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 3c09_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcSASSSVT YMYWYQQKPG KAPKLLIYDT DATA SEQUENCE SNLASGVPSR FSGSGSGTDY TFTISSLQPE DIATYYcQQW SSHIFTFGQG DATA SEQUENCE TKVEIKRTVA APSVFIFPPS DEQLXXXTAS VVCLLNNFYP REXXXXXXXX DATA SEQUENCE XXXXXGNSQE SVTEQDSKDS TYSLSSTLTX XXXXXXXXXX XXXXVTHQGL DATA SEQUENCE SSPVTK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.024 0.000 2.045 1 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 1 D CB 0.000 40.769 40.800 -0.052 0.000 0.688 2 I N 1.998 122.549 120.570 -0.031 0.000 2.371 2 I HA 0.547 4.718 4.170 0.001 0.000 0.290 2 I C -0.124 176.000 176.117 0.012 0.000 1.028 2 I CA -0.385 60.907 61.300 -0.015 0.000 1.345 2 I CB 1.627 39.609 38.000 -0.030 0.000 1.407 2 I HN 0.173 nan 8.210 nan 0.000 0.501 3 Q N 5.924 125.739 119.800 0.025 0.000 2.256 3 Q HA 0.619 4.959 4.340 0.001 0.000 0.257 3 Q C -0.838 175.196 176.000 0.056 0.000 0.936 3 Q CA -0.242 55.586 55.803 0.041 0.000 0.903 3 Q CB 1.818 30.579 28.738 0.038 0.000 1.263 3 Q HN 0.436 nan 8.270 nan 0.000 0.440 4 M N 1.805 121.447 119.600 0.070 0.000 2.227 4 M HA 0.409 4.889 4.480 0.001 0.000 0.335 4 M C -0.778 175.578 176.300 0.093 0.000 1.053 4 M CA -0.350 55.001 55.300 0.085 0.000 0.973 4 M CB 1.641 34.295 32.600 0.089 0.000 1.623 4 M HN 0.456 nan 8.290 nan 0.000 0.434 5 T N 3.162 117.775 114.554 0.098 0.000 2.821 5 T HA 0.363 4.713 4.350 0.001 0.000 0.307 5 T C -0.249 174.526 174.700 0.125 0.000 1.034 5 T CA -0.470 61.689 62.100 0.099 0.000 0.953 5 T CB 1.286 70.202 68.868 0.081 0.000 0.968 5 T HN 0.534 nan 8.240 nan 0.000 0.462 6 Q N 2.649 122.528 119.800 0.132 0.000 2.316 6 Q HA 0.612 4.953 4.340 0.001 0.000 0.264 6 Q C -0.810 175.273 176.000 0.137 0.000 0.987 6 Q CA -0.594 55.310 55.803 0.168 0.000 0.852 6 Q CB 1.196 30.044 28.738 0.184 0.000 1.287 6 Q HN 0.775 nan 8.270 nan 0.000 0.448 7 S N 3.398 119.185 115.700 0.145 0.000 2.549 7 S HA 0.780 5.250 4.470 0.001 0.000 0.280 7 S C -2.860 171.801 174.600 0.101 0.000 1.109 7 S CA -1.294 56.969 58.200 0.104 0.000 0.905 7 S CB 2.148 65.398 63.200 0.084 0.000 1.081 7 S HN 0.440 nan 8.310 nan 0.000 0.477 8 P HA 0.390 nan 4.420 nan 0.000 0.281 8 P C 0.864 178.198 177.300 0.056 0.000 1.281 8 P CA -0.683 62.452 63.100 0.058 0.000 0.811 8 P CB 0.694 32.421 31.700 0.044 0.000 1.154 9 S N -0.870 114.857 115.700 0.046 0.000 2.355 9 S HA -0.025 4.445 4.470 0.001 0.000 0.222 9 S C 1.041 175.661 174.600 0.033 0.000 1.031 9 S CA 1.079 59.301 58.200 0.037 0.000 0.993 9 S CB -0.935 62.286 63.200 0.034 0.000 0.859 9 S HN 0.750 nan 8.310 nan 0.000 0.453 10 S N 0.369 116.092 115.700 0.038 0.000 2.667 10 S HA 0.808 5.279 4.470 0.001 0.000 0.292 10 S C -1.302 173.325 174.600 0.046 0.000 1.126 10 S CA -0.840 57.387 58.200 0.045 0.000 0.881 10 S CB 1.931 65.157 63.200 0.044 0.000 1.132 10 S HN 0.783 nan 8.310 nan 0.000 0.492 11 L N 0.470 121.726 121.223 0.055 0.000 2.643 11 L HA 0.756 5.097 4.340 0.001 0.000 0.257 11 L C -1.322 175.584 176.870 0.059 0.000 0.922 11 L CA 0.053 54.922 54.840 0.047 0.000 0.909 11 L CB 1.577 43.655 42.059 0.032 0.000 1.424 11 L HN 0.974 nan 8.230 nan 0.000 0.422 12 S N 3.293 119.026 115.700 0.056 0.000 2.532 12 S HA 1.017 5.487 4.470 0.001 0.000 0.299 12 S C -0.991 173.635 174.600 0.043 0.000 1.105 12 S CA 0.326 58.568 58.200 0.070 0.000 1.018 12 S CB 1.402 64.665 63.200 0.106 0.000 1.021 12 S HN 1.471 nan 8.310 nan 0.000 0.483 13 A N 3.007 125.843 122.820 0.028 0.000 2.539 13 A HA 0.817 5.138 4.320 0.001 0.000 0.296 13 A C -0.326 177.249 177.584 -0.016 0.000 1.073 13 A CA -0.767 51.269 52.037 -0.000 0.000 0.700 13 A CB 1.506 20.493 19.000 -0.023 0.000 1.296 13 A HN 0.850 nan 8.150 nan 0.000 0.405 14 S N 0.010 115.695 115.700 -0.024 0.000 2.632 14 S HA 0.511 4.981 4.470 0.001 0.000 0.267 14 S C 0.518 175.087 174.600 -0.052 0.000 1.276 14 S CA -0.679 57.496 58.200 -0.040 0.000 0.998 14 S CB 0.948 64.130 63.200 -0.030 0.000 0.953 14 S HN 0.941 nan 8.310 nan 0.000 0.547 15 V N 0.783 120.660 119.914 -0.061 0.000 3.032 15 V HA 0.337 4.458 4.120 0.001 0.000 0.307 15 V C 1.577 177.635 176.094 -0.059 0.000 1.097 15 V CA 0.329 62.593 62.300 -0.061 0.000 1.191 15 V CB -0.927 30.860 31.823 -0.060 0.000 0.964 15 V HN 1.357 nan 8.190 nan 0.000 0.494 16 G N 1.835 110.595 108.800 -0.066 0.000 2.379 16 G HA2 -0.214 3.747 3.960 0.001 0.000 0.297 16 G HA3 -0.214 3.747 3.960 0.001 0.000 0.297 16 G C -0.189 174.666 174.900 -0.075 0.000 1.004 16 G CA 0.547 45.604 45.100 -0.073 0.000 0.921 16 G HN 0.846 nan 8.290 nan 0.000 0.511 17 D N -1.176 119.175 120.400 -0.081 0.000 2.326 17 D HA 0.572 5.213 4.640 0.001 0.000 0.251 17 D C 0.803 177.039 176.300 -0.106 0.000 1.023 17 D CA -0.665 53.288 54.000 -0.078 0.000 0.966 17 D CB 0.745 41.507 40.800 -0.063 0.000 1.156 17 D HN 0.268 nan 8.370 nan 0.000 0.494 18 R N 0.274 120.714 120.500 -0.101 0.000 2.404 18 R HA 0.603 4.944 4.340 0.001 0.000 0.291 18 R C -1.229 174.998 176.300 -0.122 0.000 1.025 18 R CA -0.552 55.471 56.100 -0.127 0.000 0.991 18 R CB 0.789 31.022 30.300 -0.111 0.000 1.053 18 R HN 0.150 nan 8.270 nan 0.000 0.479 19 V N 2.316 122.134 119.914 -0.160 0.000 2.709 19 V HA 0.372 4.493 4.120 0.001 0.000 0.308 19 V C -0.701 175.295 176.094 -0.163 0.000 1.062 19 V CA -0.680 61.535 62.300 -0.143 0.000 0.901 19 V CB 2.371 34.098 31.823 -0.160 0.000 1.003 19 V HN 0.804 nan 8.190 nan 0.000 0.425 20 T N 5.768 120.256 114.554 -0.109 0.000 2.906 20 T HA 0.604 4.955 4.350 0.001 0.000 0.302 20 T C -0.475 174.204 174.700 -0.036 0.000 1.002 20 T CA -0.122 61.919 62.100 -0.097 0.000 0.988 20 T CB 0.576 69.397 68.868 -0.078 0.000 0.972 20 T HN 0.403 nan 8.240 nan 0.000 0.447 21 I N 3.995 124.553 120.570 -0.020 0.000 2.336 21 I HA 0.389 4.560 4.170 0.001 0.000 0.292 21 I C 0.909 177.106 176.117 0.132 0.000 0.991 21 I CA -0.720 60.623 61.300 0.073 0.000 1.227 21 I CB 1.590 39.658 38.000 0.114 0.000 1.366 21 I HN 0.559 nan 8.210 nan 0.000 0.466 22 T N 1.754 116.425 114.554 0.195 0.000 2.936 22 T HA 0.541 4.892 4.350 0.001 0.000 0.282 22 T C -0.595 174.327 174.700 0.370 0.000 1.003 22 T CA -0.775 61.479 62.100 0.256 0.000 1.005 22 T CB 2.005 70.965 68.868 0.154 0.000 1.097 22 T HN 0.647 nan 8.240 nan 0.000 0.532 23 c N 1.967 120.793 118.600 0.377 0.000 2.887 23 c HA 0.661 5.231 4.570 0.001 0.000 0.379 23 c C -0.079 174.170 174.090 0.264 0.000 1.064 23 c CA -0.613 55.919 56.329 0.338 0.000 1.282 23 c CB 0.107 42.855 42.510 0.397 0.000 1.749 23 c HN 1.064 nan 8.230 nan 0.000 0.489 24 S N 3.574 119.380 115.700 0.176 0.000 2.541 24 S HA 0.852 5.323 4.470 0.001 0.000 0.283 24 S C -0.024 174.650 174.600 0.124 0.000 1.196 24 S CA 0.041 58.317 58.200 0.127 0.000 1.062 24 S CB 1.166 64.417 63.200 0.085 0.000 1.009 24 S HN 1.291 nan 8.310 nan 0.000 0.502 25 A N 3.129 126.018 122.820 0.114 0.000 2.330 25 A HA 0.621 4.941 4.320 0.001 0.000 0.327 25 A C 1.042 178.661 177.584 0.058 0.000 1.155 25 A CA -0.298 51.801 52.037 0.103 0.000 0.803 25 A CB 1.076 20.171 19.000 0.158 0.000 1.208 25 A HN 1.075 nan 8.150 nan 0.000 0.477 26 S N 1.785 117.511 115.700 0.044 0.000 2.343 26 S HA -0.033 4.438 4.470 0.001 0.000 0.212 26 S C 1.357 175.967 174.600 0.015 0.000 1.033 26 S CA 1.205 59.420 58.200 0.026 0.000 1.004 26 S CB -0.746 62.466 63.200 0.020 0.000 0.977 26 S HN 1.250 nan 8.310 nan 0.000 0.427 27 S N 1.867 117.571 115.700 0.007 0.000 2.617 27 S HA 0.450 4.921 4.470 0.001 0.000 0.269 27 S C 0.249 174.856 174.600 0.012 0.000 1.292 27 S CA -0.347 57.851 58.200 -0.003 0.000 1.010 27 S CB 0.558 63.744 63.200 -0.024 0.000 0.944 27 S HN 0.756 nan 8.310 nan 0.000 0.536 28 S N 1.693 117.398 115.700 0.009 0.000 2.576 28 S HA 0.578 5.048 4.470 0.001 0.000 0.276 28 S C 0.046 174.663 174.600 0.028 0.000 1.339 28 S CA -0.301 57.921 58.200 0.037 0.000 1.039 28 S CB 0.099 63.313 63.200 0.023 0.000 0.902 28 S HN 1.339 nan 8.310 nan 0.000 0.516 29 V N 1.808 121.778 119.914 0.094 0.000 2.547 29 V HA 0.583 4.704 4.120 0.001 0.000 0.299 29 V C 1.204 177.283 176.094 -0.025 0.000 1.040 29 V CA -0.337 61.977 62.300 0.023 0.000 0.913 29 V CB 1.355 33.206 31.823 0.046 0.000 0.992 29 V HN 1.100 nan 8.190 nan 0.000 0.449 30 T N 2.540 117.010 114.554 -0.139 0.000 2.770 30 T HA 0.083 4.433 4.350 0.001 0.000 0.263 30 T C 0.232 174.764 174.700 -0.279 0.000 1.039 30 T CA 1.702 63.654 62.100 -0.247 0.000 1.142 30 T CB -0.167 68.477 68.868 -0.374 0.000 0.868 30 T HN 0.628 nan 8.240 nan 0.000 0.435 31 Y N -0.468 119.874 120.300 0.071 0.000 2.504 31 Y HA 0.676 5.227 4.550 0.001 0.000 0.344 31 Y C -0.417 175.257 175.900 -0.376 0.000 1.023 31 Y CA -1.923 56.115 58.100 -0.102 0.000 1.020 31 Y CB 1.741 40.229 38.460 0.045 0.000 1.282 31 Y HN 0.056 nan 8.280 nan 0.000 0.454 32 M N 3.083 122.384 119.600 -0.499 0.000 2.383 32 M HA 0.600 5.081 4.480 0.001 0.000 0.325 32 M C -2.173 173.633 176.300 -0.823 0.000 1.092 32 M CA -1.229 53.675 55.300 -0.659 0.000 0.961 32 M CB 0.903 32.995 32.600 -0.847 0.000 1.672 32 M HN 0.488 nan 8.290 nan 0.000 0.438 33 Y N 2.177 122.355 120.300 -0.203 0.000 2.536 33 Y HA 0.653 5.203 4.550 0.001 0.000 0.347 33 Y C -1.473 174.219 175.900 -0.348 0.000 1.000 33 Y CA -0.405 57.601 58.100 -0.157 0.000 1.051 33 Y CB 1.674 40.071 38.460 -0.106 0.000 1.259 33 Y HN 0.699 nan 8.280 nan 0.000 0.468 34 W N 2.103 123.423 121.300 0.033 0.000 2.554 34 W HA 0.555 5.216 4.660 0.001 0.000 0.324 34 W C -1.476 174.956 176.519 -0.144 0.000 1.018 34 W CA -0.720 56.615 57.345 -0.017 0.000 1.243 34 W CB 0.950 30.382 29.460 -0.047 0.000 1.345 34 W HN 0.361 nan 8.180 nan 0.000 0.441 35 Y N 1.900 122.354 120.300 0.256 0.000 2.457 35 Y HA 0.417 4.967 4.550 0.001 0.000 0.333 35 Y C 0.223 176.171 175.900 0.081 0.000 1.119 35 Y CA -0.908 57.283 58.100 0.152 0.000 1.143 35 Y CB 1.950 40.500 38.460 0.149 0.000 1.230 35 Y HN 0.252 nan 8.280 nan 0.000 0.469 36 Q N 3.267 123.139 119.800 0.120 0.000 2.292 36 Q HA 0.281 4.622 4.340 0.001 0.000 0.270 36 Q C -1.743 174.180 176.000 -0.128 0.000 1.024 36 Q CA -0.794 54.879 55.803 -0.218 0.000 0.768 36 Q CB 1.873 30.371 28.738 -0.399 0.000 1.250 36 Q HN 0.827 nan 8.270 nan 0.000 0.447 37 Q N 4.337 124.072 119.800 -0.109 0.000 2.339 37 Q HA 0.357 4.698 4.340 0.001 0.000 0.268 37 Q C -1.153 174.816 176.000 -0.050 0.000 1.027 37 Q CA -0.513 55.268 55.803 -0.036 0.000 0.759 37 Q CB 1.242 30.003 28.738 0.037 0.000 1.244 37 Q HN 0.463 nan 8.270 nan 0.000 0.464 38 K N 3.777 124.147 120.400 -0.051 0.000 2.126 38 K HA 0.376 4.697 4.320 0.001 0.000 0.257 38 K C -2.438 174.159 176.600 -0.005 0.000 1.007 38 K CA -1.898 54.374 56.287 -0.025 0.000 0.928 38 K CB 0.345 32.833 32.500 -0.019 0.000 1.013 38 K HN 0.439 nan 8.250 nan 0.000 0.473 39 P HA -0.101 nan 4.420 nan 0.000 0.258 39 P C 0.559 177.860 177.300 0.002 0.000 1.172 39 P CA 1.024 64.133 63.100 0.015 0.000 0.762 39 P CB 0.046 31.761 31.700 0.025 0.000 0.764 40 G N 1.064 109.861 108.800 -0.005 0.000 2.200 40 G HA2 -0.306 3.654 3.960 0.001 0.000 0.267 40 G HA3 -0.306 3.654 3.960 0.001 0.000 0.267 40 G C 0.442 175.328 174.900 -0.023 0.000 0.993 40 G CA 0.815 45.906 45.100 -0.015 0.000 0.701 40 G HN 0.880 nan 8.290 nan 0.000 0.524 41 K N -0.629 119.756 120.400 -0.025 0.000 2.095 41 K HA 0.971 5.292 4.320 0.001 0.000 0.252 41 K C 0.675 177.245 176.600 -0.050 0.000 0.977 41 K CA 0.453 56.721 56.287 -0.032 0.000 0.900 41 K CB 0.988 33.472 32.500 -0.026 0.000 1.060 41 K HN 1.798 nan 8.250 nan 0.000 0.449 42 A N 1.865 124.650 122.820 -0.058 0.000 2.386 42 A HA 0.567 4.887 4.320 0.001 0.000 0.246 42 A C -2.057 175.477 177.584 -0.083 0.000 1.089 42 A CA -0.973 51.013 52.037 -0.085 0.000 0.790 42 A CB -0.510 18.440 19.000 -0.083 0.000 1.042 42 A HN 0.646 nan 8.150 nan 0.000 0.497 43 P HA 0.221 nan 4.420 nan 0.000 0.268 43 P C -0.691 176.628 177.300 0.033 0.000 1.208 43 P CA 0.173 63.224 63.100 -0.082 0.000 0.777 43 P CB 0.383 31.920 31.700 -0.272 0.000 0.875 44 K N 2.570 123.054 120.400 0.141 0.000 2.507 44 K HA 0.422 4.743 4.320 0.001 0.000 0.251 44 K C -1.298 175.415 176.600 0.187 0.000 0.943 44 K CA -0.935 55.435 56.287 0.139 0.000 0.794 44 K CB 1.067 33.579 32.500 0.020 0.000 1.188 44 K HN 0.268 nan 8.250 nan 0.000 0.428 45 L N 5.879 127.153 121.223 0.084 0.000 2.410 45 L HA 0.163 4.504 4.340 0.001 0.000 0.273 45 L C 0.080 176.890 176.870 -0.100 0.000 1.144 45 L CA 0.158 54.834 54.840 -0.273 0.000 0.863 45 L CB 0.474 42.296 42.059 -0.395 0.000 1.140 45 L HN 0.877 nan 8.230 nan 0.000 0.463 46 L N 4.923 126.114 121.223 -0.054 0.000 2.379 46 L HA 0.245 4.586 4.340 0.001 0.000 0.190 46 L C 0.165 177.121 176.870 0.143 0.000 1.111 46 L CA 0.036 54.891 54.840 0.026 0.000 0.820 46 L CB 0.042 42.137 42.059 0.060 0.000 1.046 46 L HN 0.468 nan 8.230 nan 0.000 0.485 47 I N -0.236 120.486 120.570 0.254 0.000 2.493 47 I HA 0.270 4.440 4.170 0.001 0.000 0.298 47 I C -0.697 175.579 176.117 0.266 0.000 0.998 47 I CA -0.587 60.872 61.300 0.266 0.000 1.137 47 I CB 1.447 39.694 38.000 0.411 0.000 1.310 47 I HN 0.066 nan 8.210 nan 0.000 0.445 48 Y N 1.359 121.724 120.300 0.109 0.000 2.576 48 Y HA 0.541 5.092 4.550 0.001 0.000 0.346 48 Y C -0.036 175.838 175.900 -0.043 0.000 1.018 48 Y CA -1.234 56.912 58.100 0.077 0.000 1.050 48 Y CB 1.211 39.770 38.460 0.164 0.000 1.280 48 Y HN 0.597 nan 8.280 nan 0.000 0.474 49 D N 0.978 121.253 120.400 -0.208 0.000 3.059 49 D HA -0.212 4.428 4.640 0.001 0.000 0.220 49 D C 0.625 176.841 176.300 -0.139 0.000 1.169 49 D CA 1.949 55.808 54.000 -0.235 0.000 0.902 49 D CB -1.371 39.312 40.800 -0.195 0.000 1.116 49 D HN 1.002 nan 8.370 nan 0.000 0.417 50 T N -3.979 110.518 114.554 -0.095 0.000 9.519 50 T HA -0.237 4.114 4.350 0.001 0.000 0.331 50 T C 0.987 175.770 174.700 0.139 0.000 1.968 50 T CA 2.394 64.540 62.100 0.078 0.000 3.281 50 T CB -1.515 67.434 68.868 0.135 0.000 1.818 50 T HN 0.521 nan 8.240 nan 0.000 0.597 51 S N -0.080 115.623 115.700 0.005 0.000 2.648 51 S HA 0.240 4.711 4.470 0.001 0.000 0.270 51 S C -0.019 174.523 174.600 -0.097 0.000 1.082 51 S CA -0.276 57.920 58.200 -0.007 0.000 1.116 51 S CB 0.309 63.510 63.200 0.001 0.000 1.040 51 S HN 0.424 nan 8.310 nan 0.000 0.572 52 N N 2.689 121.221 118.700 -0.280 0.000 2.416 52 N HA 0.258 4.998 4.740 0.001 0.000 0.265 52 N C -1.088 174.228 175.510 -0.324 0.000 1.195 52 N CA 0.071 52.862 53.050 -0.432 0.000 0.943 52 N CB 0.782 38.726 38.487 -0.904 0.000 1.115 52 N HN 0.354 nan 8.380 nan 0.000 0.481 53 L N 2.269 123.441 121.223 -0.086 0.000 2.500 53 L HA 0.073 4.413 4.340 0.001 0.000 0.272 53 L C 1.060 178.007 176.870 0.127 0.000 1.149 53 L CA 0.084 54.949 54.840 0.042 0.000 0.897 53 L CB 0.121 42.216 42.059 0.059 0.000 1.178 53 L HN 0.482 nan 8.230 nan 0.000 0.473 54 A N 3.324 126.269 122.820 0.209 0.000 2.520 54 A HA 0.147 4.468 4.320 0.001 0.000 0.235 54 A C 0.687 178.339 177.584 0.114 0.000 1.065 54 A CA -0.072 52.096 52.037 0.220 0.000 0.764 54 A CB 0.131 19.213 19.000 0.137 0.000 1.002 54 A HN 0.642 nan 8.150 nan 0.000 0.502 55 S N 0.424 116.177 115.700 0.089 0.000 2.537 55 S HA 0.426 4.896 4.470 0.001 0.000 0.286 55 S C 1.422 176.045 174.600 0.038 0.000 1.299 55 S CA 1.117 59.351 58.200 0.057 0.000 1.067 55 S CB -0.076 63.148 63.200 0.040 0.000 0.864 55 S HN 2.388 nan 8.310 nan 0.000 0.494 56 G N 2.808 111.631 108.800 0.039 0.000 2.176 56 G HA2 -0.217 3.744 3.960 0.001 0.000 0.232 56 G HA3 -0.217 3.744 3.960 0.001 0.000 0.232 56 G C 0.019 174.941 174.900 0.037 0.000 0.986 56 G CA -0.027 45.093 45.100 0.032 0.000 0.643 56 G HN 0.930 nan 8.290 nan 0.000 0.522 57 V N 2.611 122.550 119.914 0.041 0.000 2.488 57 V HA 0.402 4.522 4.120 0.001 0.000 0.277 57 V C -1.198 174.974 176.094 0.131 0.000 1.046 57 V CA -1.234 61.091 62.300 0.041 0.000 0.986 57 V CB 1.003 32.826 31.823 -0.000 0.000 0.989 57 V HN 0.168 nan 8.190 nan 0.000 0.475 58 P HA 0.006 nan 4.420 nan 0.000 0.265 58 P C 1.040 178.495 177.300 0.258 0.000 1.187 58 P CA 0.232 63.483 63.100 0.253 0.000 0.766 58 P CB 0.533 32.439 31.700 0.343 0.000 0.820 59 S N 3.903 119.672 115.700 0.115 0.000 2.440 59 S HA -0.244 4.227 4.470 0.001 0.000 0.240 59 S C 1.554 176.148 174.600 -0.011 0.000 1.014 59 S CA 1.094 59.324 58.200 0.051 0.000 0.980 59 S CB -0.640 62.567 63.200 0.011 0.000 0.775 59 S HN 0.569 nan 8.310 nan 0.000 0.499 60 R N -0.374 120.078 120.500 -0.079 0.000 2.189 60 R HA 0.118 4.458 4.340 0.001 0.000 0.223 60 R C -0.180 175.884 176.300 -0.394 0.000 1.092 60 R CA 0.459 56.394 56.100 -0.275 0.000 0.989 60 R CB -0.713 29.345 30.300 -0.402 0.000 0.876 60 R HN 0.447 nan 8.270 nan 0.000 0.457 61 F N 2.637 122.514 119.950 -0.121 0.000 2.444 61 F HA 0.200 4.727 4.527 0.001 0.000 0.360 61 F C 0.659 176.315 175.800 -0.239 0.000 1.106 61 F CA -0.290 57.583 58.000 -0.212 0.000 1.170 61 F CB 1.150 40.152 39.000 0.003 0.000 1.113 61 F HN 0.110 nan 8.300 nan 0.000 0.521 62 S N 2.003 117.536 115.700 -0.279 0.000 2.671 62 S HA 0.982 5.453 4.470 0.001 0.000 0.299 62 S C -0.519 173.902 174.600 -0.298 0.000 1.116 62 S CA -0.772 57.306 58.200 -0.204 0.000 0.912 62 S CB 2.043 65.138 63.200 -0.175 0.000 1.130 62 S HN 0.863 nan 8.310 nan 0.000 0.501 63 G N -0.344 108.388 108.800 -0.113 0.000 2.731 63 G HA2 0.633 4.594 3.960 0.001 0.000 0.298 63 G HA3 0.633 4.594 3.960 0.001 0.000 0.298 63 G C -1.166 173.774 174.900 0.067 0.000 1.424 63 G CA -0.408 44.679 45.100 -0.021 0.000 1.029 63 G HN 1.052 nan 8.290 nan 0.000 0.518 64 S N -0.030 115.759 115.700 0.148 0.000 2.638 64 S HA 0.977 5.448 4.470 0.001 0.000 0.274 64 S C -0.170 174.613 174.600 0.304 0.000 1.157 64 S CA 0.355 58.648 58.200 0.155 0.000 0.826 64 S CB 1.845 65.079 63.200 0.055 0.000 1.139 64 S HN 2.292 nan 8.310 nan 0.000 0.474 65 G N 0.530 109.465 108.800 0.225 0.000 2.328 65 G HA2 0.491 4.451 3.960 0.001 0.000 0.295 65 G HA3 0.491 4.451 3.960 0.001 0.000 0.295 65 G C -1.304 173.597 174.900 0.002 0.000 1.413 65 G CA 0.075 45.269 45.100 0.157 0.000 0.817 65 G HN 1.744 nan 8.290 nan 0.000 0.546 66 S N -0.861 114.693 115.700 -0.242 0.000 2.387 66 S HA 0.618 5.089 4.470 0.001 0.000 0.211 66 S C 0.925 175.377 174.600 -0.246 0.000 1.055 66 S CA 0.681 58.796 58.200 -0.143 0.000 1.133 66 S CB 0.847 64.002 63.200 -0.075 0.000 1.235 66 S HN 2.904 nan 8.310 nan 0.000 0.425 67 G N 2.757 111.463 108.800 -0.156 0.000 4.655 67 G HA2 -0.376 3.584 3.960 0.001 0.000 0.220 67 G HA3 -0.376 3.584 3.960 0.001 0.000 0.220 67 G C 0.939 175.782 174.900 -0.095 0.000 1.403 67 G CA 0.919 45.988 45.100 -0.051 0.000 0.931 67 G HN 1.272 nan 8.290 nan 0.000 0.654 68 T N 0.981 115.398 114.554 -0.229 0.000 2.959 68 T HA 0.310 4.661 4.350 0.001 0.000 0.254 68 T C -0.481 174.087 174.700 -0.219 0.000 1.003 68 T CA 0.928 62.951 62.100 -0.129 0.000 0.950 68 T CB 0.095 68.939 68.868 -0.038 0.000 1.090 68 T HN 0.495 nan 8.240 nan 0.000 0.503 69 D N 1.172 121.312 120.400 -0.432 0.000 2.492 69 D HA 0.349 4.989 4.640 0.001 0.000 0.248 69 D C -1.296 174.710 176.300 -0.491 0.000 1.101 69 D CA -0.272 53.557 54.000 -0.284 0.000 0.840 69 D CB 1.395 42.126 40.800 -0.115 0.000 1.209 69 D HN 0.306 nan 8.370 nan 0.000 0.524 70 Y N 0.023 120.431 120.300 0.181 0.000 2.468 70 Y HA 0.490 5.040 4.550 0.001 0.000 0.342 70 Y C 0.763 176.887 175.900 0.373 0.000 1.021 70 Y CA -0.885 57.384 58.100 0.281 0.000 1.079 70 Y CB 2.384 41.045 38.460 0.334 0.000 1.226 70 Y HN 0.103 nan 8.280 nan 0.000 0.460 71 T N 3.559 118.387 114.554 0.458 0.000 3.066 71 T HA 0.362 4.713 4.350 0.001 0.000 0.318 71 T C -1.460 173.238 174.700 -0.003 0.000 0.979 71 T CA -0.513 61.732 62.100 0.242 0.000 1.025 71 T CB -0.154 68.774 68.868 0.100 0.000 1.002 71 T HN 0.456 nan 8.240 nan 0.000 0.453 72 F N 4.507 124.081 119.950 -0.626 0.000 2.389 72 F HA 0.669 5.196 4.527 0.001 0.000 0.337 72 F C 0.017 175.505 175.800 -0.520 0.000 1.112 72 F CA 0.118 57.500 58.000 -1.030 0.000 1.192 72 F CB 1.169 38.806 39.000 -2.272 0.000 1.185 72 F HN 0.549 nan 8.300 nan 0.000 0.552 73 T N 6.674 120.529 114.554 -1.165 0.000 3.109 73 T HA 0.460 4.811 4.350 0.001 0.000 0.311 73 T C -0.711 173.440 174.700 -0.916 0.000 1.011 73 T CA -0.515 61.133 62.100 -0.754 0.000 1.026 73 T CB 0.954 69.557 68.868 -0.442 0.000 1.047 73 T HN 0.452 nan 8.240 nan 0.000 0.448 74 I N 2.607 122.778 120.570 -0.666 0.000 2.330 74 I HA 0.286 4.456 4.170 0.001 0.000 0.289 74 I C 1.469 177.329 176.117 -0.427 0.000 1.001 74 I CA -0.769 60.162 61.300 -0.616 0.000 1.193 74 I CB 1.685 39.366 38.000 -0.532 0.000 1.345 74 I HN 0.794 nan 8.210 nan 0.000 0.461 75 S N 2.379 117.845 115.700 -0.390 0.000 2.446 75 S HA 0.003 4.474 4.470 0.001 0.000 0.225 75 S C 1.031 175.502 174.600 -0.215 0.000 1.016 75 S CA 0.163 58.206 58.200 -0.262 0.000 0.943 75 S CB 0.160 63.230 63.200 -0.218 0.000 0.786 75 S HN 0.565 nan 8.310 nan 0.000 0.508 76 S N 1.150 116.705 115.700 -0.242 0.000 2.204 76 S HA 0.429 4.899 4.470 0.001 0.000 0.147 76 S C -0.664 173.828 174.600 -0.181 0.000 1.711 76 S CA -0.740 57.353 58.200 -0.178 0.000 1.274 76 S CB -0.126 62.988 63.200 -0.144 0.000 1.257 76 S HN 0.463 nan 8.310 nan 0.000 0.404 77 L N 4.228 125.349 121.223 -0.170 0.000 2.660 77 L HA 0.181 4.522 4.340 0.001 0.000 0.272 77 L C 0.045 176.864 176.870 -0.086 0.000 1.194 77 L CA 1.194 55.952 54.840 -0.137 0.000 0.945 77 L CB 0.268 42.267 42.059 -0.100 0.000 1.212 77 L HN 0.455 nan 8.230 nan 0.000 0.490 78 Q N 7.505 127.267 119.800 -0.063 0.000 2.214 78 Q HA 0.360 4.700 4.340 0.001 0.000 0.251 78 Q C -1.607 174.394 176.000 0.000 0.000 0.936 78 Q CA -2.048 53.738 55.803 -0.027 0.000 0.894 78 Q CB 0.842 29.575 28.738 -0.008 0.000 1.252 78 Q HN 0.438 nan 8.270 nan 0.000 0.448 79 P HA -0.218 nan 4.420 nan 0.000 0.218 79 P C 0.585 177.892 177.300 0.011 0.000 1.146 79 P CA 1.571 64.658 63.100 -0.022 0.000 0.820 79 P CB 0.355 32.032 31.700 -0.038 0.000 0.778 80 E N -0.596 119.630 120.200 0.043 0.000 2.423 80 E HA 0.029 4.379 4.350 0.001 0.000 0.198 80 E C -0.140 176.544 176.600 0.140 0.000 1.038 80 E CA 0.020 56.462 56.400 0.070 0.000 1.011 80 E CB -0.471 29.263 29.700 0.056 0.000 1.118 80 E HN 0.150 nan 8.360 nan 0.000 0.451 81 D N 0.832 121.342 120.400 0.183 0.000 2.368 81 D HA 0.065 4.706 4.640 0.001 0.000 0.218 81 D C 1.424 177.934 176.300 0.350 0.000 1.112 81 D CA -0.289 53.917 54.000 0.343 0.000 0.834 81 D CB 0.152 41.162 40.800 0.348 0.000 0.953 81 D HN 0.172 nan 8.370 nan 0.000 0.505 82 I N 1.539 122.229 120.570 0.200 0.000 2.576 82 I HA -0.258 3.913 4.170 0.001 0.000 0.263 82 I C 1.175 177.412 176.117 0.201 0.000 1.183 82 I CA 0.409 61.807 61.300 0.164 0.000 1.432 82 I CB -0.247 37.802 38.000 0.082 0.000 1.100 82 I HN -0.066 nan 8.210 nan 0.000 0.452 83 A N -0.772 122.150 122.820 0.170 0.000 2.281 83 A HA 0.322 4.642 4.320 0.001 0.000 0.271 83 A C 0.649 178.291 177.584 0.097 0.000 1.196 83 A CA 0.245 52.292 52.037 0.017 0.000 0.807 83 A CB -0.322 18.548 19.000 -0.217 0.000 1.138 83 A HN 0.316 nan 8.150 nan 0.000 0.506 84 T N 0.243 114.799 114.554 0.004 0.000 2.845 84 T HA 0.525 4.876 4.350 0.001 0.000 0.288 84 T C -1.271 173.375 174.700 -0.090 0.000 0.980 84 T CA 0.490 62.605 62.100 0.025 0.000 1.071 84 T CB 0.178 69.018 68.868 -0.047 0.000 0.941 84 T HN 0.326 nan 8.240 nan 0.000 0.487 85 Y N 1.760 121.993 120.300 -0.112 0.000 2.341 85 Y HA 0.513 5.064 4.550 0.001 0.000 0.338 85 Y C -0.717 175.153 175.900 -0.050 0.000 0.965 85 Y CA -1.267 56.837 58.100 0.007 0.000 1.108 85 Y CB 1.118 39.571 38.460 -0.012 0.000 1.180 85 Y HN 0.559 nan 8.280 nan 0.000 0.458 86 Y N 1.651 122.126 120.300 0.292 0.000 2.350 86 Y HA 0.490 5.040 4.550 0.001 0.000 0.338 86 Y C 0.291 176.316 175.900 0.209 0.000 0.961 86 Y CA -1.854 56.401 58.100 0.259 0.000 1.100 86 Y CB 0.926 39.509 38.460 0.205 0.000 1.179 86 Y HN 0.742 nan 8.280 nan 0.000 0.454 87 c N 1.757 120.388 118.600 0.051 0.000 2.656 87 c HA 0.614 5.185 4.570 0.001 0.000 0.391 87 c C -0.121 173.918 174.090 -0.085 0.000 1.300 87 c CA -0.603 55.384 56.329 -0.570 0.000 2.302 87 c CB 0.625 42.509 42.510 -1.044 0.000 2.655 87 c HN 0.891 nan 8.230 nan 0.000 0.656 88 Q N 1.394 121.098 119.800 -0.160 0.000 2.289 88 Q HA 0.455 4.796 4.340 0.001 0.000 0.270 88 Q C -1.426 174.590 176.000 0.027 0.000 1.038 88 Q CA -0.107 55.652 55.803 -0.072 0.000 0.812 88 Q CB 2.023 30.710 28.738 -0.085 0.000 1.300 88 Q HN 0.944 nan 8.270 nan 0.000 0.427 89 Q N 2.387 122.214 119.800 0.044 0.000 2.322 89 Q HA 0.471 4.812 4.340 0.001 0.000 0.265 89 Q C -1.629 174.547 176.000 0.294 0.000 0.985 89 Q CA -0.578 55.284 55.803 0.099 0.000 0.849 89 Q CB 1.330 30.052 28.738 -0.027 0.000 1.274 89 Q HN 0.531 nan 8.270 nan 0.000 0.449 90 W N 2.699 124.141 121.300 0.237 0.000 2.381 90 W HA 0.741 5.402 4.660 0.002 0.000 0.329 90 W C -0.846 175.608 176.519 -0.109 0.000 1.157 90 W CA -0.191 57.136 57.345 -0.031 0.000 1.240 90 W CB 1.704 31.196 29.460 0.053 0.000 1.199 90 W HN 0.730 nan 8.180 nan 0.000 0.579 91 S N 2.520 117.600 115.700 -1.034 0.000 2.579 91 S HA 0.228 4.699 4.470 0.001 0.000 0.290 91 S C -0.484 173.415 174.600 -1.167 0.000 1.123 91 S CA -0.318 57.291 58.200 -0.984 0.000 0.894 91 S CB 1.282 64.218 63.200 -0.440 0.000 1.095 91 S HN 0.686 nan 8.310 nan 0.000 0.450 92 S N 2.741 117.803 115.700 -1.064 0.000 3.559 92 S HA -0.206 4.265 4.470 0.001 0.000 0.369 92 S C 0.623 175.001 174.600 -0.369 0.000 0.987 92 S CA 1.679 59.554 58.200 -0.541 0.000 1.187 92 S CB -1.589 61.428 63.200 -0.305 0.000 0.914 92 S HN 1.010 nan 8.310 nan 0.000 0.480 93 H N -3.620 114.996 119.070 -0.758 0.000 3.631 93 H HA -0.257 4.299 4.556 0.001 0.000 0.202 93 H C 0.113 175.289 175.328 -0.253 0.000 1.029 93 H CA 1.577 57.498 56.048 -0.213 0.000 1.208 93 H CB -2.019 27.723 29.762 -0.033 0.000 1.124 93 H HN 0.790 nan 8.280 nan 0.000 0.329 94 I N -2.154 118.157 120.570 -0.432 0.000 2.569 94 I HA 0.557 4.728 4.170 0.001 0.000 0.296 94 I C -0.106 175.804 176.117 -0.344 0.000 1.028 94 I CA -0.853 60.295 61.300 -0.253 0.000 1.082 94 I CB 1.191 39.125 38.000 -0.110 0.000 1.264 94 I HN -0.156 nan 8.210 nan 0.000 0.429 95 F N 2.369 122.345 119.950 0.044 0.000 2.397 95 F HA 0.708 5.236 4.527 0.001 0.000 0.331 95 F C 0.466 176.211 175.800 -0.093 0.000 1.090 95 F CA -0.261 57.734 58.000 -0.008 0.000 1.065 95 F CB 2.101 41.059 39.000 -0.070 0.000 1.184 95 F HN 0.471 nan 8.300 nan 0.000 0.499 96 T N 3.160 117.751 114.554 0.062 0.000 2.928 96 T HA 0.420 4.771 4.350 0.001 0.000 0.296 96 T C -0.873 173.793 174.700 -0.057 0.000 1.000 96 T CA -0.617 61.497 62.100 0.024 0.000 0.989 96 T CB 0.748 69.638 68.868 0.038 0.000 1.005 96 T HN 0.172 nan 8.240 nan 0.000 0.442 97 F N 1.294 121.299 119.950 0.091 0.000 2.371 97 F HA 0.604 5.131 4.527 0.001 0.000 0.329 97 F C 1.438 177.298 175.800 0.100 0.000 1.107 97 F CA -0.221 57.826 58.000 0.078 0.000 1.137 97 F CB 0.937 39.953 39.000 0.027 0.000 1.214 97 F HN 0.689 nan 8.300 nan 0.000 0.536 98 G N 0.803 109.822 108.800 0.364 0.000 2.588 98 G HA2 0.268 4.228 3.960 0.001 0.000 0.281 98 G HA3 0.268 4.228 3.960 0.001 0.000 0.281 98 G C 0.054 175.142 174.900 0.313 0.000 1.236 98 G CA -0.419 44.837 45.100 0.260 0.000 0.969 98 G HN 0.638 nan 8.290 nan 0.000 0.504 99 Q N -0.617 119.302 119.800 0.198 0.000 2.378 99 Q HA 0.335 4.676 4.340 0.001 0.000 0.205 99 Q C 1.260 177.285 176.000 0.042 0.000 0.954 99 Q CA 0.961 56.856 55.803 0.153 0.000 0.901 99 Q CB 0.123 28.920 28.738 0.099 0.000 0.981 99 Q HN 1.226 nan 8.270 nan 0.000 0.483 100 G N -0.590 108.157 108.800 -0.088 0.000 2.690 100 G HA2 -0.105 3.855 3.960 0.001 0.000 0.686 100 G HA3 -0.105 3.855 3.960 0.001 0.000 0.686 100 G C -0.684 174.110 174.900 -0.177 0.000 1.277 100 G CA -0.535 44.267 45.100 -0.497 0.000 0.799 100 G HN 0.011 nan 8.290 nan 0.000 0.613 101 T N 1.342 115.821 114.554 -0.124 0.000 2.930 101 T HA 0.735 5.086 4.350 0.001 0.000 0.313 101 T C 0.430 175.165 174.700 0.058 0.000 1.019 101 T CA 0.217 62.326 62.100 0.015 0.000 1.004 101 T CB 1.342 70.260 68.868 0.083 0.000 0.987 101 T HN 1.402 nan 8.240 nan 0.000 0.456 102 K N 2.167 122.591 120.400 0.040 0.000 2.416 102 K HA 0.529 4.849 4.320 0.001 0.000 0.283 102 K C -0.123 176.552 176.600 0.124 0.000 1.037 102 K CA -0.300 56.039 56.287 0.087 0.000 0.995 102 K CB 0.180 32.718 32.500 0.064 0.000 0.938 102 K HN 0.558 nan 8.250 nan 0.000 0.475 103 V N 3.937 123.963 119.914 0.187 0.000 2.448 103 V HA 0.448 4.568 4.120 0.001 0.000 0.295 103 V C -0.232 175.956 176.094 0.156 0.000 1.025 103 V CA -0.617 61.782 62.300 0.164 0.000 0.859 103 V CB 1.303 33.237 31.823 0.185 0.000 0.988 103 V HN 1.022 nan 8.190 nan 0.000 0.431 104 E N 3.339 123.611 120.200 0.121 0.000 2.416 104 E HA 0.601 4.952 4.350 0.001 0.000 0.273 104 E C -1.445 175.202 176.600 0.078 0.000 0.935 104 E CA -0.968 55.505 56.400 0.121 0.000 0.784 104 E CB 3.095 32.903 29.700 0.180 0.000 1.301 104 E HN 0.478 nan 8.360 nan 0.000 0.454 105 I N 1.723 122.307 120.570 0.024 0.000 2.359 105 I HA 0.275 4.446 4.170 0.001 0.000 0.294 105 I C 0.191 176.223 176.117 -0.143 0.000 0.987 105 I CA -0.056 61.204 61.300 -0.067 0.000 1.225 105 I CB 1.244 39.164 38.000 -0.134 0.000 1.366 105 I HN 0.418 nan 8.210 nan 0.000 0.466 106 K N 7.196 127.554 120.400 -0.071 0.000 2.234 106 K HA 0.699 5.019 4.320 0.001 0.000 0.282 106 K C -0.211 176.240 176.600 -0.249 0.000 1.039 106 K CA -0.483 55.768 56.287 -0.061 0.000 0.928 106 K CB 0.584 33.153 32.500 0.115 0.000 1.039 106 K HN 0.816 nan 8.250 nan 0.000 0.470 107 R N -0.760 119.455 120.500 -0.476 0.000 2.947 107 R HA 0.647 4.988 4.340 0.001 0.000 0.253 107 R C -0.091 176.179 176.300 -0.051 0.000 1.208 107 R CA -0.316 55.607 56.100 -0.294 0.000 1.012 107 R CB 0.154 30.205 30.300 -0.416 0.000 1.267 107 R HN 0.533 nan 8.270 nan 0.000 0.473 108 T N -0.700 113.851 114.554 -0.005 0.000 2.932 108 T HA 0.179 4.530 4.350 0.001 0.000 0.312 108 T C 0.724 175.532 174.700 0.180 0.000 1.071 108 T CA -0.760 61.388 62.100 0.080 0.000 1.128 108 T CB 0.561 69.458 68.868 0.048 0.000 0.984 108 T HN 0.328 nan 8.240 nan 0.000 0.549 109 V N 1.999 122.029 119.914 0.193 0.000 2.599 109 V HA 0.443 4.564 4.120 0.001 0.000 0.300 109 V C 0.795 177.018 176.094 0.214 0.000 1.034 109 V CA -0.134 62.299 62.300 0.222 0.000 1.115 109 V CB -0.597 31.300 31.823 0.122 0.000 0.934 109 V HN 1.247 nan 8.190 nan 0.000 0.485 110 A N 4.383 127.383 122.820 0.300 0.000 2.356 110 A HA 0.860 5.180 4.320 0.001 0.000 0.310 110 A C 0.081 177.870 177.584 0.341 0.000 1.075 110 A CA -0.278 51.914 52.037 0.258 0.000 0.746 110 A CB 1.350 20.473 19.000 0.206 0.000 1.221 110 A HN 1.357 nan 8.150 nan 0.000 0.443 111 A N 3.883 126.835 122.820 0.220 0.000 2.371 111 A HA 0.713 5.034 4.320 0.001 0.000 0.257 111 A C -2.154 175.438 177.584 0.013 0.000 1.089 111 A CA -1.224 50.895 52.037 0.138 0.000 0.794 111 A CB -0.304 18.756 19.000 0.101 0.000 1.029 111 A HN 0.625 nan 8.150 nan 0.000 0.488 112 P HA 0.249 nan 4.420 nan 0.000 0.277 112 P C -0.399 176.848 177.300 -0.089 0.000 1.271 112 P CA -0.311 62.696 63.100 -0.155 0.000 0.795 112 P CB 0.933 32.307 31.700 -0.543 0.000 1.101 113 S N -1.002 114.650 115.700 -0.080 0.000 2.269 113 S HA 0.289 4.760 4.470 0.001 0.000 0.194 113 S C -0.131 174.396 174.600 -0.121 0.000 1.547 113 S CA -0.771 57.389 58.200 -0.068 0.000 1.186 113 S CB -0.731 62.441 63.200 -0.046 0.000 1.069 113 S HN 0.159 nan 8.310 nan 0.000 0.473 114 V N 4.576 124.480 119.914 -0.016 0.000 2.539 114 V HA 0.132 4.253 4.120 0.001 0.000 0.300 114 V C -0.264 176.038 176.094 0.346 0.000 1.019 114 V CA 0.550 62.881 62.300 0.051 0.000 1.160 114 V CB -1.065 30.777 31.823 0.033 0.000 0.901 114 V HN 0.679 nan 8.190 nan 0.000 0.481 115 F N 3.384 123.335 119.950 0.001 0.000 2.507 115 F HA 0.798 5.326 4.527 0.001 0.000 0.327 115 F C 0.528 176.329 175.800 0.002 0.000 1.068 115 F CA -1.539 56.464 58.000 0.004 0.000 0.965 115 F CB 1.562 40.569 39.000 0.011 0.000 1.192 115 F HN 0.390 nan 8.300 nan 0.000 0.476 116 I N -0.168 120.504 120.570 0.169 0.000 2.603 116 I HA 0.891 5.062 4.170 0.001 0.000 0.300 116 I C -1.152 175.005 176.117 0.067 0.000 1.017 116 I CA -1.329 60.025 61.300 0.090 0.000 1.098 116 I CB 0.999 39.028 38.000 0.048 0.000 1.279 116 I HN 0.675 nan 8.210 nan 0.000 0.437 117 F N 5.275 125.258 119.950 0.055 0.000 2.941 117 F HA 0.817 5.345 4.527 0.001 0.000 0.359 117 F C -3.272 172.544 175.800 0.028 0.000 1.231 117 F CA -2.224 55.800 58.000 0.040 0.000 1.089 117 F CB 1.067 40.100 39.000 0.055 0.000 1.407 117 F HN 0.648 nan 8.300 nan 0.000 0.538 118 P HA 0.576 nan 4.420 nan 0.000 0.280 118 P C -2.942 174.365 177.300 0.012 0.000 1.272 118 P CA -1.806 61.303 63.100 0.014 0.000 0.819 118 P CB 0.848 32.553 31.700 0.009 0.000 1.122 119 P HA 0.187 nan 4.420 nan 0.000 0.261 119 P C -0.182 177.122 177.300 0.007 0.000 1.165 119 P CA 1.237 64.343 63.100 0.009 0.000 0.759 119 P CB -0.580 31.124 31.700 0.007 0.000 0.772 120 S N 0.940 116.644 115.700 0.008 0.000 2.547 120 S HA 0.655 5.126 4.470 0.001 0.000 0.281 120 S C 0.410 175.014 174.600 0.005 0.000 1.118 120 S CA 0.314 58.518 58.200 0.006 0.000 0.947 120 S CB 0.857 64.062 63.200 0.007 0.000 1.053 120 S HN 0.673 nan 8.310 nan 0.000 0.482 121 D N 0.258 120.660 120.400 0.004 0.000 3.608 121 D HA 0.057 4.698 4.640 0.001 0.000 0.152 121 D C 1.751 178.053 176.300 0.004 0.000 0.971 121 D CA 3.923 57.925 54.000 0.003 0.000 1.072 121 D CB -1.924 38.878 40.800 0.003 0.000 0.507 121 D HN 2.382 nan 8.370 nan 0.000 0.520 122 E N -2.215 117.987 120.200 0.004 0.000 2.843 122 E HA -0.013 4.338 4.350 0.001 0.000 0.230 122 E C 2.496 179.098 176.600 0.004 0.000 0.862 122 E CA 4.673 61.075 56.400 0.004 0.000 1.153 122 E CB -1.797 27.905 29.700 0.005 0.000 1.246 122 E HN 2.529 nan 8.360 nan 0.000 0.482 123 Q N -0.565 119.238 119.800 0.004 0.000 2.823 123 Q HA 0.668 5.008 4.340 0.001 0.000 0.370 123 Q C 0.805 176.807 176.000 0.005 0.000 1.110 123 Q CA 0.737 56.542 55.803 0.004 0.000 0.990 123 Q CB -1.316 27.424 28.738 0.005 0.000 1.383 123 Q HN 1.745 nan 8.270 nan 0.000 0.430 129 A N 2.453 125.276 122.820 0.006 0.000 2.444 129 A HA 0.571 4.892 4.320 0.001 0.000 0.287 129 A C 0.846 178.435 177.584 0.008 0.000 1.195 129 A CA 0.513 52.554 52.037 0.007 0.000 0.858 129 A CB -0.996 18.007 19.000 0.006 0.000 1.117 129 A HN 1.842 nan 8.150 nan 0.000 0.521 130 S N 1.056 116.761 115.700 0.009 0.000 2.426 130 S HA 0.549 5.020 4.470 0.001 0.000 0.236 130 S C -0.355 174.254 174.600 0.014 0.000 1.368 130 S CA -0.059 58.148 58.200 0.012 0.000 1.154 130 S CB 0.461 63.668 63.200 0.012 0.000 1.037 130 S HN 1.494 nan 8.310 nan 0.000 0.481 131 V N 2.410 122.333 119.914 0.015 0.000 2.294 131 V HA 0.869 4.990 4.120 0.001 0.000 0.272 131 V C 0.321 176.428 176.094 0.022 0.000 1.027 131 V CA -0.898 61.412 62.300 0.017 0.000 0.823 131 V CB 0.751 32.583 31.823 0.015 0.000 1.030 131 V HN 1.011 nan 8.190 nan 0.000 0.457 132 V N 3.287 123.218 119.914 0.029 0.000 2.732 132 V HA 0.683 4.803 4.120 0.001 0.000 0.297 132 V C 0.293 176.414 176.094 0.044 0.000 1.060 132 V CA -0.311 62.011 62.300 0.037 0.000 1.038 132 V CB 1.315 33.165 31.823 0.044 0.000 1.003 132 V HN 1.232 nan 8.190 nan 0.000 0.481 133 C N 4.305 123.632 119.300 0.045 0.000 2.620 133 C HA 0.773 5.233 4.460 0.001 0.000 0.356 133 C C -0.171 174.845 174.990 0.044 0.000 1.082 133 C CA -0.260 58.786 59.018 0.047 0.000 1.293 133 C CB -0.172 27.585 27.740 0.029 0.000 1.836 133 C HN 1.546 nan 8.230 nan 0.000 0.453 134 L N 5.400 126.657 121.223 0.056 0.000 2.334 134 L HA 0.981 5.322 4.340 0.001 0.000 0.275 134 L C -0.884 175.975 176.870 -0.019 0.000 1.036 134 L CA -0.544 54.310 54.840 0.023 0.000 0.807 134 L CB 1.197 43.259 42.059 0.005 0.000 1.231 134 L HN 0.701 nan 8.230 nan 0.000 0.438 135 L N 2.651 123.874 121.223 0.001 0.000 2.404 135 L HA 0.586 4.927 4.340 0.001 0.000 0.272 135 L C -0.163 176.785 176.870 0.129 0.000 0.980 135 L CA -0.405 54.432 54.840 -0.005 0.000 0.836 135 L CB 1.606 43.621 42.059 -0.073 0.000 1.238 135 L HN 0.789 nan 8.230 nan 0.000 0.408 136 N N 2.378 121.084 118.700 0.009 0.000 2.405 136 N HA 0.321 5.061 4.740 0.001 0.000 0.299 136 N C -0.696 174.880 175.510 0.110 0.000 1.075 136 N CA -0.466 52.576 53.050 -0.014 0.000 0.884 136 N CB 1.045 39.384 38.487 -0.247 0.000 1.194 136 N HN 0.448 nan 8.380 nan 0.000 0.491 137 N N 1.544 120.271 118.700 0.044 0.000 2.705 137 N HA -0.245 4.495 4.740 0.001 0.000 0.302 137 N C -1.410 174.182 175.510 0.136 0.000 1.168 137 N CA 1.038 54.096 53.050 0.012 0.000 0.760 137 N CB -1.327 37.152 38.487 -0.014 0.000 0.986 137 N HN 0.477 nan 8.380 nan 0.000 0.568 138 F N -0.165 119.807 119.950 0.036 0.000 2.689 138 F HA 0.460 4.988 4.527 0.001 0.000 0.332 138 F C 0.255 176.222 175.800 0.278 0.000 1.209 138 F CA -1.400 56.659 58.000 0.097 0.000 1.028 138 F CB 0.387 39.325 39.000 -0.103 0.000 1.291 138 F HN 0.116 nan 8.300 nan 0.000 0.500 139 Y N 4.714 125.111 120.300 0.163 0.000 2.990 139 Y HA 0.229 4.779 4.550 0.001 0.000 0.493 139 Y C -1.766 174.373 175.900 0.398 0.000 0.942 139 Y CA -0.080 58.098 58.100 0.129 0.000 2.073 139 Y CB -0.937 37.577 38.460 0.089 0.000 1.642 139 Y HN 0.533 nan 8.280 nan 0.000 0.689 140 P HA -0.187 nan 4.420 nan 0.000 0.155 140 P C -1.061 176.248 177.300 0.014 0.000 0.868 140 P CA 1.534 64.324 63.100 -0.516 0.000 0.997 140 P CB -1.178 30.352 31.700 -0.284 0.000 1.332 141 R N 0.406 120.863 120.500 -0.072 0.000 2.459 141 R HA 0.493 4.834 4.340 0.001 0.000 0.301 141 R C 0.639 176.916 176.300 -0.037 0.000 1.286 141 R CA 0.896 56.911 56.100 -0.142 0.000 1.046 141 R CB -0.839 29.050 30.300 -0.684 0.000 1.071 141 R HN 0.668 nan 8.270 nan 0.000 0.512 157 N N 0.383 119.085 118.700 0.004 0.000 3.044 157 N HA 0.728 5.468 4.740 0.001 0.000 0.254 157 N C -0.119 175.394 175.510 0.006 0.000 1.253 157 N CA 0.794 53.847 53.050 0.005 0.000 0.944 157 N CB 0.702 39.192 38.487 0.005 0.000 1.217 157 N HN 1.547 nan 8.380 nan 0.000 0.498 158 S N 0.104 115.808 115.700 0.006 0.000 2.746 158 S HA 0.692 5.162 4.470 0.001 0.000 0.273 158 S C -0.037 174.568 174.600 0.008 0.000 1.172 158 S CA -0.323 57.881 58.200 0.007 0.000 1.116 158 S CB 0.213 63.416 63.200 0.006 0.000 1.057 158 S HN 1.180 nan 8.310 nan 0.000 0.483 159 Q N 1.837 121.643 119.800 0.010 0.000 2.348 159 Q HA 0.697 5.038 4.340 0.001 0.000 0.265 159 Q C -0.379 175.630 176.000 0.014 0.000 0.998 159 Q CA -0.753 55.057 55.803 0.011 0.000 0.831 159 Q CB 0.011 28.755 28.738 0.010 0.000 1.251 159 Q HN 0.927 nan 8.270 nan 0.000 0.456 160 E N -0.262 119.948 120.200 0.015 0.000 2.355 160 E HA 0.845 5.196 4.350 0.001 0.000 0.261 160 E C -0.482 176.131 176.600 0.020 0.000 0.943 160 E CA -0.631 55.781 56.400 0.021 0.000 0.806 160 E CB 2.175 31.889 29.700 0.024 0.000 1.286 160 E HN 0.807 nan 8.360 nan 0.000 0.424 161 S N -0.293 115.423 115.700 0.027 0.000 2.563 161 S HA 0.392 4.863 4.470 0.001 0.000 0.279 161 S C -1.107 173.512 174.600 0.032 0.000 1.155 161 S CA -0.935 57.279 58.200 0.023 0.000 0.928 161 S CB 0.990 64.201 63.200 0.019 0.000 1.107 161 S HN 0.459 nan 8.310 nan 0.000 0.462 162 V N 2.851 122.776 119.914 0.019 0.000 2.532 162 V HA 0.643 4.764 4.120 0.001 0.000 0.295 162 V C 0.773 176.881 176.094 0.023 0.000 1.041 162 V CA -0.666 61.644 62.300 0.017 0.000 0.926 162 V CB 1.498 33.297 31.823 -0.040 0.000 0.992 162 V HN 1.027 nan 8.190 nan 0.000 0.457 163 T N 1.760 116.342 114.554 0.048 0.000 2.828 163 T HA 0.352 4.703 4.350 0.001 0.000 0.290 163 T C 0.015 174.797 174.700 0.137 0.000 1.019 163 T CA -0.451 61.689 62.100 0.066 0.000 1.031 163 T CB 1.079 69.976 68.868 0.048 0.000 1.001 163 T HN 0.763 nan 8.240 nan 0.000 0.531 164 E N 0.361 120.632 120.200 0.117 0.000 2.409 164 E HA 0.081 4.432 4.350 0.001 0.000 0.257 164 E C 0.193 176.901 176.600 0.180 0.000 1.150 164 E CA -0.184 56.318 56.400 0.171 0.000 0.942 164 E CB 0.466 30.224 29.700 0.098 0.000 0.979 164 E HN 0.531 nan 8.360 nan 0.000 0.447 165 Q N 1.290 121.196 119.800 0.178 0.000 2.330 165 Q HA -0.034 4.307 4.340 0.001 0.000 0.279 165 Q C -0.751 175.163 176.000 -0.143 0.000 1.024 165 Q CA 0.068 55.748 55.803 -0.205 0.000 0.900 165 Q CB 0.601 29.241 28.738 -0.163 0.000 1.221 165 Q HN 0.492 nan 8.270 nan 0.000 0.396 166 D N 0.474 120.744 120.400 -0.217 0.000 2.382 166 D HA 0.008 4.648 4.640 0.001 0.000 0.240 166 D C 0.292 176.537 176.300 -0.091 0.000 1.146 166 D CA 0.314 54.238 54.000 -0.126 0.000 0.897 166 D CB 0.943 41.664 40.800 -0.131 0.000 1.197 166 D HN 0.439 nan 8.370 nan 0.000 0.432 167 S N 1.247 116.917 115.700 -0.051 0.000 2.489 167 S HA 0.008 4.479 4.470 0.001 0.000 0.228 167 S C 1.611 176.192 174.600 -0.031 0.000 0.995 167 S CA 1.219 59.403 58.200 -0.026 0.000 0.934 167 S CB 0.038 63.234 63.200 -0.007 0.000 0.771 167 S HN 0.571 nan 8.310 nan 0.000 0.522 168 K N 1.394 121.766 120.400 -0.047 0.000 2.410 168 K HA 0.146 4.466 4.320 0.001 0.000 0.204 168 K C 1.167 177.729 176.600 -0.062 0.000 1.268 168 K CA 0.878 57.139 56.287 -0.043 0.000 0.896 168 K CB -0.846 31.637 32.500 -0.029 0.000 1.401 168 K HN 0.445 nan 8.250 nan 0.000 0.479 169 D N -0.621 119.733 120.400 -0.076 0.000 2.339 169 D HA 0.158 4.799 4.640 0.001 0.000 0.217 169 D C 0.125 176.340 176.300 -0.141 0.000 1.050 169 D CA 0.783 54.731 54.000 -0.088 0.000 0.856 169 D CB 0.448 41.208 40.800 -0.066 0.000 0.922 169 D HN 0.109 nan 8.370 nan 0.000 0.518 170 S N -0.657 114.938 115.700 -0.174 0.000 3.521 170 S HA -0.179 4.291 4.470 0.001 0.000 0.362 170 S C 0.259 174.628 174.600 -0.384 0.000 1.044 170 S CA 1.074 59.116 58.200 -0.264 0.000 1.091 170 S CB -2.102 60.934 63.200 -0.274 0.000 0.908 170 S HN 0.846 nan 8.310 nan 0.000 0.473 171 T N -1.779 112.557 114.554 -0.363 0.000 2.926 171 T HA 0.798 5.149 4.350 0.001 0.000 0.289 171 T C -0.283 174.064 174.700 -0.588 0.000 1.054 171 T CA -0.872 60.964 62.100 -0.442 0.000 1.015 171 T CB 1.303 70.056 68.868 -0.190 0.000 1.167 171 T HN 0.144 nan 8.240 nan 0.000 0.526 172 Y N -0.355 119.757 120.300 -0.314 0.000 2.618 172 Y HA 0.696 5.246 4.550 0.001 0.000 0.326 172 Y C 0.531 176.090 175.900 -0.569 0.000 1.168 172 Y CA -1.023 56.815 58.100 -0.436 0.000 1.269 172 Y CB 1.835 39.982 38.460 -0.521 0.000 1.388 172 Y HN 0.709 nan 8.280 nan 0.000 0.528 173 S N 0.403 116.007 115.700 -0.159 0.000 2.649 173 S HA 0.614 5.085 4.470 0.001 0.000 0.274 173 S C -0.498 174.173 174.600 0.118 0.000 1.176 173 S CA -0.787 57.416 58.200 0.005 0.000 0.988 173 S CB 0.591 63.802 63.200 0.018 0.000 1.071 173 S HN 0.769 nan 8.310 nan 0.000 0.478 174 L N 1.136 122.546 121.223 0.311 0.000 2.488 174 L HA 0.992 5.333 4.340 0.001 0.000 0.249 174 L C 0.599 177.540 176.870 0.119 0.000 1.151 174 L CA -0.593 54.367 54.840 0.201 0.000 0.806 174 L CB 0.610 42.817 42.059 0.247 0.000 1.261 174 L HN 0.895 nan 8.230 nan 0.000 0.484 175 S N -0.382 115.364 115.700 0.077 0.000 2.441 175 S HA 0.441 4.912 4.470 0.001 0.000 0.187 175 S C -0.593 174.030 174.600 0.039 0.000 0.917 175 S CA 0.303 58.534 58.200 0.051 0.000 1.078 175 S CB 0.164 63.390 63.200 0.043 0.000 1.379 175 S HN 1.520 nan 8.310 nan 0.000 0.399 176 S N 2.360 118.080 115.700 0.033 0.000 2.610 176 S HA 0.826 5.296 4.470 0.001 0.000 0.273 176 S C -0.308 174.307 174.600 0.023 0.000 1.274 176 S CA -0.000 58.215 58.200 0.025 0.000 1.023 176 S CB 0.953 64.164 63.200 0.019 0.000 0.962 176 S HN 0.775 nan 8.310 nan 0.000 0.523 177 T N 2.524 117.089 114.554 0.019 0.000 2.921 177 T HA 0.582 4.933 4.350 0.001 0.000 0.297 177 T C -0.316 174.392 174.700 0.014 0.000 1.013 177 T CA -0.555 61.556 62.100 0.018 0.000 0.990 177 T CB 1.114 69.993 68.868 0.018 0.000 1.023 177 T HN 0.714 nan 8.240 nan 0.000 0.447 178 L N 1.565 122.796 121.223 0.014 0.000 2.260 178 L HA 0.981 5.322 4.340 0.001 0.000 0.289 178 L C 0.601 177.478 176.870 0.010 0.000 1.057 178 L CA -0.077 54.770 54.840 0.011 0.000 0.811 178 L CB -0.723 41.343 42.059 0.010 0.000 1.184 178 L HN 1.242 nan 8.230 nan 0.000 0.429 196 T N 1.098 115.638 114.554 -0.023 0.000 2.864 196 T HA 0.729 5.080 4.350 0.001 0.000 0.310 196 T C -0.748 173.976 174.700 0.040 0.000 1.040 196 T CA -0.415 61.687 62.100 0.003 0.000 0.977 196 T CB 0.497 69.363 68.868 -0.003 0.000 0.976 196 T HN 1.469 nan 8.240 nan 0.000 0.459 197 H N 1.839 120.860 119.070 -0.083 0.000 2.731 197 H HA 0.671 5.227 4.556 0.001 0.000 0.368 197 H C 1.322 176.627 175.328 -0.039 0.000 1.168 197 H CA 0.629 56.625 56.048 -0.087 0.000 1.181 197 H CB 1.798 31.475 29.762 -0.141 0.000 1.743 197 H HN 0.561 nan 8.280 nan 0.000 0.547 198 Q N 1.650 121.124 119.800 -0.542 0.000 2.123 198 Q HA 0.010 4.351 4.340 0.001 0.000 0.199 198 Q C 2.052 177.941 176.000 -0.184 0.000 0.966 198 Q CA 1.482 57.093 55.803 -0.321 0.000 0.845 198 Q CB -1.016 27.529 28.738 -0.322 0.000 0.907 198 Q HN 0.849 nan 8.270 nan 0.000 0.439 199 G N -0.357 108.339 108.800 -0.172 0.000 2.598 199 G HA2 0.316 4.277 3.960 0.001 0.000 0.215 199 G HA3 0.316 4.277 3.960 0.001 0.000 0.215 199 G C 0.593 175.583 174.900 0.151 0.000 1.131 199 G CA 0.172 45.356 45.100 0.140 0.000 0.785 199 G HN 0.457 nan 8.290 nan 0.000 0.539 200 L N 0.428 121.733 121.223 0.136 0.000 2.296 200 L HA 0.539 4.879 4.340 0.001 0.000 0.286 200 L C 1.701 178.595 176.870 0.039 0.000 1.023 200 L CA -0.203 54.685 54.840 0.080 0.000 0.812 200 L CB 1.871 43.974 42.059 0.074 0.000 1.223 200 L HN 0.135 nan 8.230 nan 0.000 0.421 201 S N 2.047 117.765 115.700 0.029 0.000 2.406 201 S HA 0.167 4.638 4.470 0.001 0.000 0.228 201 S C 1.038 175.645 174.600 0.012 0.000 1.020 201 S CA 1.461 59.671 58.200 0.016 0.000 0.965 201 S CB -0.094 63.116 63.200 0.016 0.000 0.798 201 S HN 0.769 nan 8.310 nan 0.000 0.488 202 S N 1.799 117.507 115.700 0.014 0.000 2.647 202 S HA 0.680 5.151 4.470 0.001 0.000 0.300 202 S C -2.739 171.866 174.600 0.010 0.000 1.129 202 S CA -1.561 56.645 58.200 0.010 0.000 1.029 202 S CB 0.432 63.637 63.200 0.008 0.000 1.007 202 S HN 0.036 nan 8.310 nan 0.000 0.484 203 P HA 0.336 nan 4.420 nan 0.000 0.265 203 P C -0.363 176.936 177.300 -0.001 0.000 1.167 203 P CA 0.192 63.293 63.100 0.002 0.000 0.760 203 P CB 0.231 31.931 31.700 -0.001 0.000 0.783 204 V N 0.172 120.081 119.914 -0.008 0.000 2.715 204 V HA 0.871 4.992 4.120 0.001 0.000 0.310 204 V C 0.279 176.367 176.094 -0.010 0.000 1.054 204 V CA -0.045 62.250 62.300 -0.008 0.000 0.928 204 V CB 1.805 33.621 31.823 -0.011 0.000 1.007 204 V HN 0.687 nan 8.190 nan 0.000 0.437 205 T N 1.880 116.433 114.554 -0.001 0.000 3.170 205 T HA 0.915 5.266 4.350 0.001 0.000 0.315 205 T C -0.388 174.318 174.700 0.010 0.000 0.967 205 T CA 0.293 62.394 62.100 0.002 0.000 1.024 205 T CB 0.606 69.474 68.868 0.001 0.000 1.018 205 T HN 1.632 nan 8.240 nan 0.000 0.449 206 K N 0.000 120.411 120.400 0.019 0.000 2.780 206 K HA 0.000 4.321 4.320 0.001 0.000 0.191 206 K CA 0.000 56.303 56.287 0.026 0.000 0.838 206 K CB 0.000 32.524 32.500 0.041 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543