 32.577 31.700 0.023 0.000 0.901 55 R N 0.893 121.402 120.500 0.015 0.000 2.888 55 R HA 0.654 4.995 4.340 0.001 0.000 0.264 55 R C 0.265 176.572 176.300 0.012 0.000 1.045 55 R CA -0.373 55.734 56.100 0.011 0.000 0.962 55 R CB 1.725 32.029 30.300 0.007 0.000 1.210 55 R HN 0.676 nan 8.270 nan 0.000 0.479 56 A N 1.052 123.875 122.820 0.005 0.000 5.584 56 A HA -0.343 3.977 4.320 0.001 0.000 0.303 56 A C 1.054 178.646 177.584 0.014 0.000 1.923 56 A CA 1.686 53.724 52.037 0.002 0.000 0.717 56 A CB -1.184 17.818 19.000 0.003 0.000 1.281 56 A HN 0.866 nan 8.150 nan 0.000 0.379 57 K N -1.174 119.239 120.400 0.022 0.000 2.160 57 K HA -0.125 4.195 4.320 0.001 0.000 0.206 57 K C 1.934 178.570 176.600 0.060 0.000 1.047 57 K CA 1.892 58.210 56.287 0.052 0.000 0.930 57 K CB -0.405 32.126 32.500 0.052 0.000 0.720 57 K HN 0.730 nan 8.250 nan 0.000 0.450 58 T N 0.623 115.201 114.554 0.040 0.000 3.035 58 T HA -0.073 4.277 4.350 0.001 0.000 0.268 58 T C 1.606 176.328 174.700 0.037 0.000 1.109 58 T CA 0.620 62.742 62.100 0.037 0.000 1.119 58 T CB -0.052 68.832 68.868 0.028 0.000 0.900 58 T HN 0.264 nan 8.240 nan 0.000 0.503 59 R N 1.857 122.379 120.500 0.037 0.000 2.200 59 R HA -0.059 4.282 4.340 0.001 0.000 0.234 59 R C 2.308 178.634 176.300 0.043 0.000 1.127 59 R CA 0.969 57.090 56.100 0.034 0.000 0.989 59 R CB -0.381 29.935 30.300 0.027 0.000 0.869 59 R HN 0.399 nan 8.270 nan 0.000 0.459 60 N N 0.876 119.612 118.700 0.060 0.000 2.334 60 N HA -0.222 4.518 4.740 0.001 0.000 0.187 60 N C 1.758 177.293 175.510 0.041 0.000 1.016 60 N CA 0.802 53.891 53.050 0.064 0.000 0.879 60 N CB -0.076 38.456 38.487 0.076 0.000 0.965 60 N HN 0.382 nan 8.380 nan 0.000 0.438 61 L N 0.998 122.242 121.223 0.036 0.000 2.081 61 L HA -0.193 4.147 4.340 0.001 0.000 0.212 61 L C 2.382 179.269 176.870 0.028 0.000 1.080 61 L CA 1.261 56.118 54.840 0.029 0.000 0.754 61 L CB -0.267 41.809 42.059 0.028 0.000 0.893 61 L HN 0.239 nan 8.230 nan 0.000 0.433 62 R N 0.305 120.823 120.500 0.029 0.000 2.120 62 R HA -0.166 4.174 4.340 0.001 0.000 0.234 62 R C 2.140 178.456 176.300 0.026 0.000 1.123 62 R CA 1.730 57.846 56.100 0.027 0.000 0.975 62 R CB -0.383 29.932 30.300 0.025 0.000 0.866 62 R HN 0.616 nan 8.270 nan 0.000 0.446 63 R N -0.669 119.848 120.500 0.028 0.000 2.282 63 R HA 0.123 4.463 4.340 0.001 0.000 0.195 63 R C -0.170 176.142 176.300 0.021 0.000 0.909 63 R CA 0.272 56.388 56.100 0.026 0.000 1.039 63 R CB 0.404 30.722 30.300 0.030 0.000 1.015 63 R HN -0.190 nan 8.270 nan 0.000 0.513 64 D N 1.516 121.928 120.400 0.021 0.000 2.364 64 D HA 0.171 4.811 4.640 0.001 0.000 0.251 64 D C -2.121 174.191 176.300 0.020 0.000 1.282 64 D CA -2.257 51.753 54.000 0.017 0.000 0.927 64 D CB 1.829 42.634 40.800 0.009 0.000 1.267 64 D HN -0.023 nan 8.370 nan 0.000 0.531 65 P HA 0.053 nan 4.420 nan 0.000 0.253 65 P C 0.046 177.361 177.300 0.026 0.000 1.281 65 P CA -0.185 62.930 63.100 0.025 0.000 0.792 65 P CB 0.029 31.744 31.700 0.027 0.000 1.193 66 R N 0.869 121.383 120.500 0.025 0.000 2.449 66 R HA 0.466 4.806 4.340 0.001 0.000 0.296 66 R C 0.362 176.678 176.300 0.026 0.000 1.047 66 R CA 0.148 56.265 56.100 0.028 0.000 1.018 66 R CB 0.397 30.714 30.300 0.029 0.000 0.962 66 R HN 0.135 nan 8.270 nan 0.000 0.428 67 A N 1.936 124.771 122.820 0.025 0.000 2.566 67 A HA 0.737 5.057 4.320 0.001 0.000 0.292 67 A C -1.044 176.543 177.584 0.006 0.000 1.112 67 A CA -0.653 51.393 52.037 0.015 0.000 0.707 67 A CB 2.235 21.241 19.000 0.010 0.000 1.302 67 A HN 0.562 nan 8.150 nan 0.000 0.409 68 S N -0.521 115.173 115.700 -0.011 0.000 2.579 68 S HA 0.743 5.213 4.470 0.001 0.000 0.272 68 S C -1.273 173.278 174.600 -0.083 0.000 1.141 68 S CA -0.348 57.825 58.200 -0.044 0.000 0.843 68 S CB 1.662 64.861 63.200 -0.003 0.000 1.122 68 S HN 1.117 nan 8.310 nan 0.000 0.468 69 I N 2.196 122.673 120.570 -0.154 0.000 2.534 69 I HA 0.572 4.742 4.170 0.001 0.000 0.288 69 I C -1.715 174.268 176.117 -0.224 0.000 1.077 69 I CA -0.918 60.274 61.300 -0.179 0.000 1.051 69 I CB 1.129 38.984 38.000 -0.241 0.000 1.234 69 I HN 0.683 nan 8.210 nan 0.000 0.425 70 L N 8.399 129.526 121.223 -0.160 0.000 2.295 70 L HA 0.691 5.031 4.340 0.001 0.000 0.285 70 L C -1.385 175.421 176.870 -0.106 0.000 1.035 70 L CA -0.488 54.271 54.840 -0.136 0.000 0.806 70 L CB 1.531 43.527 42.059 -0.104 0.000 1.214 70 L HN 0.451 nan 8.230 nan 0.000 0.426 71 V N 3.879 123.737 119.914 -0.093 0.000 2.495 71 V HA 0.378 4.499 4.120 0.001 0.000 0.298 71 V C -0.619 175.490 176.094 0.024 0.000 1.031 71 V CA -0.871 61.404 62.300 -0.043 0.000 0.871 71 V CB 1.734 33.492 31.823 -0.109 0.000 0.988 71 V HN 0.666 nan 8.190 nan 0.000 0.432 72 D N 2.869 123.291 120.400 0.037 0.000 2.302 72 D HA 0.575 5.215 4.640 0.001 0.000 0.248 72 D C 0.338 176.660 176.300 0.036 0.000 1.094 72 D CA 0.143 54.171 54.000 0.047 0.000 0.897 72 D CB 2.188 42.993 40.800 0.009 0.000 1.200 72 D HN 0.712 nan 8.370 nan 0.000 0.429 73 A N 1.328 124.173 122.820 0.043 0.000 2.257 73 A HA 0.252 4.572 4.320 0.001 0.000 0.290 73 A C 0.638 178.225 177.584 0.005 0.000 1.201 73 A CA -0.284 51.766 52.037 0.021 0.000 0.863 73 A CB 0.233 19.248 19.000 0.026 0.000 1.256 73 A HN 0.628 nan 8.150 nan 0.000 0.506 74 D N -1.557 118.843 120.400 -0.000 0.000 2.349 74 D HA 0.093 4.734 4.640 0.001 0.000 0.214 74 D C 0.130 176.418 176.300 -0.019 0.000 1.063 74 D CA 0.420 54.413 54.000 -0.012 0.000 0.847 74 D CB 0.088 40.884 40.800 -0.007 0.000 0.933 74 D HN 0.507 nan 8.370 nan 0.000 0.513 75 D N -0.188 120.205 120.400 -0.011 0.000 2.481 75 D HA 0.241 4.882 4.640 0.001 0.000 0.283 75 D C 1.787 178.058 176.300 -0.049 0.000 1.192 75 D CA -0.264 53.729 54.000 -0.011 0.000 1.100 75 D CB -0.321 40.492 40.800 0.021 0.000 1.166 75 D HN -0.040 nan 8.370 nan 0.000 0.584 76 G N -1.196 107.582 108.800 -0.037 0.000 2.424 76 G HA2 -0.148 3.812 3.960 0.001 0.000 0.214 76 G HA3 -0.148 3.812 3.960 0.001 0.000 0.214 76 G C 0.774 175.465 174.900 -0.349 0.000 1.202 76 G CA 0.288 45.288 45.100 -0.167 0.000 0.793 76 G HN 0.566 nan 8.290 nan 0.000 0.534 77 W N 0.461 121.791 121.300 0.050 0.000 2.725 77 W HA 0.466 5.126 4.660 0.000 0.000 0.336 77 W C 0.854 177.470 176.519 0.161 0.000 1.012 77 W CA -0.470 56.927 57.345 0.087 0.000 1.566 77 W CB 0.409 29.920 29.460 0.084 0.000 1.068 77 W HN -0.070 nan 8.180 nan 0.000 0.546 78 S N 1.567 117.435 115.700 0.279 0.000 2.568 78 S HA 0.235 4.706 4.470 0.001 0.000 0.282 78 S C -0.626 174.115 174.600 0.234 0.000 1.338 78 S CA 0.339 58.650 58.200 0.185 0.000 1.045 78 S CB 0.023 63.263 63.200 0.066 0.000 0.873 78 S HN 0.209 nan 8.310 nan 0.000 0.516 79 Y N -1.802 118.505 120.300 0.013 0.000 2.677 79 Y HA 0.723 5.273 4.550 0.000 0.000 0.334 79 Y C -1.045 174.796 175.900 -0.100 0.000 1.196 79 Y CA -1.550 56.526 58.100 -0.040 0.000 1.059 79 Y CB 0.595 39.039 38.460 -0.025 0.000 1.315 79 Y HN 0.687 nan 8.280 nan 0.000 0.455 80 A N 1.350 124.113 122.820 -0.094 0.000 2.414 80 A HA 0.850 5.170 4.320 0.001 0.000 0.306 80 A C -1.953 175.467 177.584 -0.273 0.000 1.054 80 A CA -0.905 50.968 52.037 -0.273 0.000 0.724 80 A CB 1.735 20.574 19.000 -0.269 0.000 1.267 80 A HN 0.920 nan 8.150 nan 0.000 0.418 81 V N 1.326 120.931 119.914 -0.516 0.000 2.483 81 V HA 0.679 4.800 4.120 0.001 0.000 0.297 81 V C 0.315 176.007 176.094 -0.670 0.000 1.027 81 V CA -0.354 61.562 62.300 -0.639 0.000 0.855 81 V CB 1.454 32.642 31.823 -1.059 0.000 0.995 81 V HN 1.285 nan 8.190 nan 0.000 0.424 82 A N 3.966 126.497 122.820 -0.481 0.000 2.276 82 A HA 0.763 5.084 4.320 0.001 0.000 0.316 82 A C -0.292 177.136 177.584 -0.260 0.000 1.229 82 A CA -0.430 51.359 52.037 -0.414 0.000 0.851 82 A CB 0.785 19.533 19.000 -0.421 0.000 1.165 82 A HN 0.849 nan 8.150 nan 0.000 0.513 83 E N 1.682 121.784 120.200 -0.163 0.000 2.212 83 E HA 0.671 5.021 4.350 0.001 0.000 0.268 83 E C -0.001 176.614 176.600 0.025 0.000 0.902 83 E CA -0.372 56.024 56.400 -0.006 0.000 0.779 83 E CB 1.970 31.760 29.700 0.151 0.000 1.172 83 E HN 1.008 nan 8.360 nan 0.000 0.409 84 G N 1.016 109.839 108.800 0.039 0.000 2.428 84 G HA2 0.231 4.191 3.960 0.001 0.000 0.304 84 G HA3 0.231 4.191 3.960 0.001 0.000 0.304 84 G C -1.353 173.575 174.900 0.046 0.000 1.303 84 G CA -0.613 44.518 45.100 0.052 0.000 0.825 84 G HN 0.364 nan 8.290 nan 0.000 0.484 85 T N 1.185 115.768 114.554 0.048 0.000 2.788 85 T HA 0.657 5.007 4.350 0.001 0.000 0.296 85 T C 0.557 175.280 174.700 0.038 0.000 1.009 85 T CA 0.432 62.556 62.100 0.041 0.000 0.949 85 T CB 0.967 69.860 68.868 0.041 0.000 0.946 85 T HN 1.095 nan 8.240 nan 0.000 0.453 86 A N 4.133 126.973 122.820 0.034 0.000 2.407 86 A HA 0.452 4.772 4.320 0.001 0.000 0.248 86 A C 0.139 177.745 177.584 0.036 0.000 1.082 86 A CA -0.381 51.677 52.037 0.035 0.000 0.785 86 A CB 0.325 19.344 19.000 0.032 0.000 1.020 86 A HN 0.804 nan 8.150 nan 0.000 0.489 87 Q N 0.502 120.326 119.800 0.040 0.000 2.333 87 Q HA 0.591 4.931 4.340 0.001 0.000 0.267 87 Q C -1.639 174.385 176.000 0.039 0.000 1.012 87 Q CA -0.563 55.263 55.803 0.038 0.000 0.824 87 Q CB 1.949 30.711 28.738 0.040 0.000 1.290 87 Q HN 0.553 nan 8.270 nan 0.000 0.449 88 L N 1.506 122.750 121.223 0.034 0.000 2.346 88 L HA 0.484 4.825 4.340 0.001 0.000 0.274 88 L C 0.410 177.298 176.870 0.030 0.000 1.007 88 L CA -0.453 54.408 54.840 0.034 0.000 0.818 88 L CB 1.914 43.992 42.059 0.031 0.000 1.284 88 L HN 0.688 nan 8.230 nan 0.000 0.424 89 T N -0.427 114.146 114.554 0.031 0.000 2.847 89 T HA 0.612 4.962 4.350 0.001 0.000 0.279 89 T C -2.425 172.287 174.700 0.020 0.000 0.984 89 T CA -1.601 60.515 62.100 0.025 0.000 0.988 89 T CB 1.039 69.923 68.868 0.027 0.000 1.040 89 T HN 0.400 nan 8.240 nan 0.000 0.528 90 P HA 0.290 nan 4.420 nan 0.000 0.274 90 P C -2.632 174.673 177.300 0.009 0.000 1.246 90 P CA -1.696 61.411 63.100 0.011 0.000 0.795 90 P CB -0.508 31.196 31.700 0.008 0.000 1.006 91 P HA 0.057 nan 4.420 nan 0.000 0.271 91 P C -0.299 176.999 177.300 -0.004 0.000 1.218 91 P CA 0.017 63.119 63.100 0.003 0.000 0.780 91 P CB 0.295 31.996 31.700 0.002 0.000 0.901 92 A N 2.661 125.474 122.820 -0.011 0.000 2.546 92 A HA 0.352 4.672 4.320 0.001 0.000 0.243 92 A C 1.204 178.775 177.584 -0.021 0.000 1.063 92 A CA 0.585 52.609 52.037 -0.021 0.000 0.757 92 A CB -0.569 18.407 19.000 -0.040 0.000 0.991 92 A HN 0.641 nan 8.150 nan 0.000 0.503 93 A N 1.778 124.587 122.820 -0.019 0.000 2.377 93 A HA 0.658 4.978 4.320 0.001 0.000 0.209 93 A C 0.813 178.387 177.584 -0.017 0.000 1.359 93 A CA 0.937 52.965 52.037 -0.016 0.000 1.026 93 A CB 0.068 19.062 19.000 -0.010 0.000 1.224 93 A HN 2.127 nan 8.150 nan 0.000 0.528 94 A N 0.291 123.099 122.820 -0.019 0.000 2.449 94 A HA 0.695 5.016 4.320 0.001 0.000 0.302 94 A C -2.256 175.314 177.584 -0.022 0.000 1.048 94 A CA -1.431 50.596 52.037 -0.018 0.000 0.708 94 A CB 0.938 19.930 19.000 -0.013 0.000 1.274 94 A HN -0.047 nan 8.150 nan 0.000 0.410 95 P HA -0.143 nan 4.420 nan 0.000 0.226 95 P C 0.063 177.352 177.300 -0.018 0.000 1.146 95 P CA 1.702 64.789 63.100 -0.022 0.000 0.773 95 P CB 0.171 31.864 31.700 -0.012 0.000 0.772 96 D N -1.192 119.197 120.400 -0.018 0.000 2.563 96 D HA 0.023 4.663 4.640 0.001 0.000 0.237 96 D C -0.080 176.207 176.300 -0.022 0.000 1.282 96 D CA -0.323 53.664 54.000 -0.022 0.000 0.816 96 D CB -0.431 40.357 40.800 -0.019 0.000 1.066 96 D HN 0.122 nan 8.370 nan 0.000 0.501 97 D N 0.198 120.586 120.400 -0.019 0.000 2.398 97 D HA 0.009 4.649 4.640 0.001 0.000 0.247 97 D C 0.861 177.151 176.300 -0.016 0.000 1.227 97 D CA -0.351 53.639 54.000 -0.016 0.000 0.980 97 D CB 0.881 41.674 40.800 -0.012 0.000 1.106 97 D HN -0.350 nan 8.370 nan 0.000 0.493 98 D N -0.397 119.996 120.400 -0.011 0.000 2.149 98 D HA -0.138 4.502 4.640 0.001 0.000 0.198 98 D C 1.818 178.116 176.300 -0.003 0.000 0.990 98 D CA 1.557 55.551 54.000 -0.009 0.000 0.839 98 D CB -0.532 40.265 40.800 -0.005 0.000 0.948 98 D HN 0.499 nan 8.370 nan 0.000 0.460 99 T N 0.455 115.008 114.554 -0.000 0.000 2.708 99 T HA -0.087 4.264 4.350 0.001 0.000 0.266 99 T C 2.271 176.978 174.700 0.011 0.000 1.037 99 T CA 0.794 62.899 62.100 0.007 0.000 1.146 99 T CB -0.294 68.577 68.868 0.004 0.000 0.865 99 T HN -0.011 nan 8.240 nan 0.000 0.435 100 V N 1.736 121.648 119.914 -0.003 0.000 2.343 100 V HA -0.126 3.995 4.120 0.001 0.000 0.247 100 V C 2.675 178.780 176.094 0.019 0.000 1.051 100 V CA 1.459 63.760 62.300 0.002 0.000 1.036 100 V CB -0.525 31.285 31.823 -0.022 0.000 0.654 100 V HN 0.410 nan 8.190 nan 0.000 0.451 101 E N 0.498 120.689 120.200 -0.015 0.000 2.085 101 E HA -0.201 4.150 4.350 0.001 0.000 0.194 101 E C 2.361 178.945 176.600 -0.026 0.000 0.994 101 E CA 1.584 57.957 56.400 -0.046 0.000 0.801 101 E CB -0.491 29.179 29.700 -0.051 0.000 0.743 101 E HN 0.591 nan 8.360 nan 0.000 0.453 102 A N 0.915 123.738 122.820 0.005 0.000 1.930 102 A HA -0.087 4.234 4.320 0.001 0.000 0.217 102 A C 2.343 179.966 177.584 0.064 0.000 1.175 102 A CA 0.838 52.889 52.037 0.023 0.000 0.627 102 A CB -0.562 18.456 19.000 0.030 0.000 0.815 102 A HN 0.175 nan 8.150 nan 0.000 0.443 103 L N -0.627 120.660 121.223 0.107 0.000 2.217 103 L HA -0.072 4.268 4.340 0.001 0.000 0.211 103 L C 2.260 179.327 176.870 0.329 0.000 1.107 103 L CA 0.649 55.621 54.840 0.219 0.000 0.783 103 L CB -0.346 41.840 42.059 0.212 0.000 0.919 103 L HN 0.374 nan 8.230 nan 0.000 0.442 104 I N -0.287 120.399 120.570 0.193 0.000 2.353 104 I HA -0.215 3.955 4.170 0.001 0.000 0.248 104 I C 2.733 178.823 176.117 -0.044 0.000 1.119 104 I CA 0.973 62.260 61.300 -0.020 0.000 1.417 104 I CB -0.305 37.465 38.000 -0.383 0.000 1.078 104 I HN 0.184 nan 8.210 nan 0.000 0.421 105 A N 0.681 123.481 122.820 -0.034 0.000 1.930 105 A HA -0.194 4.127 4.320 0.001 0.000 0.217 105 A C 2.222 179.806 177.584 -0.000 0.000 1.175 105 A CA 1.280 53.297 52.037 -0.034 0.000 0.627 105 A CB -0.664 18.310 19.000 -0.042 0.000 0.815 105 A HN 0.364 nan 8.150 nan 0.000 0.443 106 L N -1.632 119.622 121.223 0.052 0.000 2.017 106 L HA -0.140 4.200 4.340 0.001 0.000 0.208 106 L C 2.292 179.205 176.870 0.071 0.000 1.073 106 L CA 2.346 57.212 54.840 0.044 0.000 0.745 106 L CB -0.945 41.188 42.059 0.123 0.000 0.894 106 L HN 0.504 nan 8.230 nan 0.000 0.432 107 Y N 0.439 120.774 120.300 0.059 0.000 2.165 107 Y HA -0.285 4.266 4.550 0.001 0.000 0.286 107 Y C 2.728 178.659 175.900 0.051 0.000 1.155 107 Y CA 2.010 60.136 58.100 0.044 0.000 1.164 107 Y CB -0.196 38.206 38.460 -0.097 0.000 0.978 107 Y HN 0.158 nan 8.280 nan 0.000 0.513 108 R N -0.155 120.530 120.500 0.309 0.000 2.096 108 R HA -0.177 4.163 4.340 0.001 0.000 0.235 108 R C 1.950 178.260 176.300 0.017 0.000 1.127 108 R CA 1.397 57.626 56.100 0.216 0.000 0.968 108 R CB -0.308 30.096 30.300 0.172 0.000 0.861 108 R HN 0.407 nan 8.270 nan 0.000 0.440 109 N N 0.409 119.054 118.700 -0.091 0.000 2.216 109 N HA -0.078 4.662 4.740 0.001 0.000 0.183 109 N C 1.768 177.209 175.510 -0.116 0.000 1.017 109 N CA 1.144 54.067 53.050 -0.213 0.000 0.861 109 N CB 0.084 38.165 38.487 -0.677 0.000 0.986 109 N HN 0.257 nan 8.380 nan 0.000 0.428 110 I N -0.100 120.392 120.570 -0.130 0.000 2.429 110 I HA -0.014 4.157 4.170 0.001 0.000 0.247 110 I C 1.910 177.902 176.117 -0.208 0.000 1.099 110 I CA 0.729 61.949 61.300 -0.134 0.000 1.422 110 I CB 0.033 37.941 38.000 -0.154 0.000 1.112 110 I HN 0.003 nan 8.210 nan 0.000 0.430 111 A N -0.225 122.382 122.820 -0.355 0.000 2.192 111 A HA 0.583 4.903 4.320 0.001 0.000 0.208 111 A C 1.108 178.605 177.584 -0.146 0.000 1.220 111 A CA 0.622 52.451 52.037 -0.348 0.000 0.900 111 A CB 0.191 18.768 19.000 -0.705 0.000 0.937 111 A HN 0.474 nan 8.150 nan 0.000 0.487 112 G N -0.373 108.400 108.800 -0.045 0.000 2.416 112 G HA2 0.033 3.994 3.960 0.001 0.000 0.203 112 G HA3 0.033 3.994 3.960 0.001 0.000 0.203 112 G C -0.676 174.370 174.900 0.244 0.000 1.227 112 G CA -0.144 45.006 45.100 0.083 0.000 1.041 112 G HN 0.470 nan 8.290 nan 0.000 0.546 113 E N 0.341 120.646 120.200 0.175 0.000 2.299 113 E HA 0.504 4.854 4.350 0.001 0.000 0.272 113 E C 0.346 176.882 176.600 -0.107 0.000 1.043 113 E CA 0.005 56.512 56.400 0.178 0.000 0.895 113 E CB 0.189 29.969 29.700 0.132 0.000 1.011 113 E HN 0.669 nan 8.360 nan 0.000 0.432 114 H N 2.103 120.686 119.070 -0.812 0.000 2.615 114 H HA 0.164 4.720 4.556 0.001 0.000 0.363 114 H C 0.819 175.575 175.328 -0.954 0.000 1.148 114 H CA 0.510 55.784 56.048 -1.290 0.000 1.401 114 H CB 1.063 29.212 29.762 -2.689 0.000 1.461 114 H HN 0.530 nan 8.280 nan 0.000 0.588 115 S N 1.383 116.570 115.700 -0.855 0.000 2.414 115 S HA -0.071 4.399 4.470 0.001 0.000 0.227 115 S C 0.236 174.675 174.600 -0.268 0.000 1.022 115 S CA 0.970 58.898 58.200 -0.453 0.000 0.958 115 S CB 0.259 63.233 63.200 -0.377 0.000 0.797 115 S HN 0.690 nan 8.310 nan 0.000 0.493 116 D N -0.897 119.439 120.400 -0.106 0.000 2.468 116 D HA 0.197 4.837 4.640 0.001 0.000 0.272 116 D C -0.249 176.126 176.300 0.125 0.000 1.221 116 D CA -0.524 53.503 54.000 0.045 0.000 0.860 116 D CB -0.132 40.701 40.800 0.055 0.000 1.190 116 D HN 0.211 nan 8.370 nan 0.000 0.509 117 W N 1.307 122.660 121.300 0.090 0.000 2.331 117 W HA -0.156 4.505 4.660 0.001 0.000 0.291 117 W C 1.730 178.238 176.519 -0.019 0.000 1.214 117 W CA 0.263 57.577 57.345 -0.052 0.000 1.228 117 W CB 0.312 29.746 29.460 -0.042 0.000 1.135 117 W HN 0.307 nan 8.180 nan 0.000 0.537 118 D N -0.247 120.290 120.400 0.228 0.000 2.144 118 D HA -0.184 4.456 4.640 0.001 0.000 0.200 118 D C 1.584 177.940 176.300 0.092 0.000 0.978 118 D CA 1.616 55.697 54.000 0.135 0.000 0.833 118 D CB -0.558 40.298 40.800 0.094 0.000 0.961 118 D HN 0.166 nan 8.370 nan 0.000 0.470 119 D N -0.211 120.242 120.400 0.088 0.000 2.097 119 D HA -0.196 4.444 4.640 0.001 0.000 0.197 119 D C 2.021 178.343 176.300 0.037 0.000 0.984 119 D CA 0.707 54.745 54.000 0.063 0.000 0.826 119 D CB -0.275 40.581 40.800 0.093 0.000 0.973 119 D HN 0.155 nan 8.370 nan 0.000 0.460 120 Y N 1.528 121.730 120.300 -0.164 0.000 2.097 120 Y HA -0.198 4.352 4.550 0.001 0.000 0.282 120 Y C 2.431 178.283 175.900 -0.079 0.000 1.152 120 Y CA 2.111 60.059 58.100 -0.253 0.000 1.136 120 Y CB -0.261 37.867 38.460 -0.554 0.000 0.975 120 Y HN -0.106 nan 8.280 nan 0.000 0.498 121 R N -0.204 120.301 120.500 0.010 0.000 2.096 121 R HA -0.276 4.064 4.340 0.001 0.000 0.240 121 R C 2.268 178.502 176.300 -0.110 0.000 1.139 121 R CA 2.148 58.213 56.100 -0.059 0.000 0.952 121 R CB -0.537 29.782 30.300 0.030 0.000 0.854 121 R HN 0.569 nan 8.270 nan 0.000 0.436 122 Q N 0.301 120.063 119.800 -0.062 0.000 2.167 122 Q HA -0.029 4.311 4.340 0.001 0.000 0.202 122 Q C 1.889 177.839 176.000 -0.084 0.000 0.970 122 Q CA 1.672 57.442 55.803 -0.056 0.000 0.855 122 Q CB -0.323 28.402 28.738 -0.022 0.000 0.911 122 Q HN 0.279 nan 8.270 nan 0.000 0.438 123 A N 0.882 123.630 122.820 -0.120 0.000 1.902 123 A HA -0.101 4.219 4.320 0.001 0.000 0.217 123 A C 2.116 179.599 177.584 -0.169 0.000 1.181 123 A CA 1.745 53.706 52.037 -0.126 0.000 0.623 123 A CB -0.511 18.413 19.000 -0.125 0.000 0.818 123 A HN 0.386 nan 8.150 nan 0.000 0.443 124 M N -0.311 119.117 119.600 -0.287 0.000 2.108 124 M HA -0.112 4.369 4.480 0.001 0.000 0.261 124 M C 2.208 178.430 176.300 -0.130 0.000 1.066 124 M CA 1.332 56.481 55.300 -0.252 0.000 1.107 124 M CB -1.464 30.934 32.600 -0.336 0.000 1.356 124 M HN 0.241 nan 8.290 nan 0.000 0.406 125 V N -0.136 119.713 119.914 -0.107 0.000 2.307 125 V HA -0.218 3.902 4.120 0.001 0.000 0.245 125 V C 2.383 178.448 176.094 -0.048 0.000 1.045 125 V CA 2.049 64.311 62.300 -0.063 0.000 1.024 125 V CB -1.221 30.572 31.823 -0.050 0.000 0.651 125 V HN 0.455 nan 8.190 nan 0.000 0.449 126 T N -0.615 113.909 114.554 -0.050 0.000 2.803 126 T HA -0.198 4.152 4.350 0.001 0.000 0.269 126 T C 1.486 176.169 174.700 -0.029 0.000 1.052 126 T CA 1.780 63.860 62.100 -0.033 0.000 1.136 126 T CB -0.296 68.554 68.868 -0.030 0.000 0.864 126 T HN 0.418 nan 8.240 nan 0.000 0.467 127 D N 0.299 120.676 120.400 -0.038 0.000 2.340 127 D HA 0.113 4.753 4.640 0.001 0.000 0.217 127 D C 0.364 176.652 176.300 -0.021 0.000 1.081 127 D CA -0.216 53.769 54.000 -0.026 0.000 0.842 127 D CB -0.096 40.688 40.800 -0.027 0.000 0.934 127 D HN 0.148 nan 8.370 nan 0.000 0.511 128 R N 0.486 120.971 120.500 -0.025 0.000 3.405 128 R HA -0.197 4.143 4.340 0.001 0.000 0.258 128 R C -0.309 175.983 176.300 -0.013 0.000 1.030 128 R CA 0.283 56.373 56.100 -0.017 0.000 0.691 128 R CB -1.332 28.963 30.300 -0.008 0.000 1.093 128 R HN 0.118 nan 8.270 nan 0.000 0.448 129 R N 0.532 121.017 120.500 -0.024 0.000 2.585 129 R HA 0.121 4.462 4.340 0.001 0.000 0.275 129 R C 0.274 176.576 176.300 0.004 0.000 1.018 129 R CA 0.264 56.357 56.100 -0.012 0.000 1.072 129 R CB 0.638 30.918 30.300 -0.033 0.000 0.953 129 R HN 0.001 nan 8.270 nan 0.000 0.419 130 V N 4.799 124.726 119.914 0.021 0.000 2.604 130 V HA 0.338 4.459 4.120 0.001 0.000 0.305 130 V C 0.099 176.221 176.094 0.047 0.000 1.043 130 V CA -0.866 61.452 62.300 0.029 0.000 0.888 130 V CB 2.243 34.083 31.823 0.028 0.000 0.995 130 V HN 0.562 nan 8.190 nan 0.000 0.429 131 L N 5.446 126.700 121.223 0.052 0.000 2.257 131 L HA 0.566 4.906 4.340 0.001 0.000 0.290 131 L C -0.541 176.368 176.870 0.065 0.000 1.044 131 L CA -0.376 54.505 54.840 0.069 0.000 0.810 131 L CB 0.921 43.023 42.059 0.072 0.000 1.193 131 L HN 0.636 nan 8.230 nan 0.000 0.425 132 L N 5.085 126.351 121.223 0.072 0.000 2.264 132 L HA 0.430 4.771 4.340 0.001 0.000 0.289 132 L C -0.507 176.409 176.870 0.075 0.000 1.044 132 L CA -0.090 54.788 54.840 0.064 0.000 0.807 132 L CB 1.360 43.453 42.059 0.058 0.000 1.192 132 L HN 0.539 nan 8.230 nan 0.000 0.425 133 T N 6.270 120.865 114.554 0.068 0.000 2.758 133 T HA 0.403 4.753 4.350 0.001 0.000 0.285 133 T C -0.603 174.134 174.700 0.062 0.000 0.981 133 T CA -0.213 61.933 62.100 0.076 0.000 0.965 133 T CB 1.203 70.116 68.868 0.074 0.000 0.927 133 T HN 0.413 nan 8.240 nan 0.000 0.448 134 L N 7.739 128.998 121.223 0.061 0.000 2.337 134 L HA 0.454 4.795 4.340 0.001 0.000 0.269 134 L C -2.412 174.489 176.870 0.051 0.000 1.018 134 L CA -2.177 52.688 54.840 0.042 0.000 0.876 134 L CB 0.908 42.973 42.059 0.010 0.000 1.236 134 L HN 0.284 nan 8.230 nan 0.000 0.436 135 P HA 0.131 nan 4.420 nan 0.000 0.271 135 P C -0.297 177.051 177.300 0.081 0.000 1.220 135 P CA 0.065 63.215 63.100 0.084 0.000 0.768 135 P CB 0.801 32.551 31.700 0.083 0.000 0.848 136 I N 2.429 123.056 120.570 0.096 0.000 2.452 136 I HA 0.001 4.171 4.170 0.001 0.000 0.287 136 I C 1.411 177.641 176.117 0.189 0.000 1.079 136 I CA 0.395 61.721 61.300 0.043 0.000 1.387 136 I CB 0.198 38.145 38.000 -0.089 0.000 1.404 136 I HN 0.337 nan 8.210 nan 0.000 0.522 137 S N 3.604 119.405 115.700 0.168 0.000 2.499 137 S HA 0.069 4.539 4.470 0.001 0.000 0.225 137 S C 0.252 175.118 174.600 0.442 0.000 1.050 137 S CA 0.293 58.672 58.200 0.299 0.000 0.928 137 S CB 0.122 63.434 63.200 0.187 0.000 0.803 137 S HN 0.692 nan 8.310 nan 0.000 0.506 138 H N -0.022 119.105 119.070 0.095 0.000 2.894 138 H HA 0.602 5.158 4.556 0.001 0.000 0.367 138 H C -2.071 173.163 175.328 -0.156 0.000 1.144 138 H CA -0.568 55.545 56.048 0.109 0.000 1.180 138 H CB 1.666 31.524 29.762 0.161 0.000 1.758 138 H HN -0.042 nan 8.280 nan 0.000 0.541 139 V N 5.948 125.684 119.914 -0.297 0.000 2.577 139 V HA 0.304 4.425 4.120 0.001 0.000 0.303 139 V C -1.187 174.731 176.094 -0.295 0.000 1.042 139 V CA -0.653 61.360 62.300 -0.479 0.000 0.872 139 V CB 1.044 32.511 31.823 -0.592 0.000 0.998 139 V HN 0.673 nan 8.190 nan 0.000 0.423 140 Y N 2.337 122.366 120.300 -0.452 0.000 2.677 140 Y HA 1.043 5.593 4.550 0.000 0.000 0.334 140 Y C 0.167 175.911 175.900 -0.259 0.000 1.154 140 Y CA -0.410 57.510 58.100 -0.300 0.000 1.070 140 Y CB 1.711 39.987 38.460 -0.306 0.000 1.294 140 Y HN 1.071 nan 8.280 nan 0.000 0.475 141 G N 0.164 108.905 108.800 -0.098 0.000 2.291 141 G HA2 0.313 4.273 3.960 0.001 0.000 0.249 141 G HA3 0.313 4.273 3.960 0.001 0.000 0.249 141 G C -2.670 171.914 174.900 -0.527 0.000 1.340 141 G CA -0.530 44.249 45.100 -0.535 0.000 1.017 141 G HN 1.037 nan 8.290 nan 0.000 0.470 142 L N 1.920 122.642 121.223 -0.835 0.000 2.377 142 L HA 0.698 5.039 4.340 0.001 0.000 0.270 142 L C -2.483 174.234 176.870 -0.254 0.000 0.991 142 L CA -2.029 52.578 54.840 -0.388 0.000 0.851 142 L CB 1.709 43.618 42.059 -0.249 0.000 1.218 142 L HN 0.283 nan 8.230 nan 0.000 0.420 143 P HA 0.266 nan 4.420 nan 0.000 0.271 143 P C -2.529 174.749 177.300 -0.036 0.000 1.220 143 P CA -0.855 62.194 63.100 -0.085 0.000 0.768 143 P CB -0.006 31.661 31.700 -0.055 0.000 0.848 144 P HA 0.202 nan 4.420 nan 0.000 0.274 144 P C 0.073 177.378 177.300 0.008 0.000 1.246 144 P CA 0.085 63.190 63.100 0.007 0.000 0.795 144 P CB 0.943 32.649 31.700 0.009 0.000 1.006 145 G N 0.105 108.915 108.800 0.017 0.000 3.075 145 G HA2 0.518 4.479 3.960 0.001 0.000 0.253 145 G HA3 0.518 4.479 3.960 0.001 0.000 0.253 145 G C -0.515 174.394 174.900 0.015 0.000 1.353 145 G CA -1.087 44.022 45.100 0.015 0.000 1.051 145 G HN 0.615 nan 8.290 nan 0.000 0.553 146 M N 1.139 120.747 119.600 0.014 0.000 2.260 146 M HA 0.335 4.815 4.480 0.001 0.000 0.348 146 M C 0.390 176.699 176.300 0.014 0.000 1.342 146 M CA 0.478 55.786 55.300 0.013 0.000 1.040 146 M CB 0.104 32.711 32.600 0.012 0.000 1.810 146 M HN 0.742 nan 8.290 nan 0.000 0.453 147 R N 0.000 120.507 120.500 0.012 0.000 2.786 147 R HA 0.000 4.340 4.340 0.001 0.000 0.208 147 R CA 0.000 56.107 56.100 0.011 0.000 0.921 147 R CB 0.000 30.308 30.300 0.013 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535