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 1rab_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.316 55.300 0.026 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 T N 0.838 115.397 114.554 0.007 0.000 3.016 2 T HA 0.456 4.806 4.350 -0.000 0.000 0.335 2 T C -0.507 174.123 174.700 -0.118 0.000 1.176 2 T CA -0.265 61.809 62.100 -0.043 0.000 0.987 2 T CB 0.134 68.966 68.868 -0.061 0.000 1.073 2 T HN 0.475 nan 8.240 nan 0.000 0.547 3 H N 1.955 121.028 119.070 0.005 0.000 3.038 3 H HA 0.160 4.716 4.556 -0.000 0.000 0.223 3 H C 0.414 175.746 175.328 0.007 0.000 1.400 3 H CA -0.477 55.574 56.048 0.005 0.000 1.153 3 H CB 0.165 29.929 29.762 0.004 0.000 2.234 3 H HN 0.756 nan 8.280 nan 0.000 0.541 4 D N 0.981 121.346 120.400 -0.059 0.000 4.313 4 D HA -0.431 4.209 4.640 -0.000 0.000 0.292 4 D C 1.038 177.350 176.300 0.020 0.000 1.456 4 D CA 2.309 56.297 54.000 -0.019 0.000 1.766 4 D CB -0.119 40.669 40.800 -0.020 0.000 1.014 4 D HN 0.526 nan 8.370 nan 0.000 0.771 5 N N -0.068 118.660 118.700 0.047 0.000 3.348 5 N HA -0.295 4.445 4.740 -0.000 0.000 0.192 5 N C 1.348 176.879 175.510 0.035 0.000 0.298 5 N CA 2.862 55.941 53.050 0.049 0.000 2.113 5 N CB -1.434 37.083 38.487 0.049 0.000 1.347 5 N HN 0.589 nan 8.380 nan 0.000 0.389 6 K N 1.560 121.978 120.400 0.030 0.000 2.240 6 K HA 0.256 4.576 4.320 -0.000 0.000 0.202 6 K C 0.599 177.212 176.600 0.021 0.000 1.053 6 K CA 0.384 56.688 56.287 0.027 0.000 0.973 6 K CB 0.322 32.840 32.500 0.029 0.000 0.924 6 K HN 0.345 nan 8.250 nan 0.000 0.477 7 L N 1.907 123.140 121.223 0.017 0.000 3.423 7 L HA -0.223 4.117 4.340 -0.000 0.000 0.671 7 L C 0.045 176.924 176.870 0.015 0.000 1.083 7 L CA 1.931 56.777 54.840 0.011 0.000 1.201 7 L CB -1.988 40.075 42.059 0.007 0.000 1.578 7 L HN 0.680 nan 8.230 nan 0.000 0.839 8 Q N 0.423 120.233 119.800 0.017 0.000 2.416 8 Q HA -0.113 4.227 4.340 -0.000 0.000 0.319 8 Q C 0.555 176.572 176.000 0.027 0.000 1.318 8 Q CA 2.193 58.009 55.803 0.021 0.000 0.915 8 Q CB -2.831 nan 28.738 nan 0.000 1.184 8 Q HN 2.099 nan 8.270 nan 0.000 0.444 9 V N -1.974 117.958 119.914 0.030 0.000 2.715 9 V HA 0.510 4.630 4.120 -0.000 0.000 0.299 9 V C 0.610 176.728 176.094 0.041 0.000 1.054 9 V CA -0.404 61.915 62.300 0.031 0.000 1.077 9 V CB 1.355 33.195 31.823 0.029 0.000 0.972 9 V HN 0.566 nan 8.190 nan 0.000 0.484 10 E N 2.866 123.087 120.200 0.034 0.000 2.625 10 E HA 0.139 4.489 4.350 -0.000 0.000 0.236 10 E C 0.668 177.288 176.600 0.033 0.000 1.197 10 E CA 1.035 57.454 56.400 0.031 0.000 0.961 10 E CB -1.151 28.558 29.700 0.015 0.000 1.090 10 E HN 1.032 nan 8.360 nan 0.000 0.463 11 A N 3.843 126.706 122.820 0.071 0.000 2.396 11 A HA 0.385 4.705 4.320 -0.000 0.000 0.279 11 A C 0.501 178.093 177.584 0.013 0.000 1.165 11 A CA -0.581 51.512 52.037 0.092 0.000 0.824 11 A CB -0.366 18.768 19.000 0.224 0.000 1.100 11 A HN 0.633 nan 8.150 nan 0.000 0.516 12 I N 0.074 120.588 120.570 -0.093 0.000 2.677 12 I HA 0.431 4.600 4.170 -0.000 0.000 0.305 12 I C 0.971 176.802 176.117 -0.477 0.000 0.988 12 I CA -0.872 60.308 61.300 -0.199 0.000 1.260 12 I CB 1.329 39.247 38.000 -0.137 0.000 1.410 12 I HN 0.731 nan 8.210 nan 0.000 0.523 13 K N 2.619 122.657 120.400 -0.603 0.000 2.021 13 K HA 0.088 4.408 4.320 -0.000 0.000 0.205 13 K C 0.713 177.104 176.600 -0.348 0.000 1.047 13 K CA 0.649 56.438 56.287 -0.830 0.000 0.943 13 K CB 0.285 32.454 32.500 -0.551 0.000 0.725 13 K HN 0.776 nan 8.250 nan 0.000 0.439 14 R N -0.697 119.684 120.500 -0.198 0.000 2.533 14 R HA 0.410 4.750 4.340 -0.000 0.000 0.288 14 R C -1.159 175.006 176.300 -0.226 0.000 1.039 14 R CA -0.129 55.934 56.100 -0.062 0.000 0.909 14 R CB 2.001 32.321 30.300 0.033 0.000 1.195 14 R HN 0.365 nan 8.270 nan 0.000 0.438 15 G N 0.896 109.501 108.800 -0.326 0.000 2.351 15 G HA2 0.123 4.083 3.960 -0.000 0.000 0.279 15 G HA3 0.123 4.083 3.960 -0.000 0.000 0.279 15 G C -1.536 173.188 174.900 -0.294 0.000 1.297 15 G CA -0.709 44.057 45.100 -0.557 0.000 0.886 15 G HN 0.464 nan 8.290 nan 0.000 0.493 16 T N 0.159 114.581 114.554 -0.221 0.000 2.807 16 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 16 T C -0.560 174.107 174.700 -0.055 0.000 0.993 16 T CA -0.343 61.712 62.100 -0.075 0.000 0.970 16 T CB 1.789 70.618 68.868 -0.065 0.000 0.950 16 T HN 0.703 nan 8.240 nan 0.000 0.441 17 V N 4.991 124.894 119.914 -0.018 0.000 2.357 17 V HA 0.458 4.578 4.120 -0.000 0.000 0.284 17 V C -0.152 175.943 176.094 0.001 0.000 1.018 17 V CA -0.777 61.517 62.300 -0.011 0.000 0.841 17 V CB 1.130 32.954 31.823 0.001 0.000 0.991 17 V HN 0.782 nan 8.190 nan 0.000 0.437 18 I N 4.391 124.959 120.570 -0.003 0.000 2.353 18 I HA 0.506 4.676 4.170 -0.000 0.000 0.293 18 I C -0.351 175.778 176.117 0.019 0.000 0.992 18 I CA -0.052 61.249 61.300 0.001 0.000 1.268 18 I CB 1.581 39.571 38.000 -0.016 0.000 1.387 18 I HN 0.565 nan 8.210 nan 0.000 0.478 19 D N 3.414 123.837 120.400 0.038 0.000 2.531 19 D HA 0.256 4.896 4.640 -0.000 0.000 0.244 19 D C 0.198 176.565 176.300 0.111 0.000 1.090 19 D CA -0.240 53.800 54.000 0.067 0.000 0.989 19 D CB 1.072 41.911 40.800 0.066 0.000 1.433 19 D HN 0.621 nan 8.370 nan 0.000 0.492 20 H N 0.503 119.583 119.070 0.017 0.000 2.713 20 H HA -0.158 4.398 4.556 -0.000 0.000 0.311 20 H C -0.582 174.760 175.328 0.024 0.000 1.175 20 H CA 0.100 56.159 56.048 0.019 0.000 1.143 20 H CB -0.871 28.900 29.762 0.015 0.000 1.434 20 H HN 0.302 nan 8.280 nan 0.000 0.418 21 I N 2.936 123.460 120.570 -0.077 0.000 2.436 21 I HA 0.013 4.183 4.170 -0.000 0.000 0.289 21 I C -0.872 175.168 176.117 -0.128 0.000 1.083 21 I CA -1.474 59.768 61.300 -0.097 0.000 1.372 21 I CB 0.938 38.928 38.000 -0.017 0.000 1.408 21 I HN 0.149 nan 8.210 nan 0.000 0.516 22 P HA -0.158 nan 4.420 nan 0.000 0.231 22 P C 0.124 177.406 177.300 -0.031 0.000 1.154 22 P CA 0.797 63.812 63.100 -0.141 0.000 0.762 22 P CB 0.028 31.658 31.700 -0.116 0.000 0.790 23 A N -1.472 121.349 122.820 0.001 0.000 2.435 23 A HA -0.043 4.277 4.320 -0.000 0.000 0.686 23 A C 0.575 178.183 177.584 0.040 0.000 0.138 23 A CA 0.223 52.276 52.037 0.027 0.000 0.024 23 A CB -1.943 17.073 19.000 0.028 0.000 3.974 23 A HN 0.083 nan 8.150 nan 0.000 0.548 24 Q N -0.712 119.120 119.800 0.053 0.000 2.151 24 Q HA -0.295 4.044 4.340 -0.000 0.000 0.161 24 Q C 0.940 176.995 176.000 0.092 0.000 0.610 24 Q CA 2.694 58.539 55.803 0.071 0.000 1.451 24 Q CB -1.762 27.009 28.738 0.055 0.000 1.538 24 Q HN 1.206 nan 8.270 nan 0.000 0.864 25 I N -1.249 119.370 120.570 0.081 0.000 3.226 25 I HA -0.008 4.161 4.170 -0.000 0.000 0.277 25 I C 2.133 178.294 176.117 0.073 0.000 1.243 25 I CA 0.701 62.054 61.300 0.089 0.000 1.459 25 I CB -0.295 37.765 38.000 0.099 0.000 1.093 25 I HN 0.373 nan 8.210 nan 0.000 0.453 26 G N 1.436 110.283 108.800 0.079 0.000 2.514 26 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 26 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 26 G C 1.543 176.502 174.900 0.099 0.000 1.198 26 G CA 0.796 45.945 45.100 0.082 0.000 0.780 26 G HN 0.292 nan 8.290 nan 0.000 0.565 27 F N 1.432 121.383 119.950 0.001 0.000 2.186 27 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 27 F C 2.606 178.393 175.800 -0.021 0.000 1.090 27 F CA 1.652 59.647 58.000 -0.007 0.000 1.307 27 F CB -0.142 38.853 39.000 -0.009 0.000 1.019 27 F HN 0.080 nan 8.300 nan 0.000 0.489 28 K N 0.292 120.684 120.400 -0.013 0.000 2.009 28 K HA -0.198 4.122 4.320 -0.000 0.000 0.210 28 K C 2.103 178.580 176.600 -0.205 0.000 1.049 28 K CA 1.927 58.144 56.287 -0.117 0.000 0.929 28 K CB -0.417 32.052 32.500 -0.050 0.000 0.714 28 K HN 0.308 nan 8.250 nan 0.000 0.440 29 L N 0.918 122.086 121.223 -0.091 0.000 2.083 29 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 29 L C 2.410 179.291 176.870 0.018 0.000 1.083 29 L CA 0.961 55.843 54.840 0.069 0.000 0.752 29 L CB -0.549 41.558 42.059 0.079 0.000 0.899 29 L HN 0.252 nan 8.230 nan 0.000 0.433 30 L N -0.757 120.367 121.223 -0.167 0.000 2.046 30 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 30 L C 2.728 179.429 176.870 -0.281 0.000 1.077 30 L CA 1.050 55.756 54.840 -0.223 0.000 0.747 30 L CB -0.481 41.353 42.059 -0.374 0.000 0.896 30 L HN 0.243 nan 8.230 nan 0.000 0.432 31 S N 0.452 115.900 115.700 -0.420 0.000 2.336 31 S HA -0.126 4.344 4.470 -0.000 0.000 0.214 31 S C 1.956 176.362 174.600 -0.323 0.000 1.032 31 S CA 1.099 59.081 58.200 -0.364 0.000 1.001 31 S CB -0.575 62.406 63.200 -0.365 0.000 0.953 31 S HN 0.245 nan 8.310 nan 0.000 0.430 32 L N -0.078 120.886 121.223 -0.431 0.000 2.043 32 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 32 L C 1.577 177.919 176.870 -0.880 0.000 1.075 32 L CA 1.389 55.823 54.840 -0.677 0.000 0.752 32 L CB -0.562 40.951 42.059 -0.910 0.000 0.891 32 L HN 0.249 nan 8.230 nan 0.000 0.432 33 F N -0.469 119.396 119.950 -0.142 0.000 2.645 33 F HA 0.150 4.677 4.527 -0.000 0.000 0.300 33 F C 0.617 176.368 175.800 -0.080 0.000 1.115 33 F CA -0.765 57.181 58.000 -0.091 0.000 1.355 33 F CB -0.505 38.447 39.000 -0.079 0.000 1.026 33 F HN -0.162 nan 8.300 nan 0.000 0.536 34 K N 0.899 121.251 120.400 -0.080 0.000 3.834 34 K HA -0.221 4.099 4.320 -0.000 0.000 0.276 34 K C 0.625 177.215 176.600 -0.016 0.000 0.850 34 K CA 0.187 56.435 56.287 -0.066 0.000 0.704 34 K CB -1.614 30.850 32.500 -0.060 0.000 1.644 34 K HN 0.480 nan 8.250 nan 0.000 0.440 35 L N -0.266 120.953 121.223 -0.007 0.000 2.395 35 L HA -0.082 4.258 4.340 -0.000 0.000 0.218 35 L C 2.360 179.216 176.870 -0.023 0.000 1.130 35 L CA 1.458 56.298 54.840 0.000 0.000 0.826 35 L CB -0.439 41.622 42.059 0.004 0.000 0.941 35 L HN 0.661 nan 8.230 nan 0.000 0.451 36 T N -3.766 110.765 114.554 -0.038 0.000 3.129 36 T HA -0.002 4.348 4.350 -0.000 0.000 0.251 36 T C 0.778 175.465 174.700 -0.022 0.000 1.117 36 T CA -0.043 62.040 62.100 -0.029 0.000 1.034 36 T CB -0.205 68.645 68.868 -0.030 0.000 0.968 36 T HN 0.302 nan 8.240 nan 0.000 0.526 37 E N 1.928 122.115 120.200 -0.022 0.000 1.979 37 E HA 0.348 4.698 4.350 -0.000 0.000 0.285 37 E C -0.399 176.193 176.600 -0.013 0.000 1.188 37 E CA -0.284 56.106 56.400 -0.017 0.000 1.214 37 E CB 0.209 29.899 29.700 -0.017 0.000 1.210 37 E HN 0.298 nan 8.360 nan 0.000 0.477 38 T N 0.050 114.596 114.554 -0.015 0.000 2.886 38 T HA 0.081 4.430 4.350 -0.000 0.000 0.330 38 T C -0.629 174.062 174.700 -0.016 0.000 1.488 38 T CA -0.664 61.426 62.100 -0.016 0.000 1.054 38 T CB 1.550 70.405 68.868 -0.022 0.000 1.348 38 T HN 0.024 nan 8.240 nan 0.000 0.489 39 D N 1.417 121.808 120.400 -0.016 0.000 2.350 39 D HA 0.163 4.802 4.640 -0.000 0.000 0.213 39 D C 0.476 176.764 176.300 -0.020 0.000 1.031 39 D CA 0.467 54.458 54.000 -0.015 0.000 0.861 39 D CB 0.565 41.358 40.800 -0.011 0.000 0.926 39 D HN 0.377 nan 8.370 nan 0.000 0.520 40 Q N 0.365 120.148 119.800 -0.029 0.000 2.382 40 Q HA 0.227 4.567 4.340 -0.000 0.000 0.229 40 Q C 0.069 176.046 176.000 -0.038 0.000 1.006 40 Q CA -0.213 55.567 55.803 -0.039 0.000 0.916 40 Q CB 0.764 29.467 28.738 -0.059 0.000 1.235 40 Q HN -0.110 nan 8.270 nan 0.000 0.512 41 R N 1.212 121.687 120.500 -0.041 0.000 2.458 41 R HA 0.206 4.546 4.340 -0.000 0.000 0.303 41 R C -0.882 175.395 176.300 -0.039 0.000 1.013 41 R CA 0.481 56.560 56.100 -0.035 0.000 1.026 41 R CB -0.270 30.009 30.300 -0.035 0.000 0.948 41 R HN 0.517 nan 8.270 nan 0.000 0.417 42 I N 3.123 123.678 120.570 -0.026 0.000 2.646 42 I HA 0.407 4.577 4.170 -0.000 0.000 0.299 42 I C -0.387 175.724 176.117 -0.010 0.000 1.036 42 I CA -0.976 60.311 61.300 -0.023 0.000 1.074 42 I CB 2.451 40.441 38.000 -0.016 0.000 1.258 42 I HN 0.644 nan 8.210 nan 0.000 0.430 43 T N 2.720 117.270 114.554 -0.007 0.000 2.937 43 T HA 0.725 5.075 4.350 -0.000 0.000 0.297 43 T C -0.761 173.945 174.700 0.011 0.000 0.991 43 T CA -0.523 61.580 62.100 0.004 0.000 0.990 43 T CB 1.280 70.148 68.868 0.001 0.000 0.991 43 T HN 0.273 nan 8.240 nan 0.000 0.440 44 I N 1.978 122.562 120.570 0.024 0.000 2.562 44 I HA 0.748 4.918 4.170 -0.000 0.000 0.301 44 I C 0.641 176.780 176.117 0.036 0.000 1.003 44 I CA -0.621 60.700 61.300 0.035 0.000 1.127 44 I CB 2.173 40.208 38.000 0.058 0.000 1.304 44 I HN 0.970 nan 8.210 nan 0.000 0.446 45 G N 5.815 114.639 108.800 0.039 0.000 2.683 45 G HA2 0.714 4.674 3.960 -0.000 0.000 0.299 45 G HA3 0.714 4.674 3.960 -0.000 0.000 0.299 45 G C -1.315 173.611 174.900 0.043 0.000 1.432 45 G CA -0.363 44.758 45.100 0.036 0.000 0.978 45 G HN 0.381 nan 8.290 nan 0.000 0.513 46 L N 2.115 123.361 121.223 0.039 0.000 2.341 46 L HA 0.451 4.790 4.340 -0.000 0.000 0.278 46 L C -0.174 176.714 176.870 0.029 0.000 1.005 46 L CA -1.079 53.785 54.840 0.041 0.000 0.818 46 L CB 1.861 43.944 42.059 0.040 0.000 1.259 46 L HN 0.546 nan 8.230 nan 0.000 0.418 47 N N 2.250 120.969 118.700 0.032 0.000 2.756 47 N HA -0.154 4.585 4.740 -0.000 0.000 0.248 47 N C -0.888 174.639 175.510 0.029 0.000 1.062 47 N CA 0.689 53.756 53.050 0.028 0.000 0.696 47 N CB -1.161 37.337 38.487 0.018 0.000 0.946 47 N HN 0.460 nan 8.380 nan 0.000 0.548 48 L N 0.885 122.130 121.223 0.036 0.000 2.395 48 L HA 0.357 4.696 4.340 -0.000 0.000 0.269 48 L C -1.313 175.583 176.870 0.042 0.000 1.133 48 L CA -1.576 53.286 54.840 0.038 0.000 0.812 48 L CB 0.425 42.510 42.059 0.042 0.000 1.125 48 L HN -0.067 nan 8.230 nan 0.000 0.452 49 P HA -0.077 nan 4.420 nan 0.000 0.258 49 P C -0.481 176.848 177.300 0.047 0.000 1.187 49 P CA 0.225 63.349 63.100 0.041 0.000 0.767 49 P CB 0.730 32.453 31.700 0.038 0.000 0.770 50 S N 2.980 118.712 115.700 0.053 0.000 2.512 50 S HA 0.389 4.858 4.470 -0.000 0.000 0.291 50 S C 1.783 176.402 174.600 0.031 0.000 1.151 50 S CA -0.339 57.893 58.200 0.053 0.000 1.120 50 S CB -0.492 62.765 63.200 0.095 0.000 1.029 50 S HN 0.530 nan 8.310 nan 0.000 0.485 51 G N 2.891 111.703 108.800 0.021 0.000 2.501 51 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 51 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 51 G C 1.090 175.986 174.900 -0.006 0.000 1.114 51 G CA 0.721 45.827 45.100 0.011 0.000 0.757 51 G HN 0.749 nan 8.290 nan 0.000 0.559 52 E N -1.168 119.019 120.200 -0.021 0.000 2.207 52 E HA 0.227 4.577 4.350 -0.000 0.000 0.197 52 E C 0.681 177.251 176.600 -0.050 0.000 0.914 52 E CA 0.032 56.404 56.400 -0.047 0.000 0.914 52 E CB 0.310 29.959 29.700 -0.084 0.000 0.893 52 E HN 0.354 nan 8.360 nan 0.000 0.479 53 M N 0.668 120.229 119.600 -0.065 0.000 2.693 53 M HA 0.333 4.813 4.480 -0.000 0.000 0.224 53 M C -0.359 176.044 176.300 0.171 0.000 1.149 53 M CA 0.118 55.415 55.300 -0.006 0.000 0.622 53 M CB 1.427 33.902 32.600 -0.209 0.000 1.443 53 M HN 0.390 nan 8.290 nan 0.000 0.431 54 G N 1.080 109.941 108.800 0.102 0.000 2.545 54 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.211 54 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.211 54 G C -1.063 173.884 174.900 0.077 0.000 1.167 54 G CA -0.772 44.386 45.100 0.096 0.000 1.151 54 G HN 0.554 nan 8.290 nan 0.000 0.581 55 R N 0.812 121.357 120.500 0.076 0.000 2.854 55 R HA 0.693 5.032 4.340 -0.000 0.000 0.271 55 R C -0.311 176.034 176.300 0.075 0.000 0.994 55 R CA -0.238 55.900 56.100 0.063 0.000 0.945 55 R CB 1.752 32.078 30.300 0.044 0.000 1.194 55 R HN 0.964 nan 8.270 nan 0.000 0.476 56 K N 0.304 120.747 120.400 0.072 0.000 2.367 56 K HA 0.488 4.808 4.320 -0.000 0.000 0.272 56 K C -1.450 175.182 176.600 0.053 0.000 1.046 56 K CA -1.023 55.306 56.287 0.070 0.000 0.895 56 K CB 1.637 34.217 32.500 0.133 0.000 1.512 56 K HN 0.294 nan 8.250 nan 0.000 0.433 57 D N -0.043 120.383 120.400 0.044 0.000 2.493 57 D HA 0.598 5.238 4.640 -0.000 0.000 0.239 57 D C -1.098 175.228 176.300 0.043 0.000 1.049 57 D CA -0.554 53.472 54.000 0.044 0.000 1.008 57 D CB 2.272 43.100 40.800 0.047 0.000 1.398 57 D HN 0.507 nan 8.370 nan 0.000 0.513 58 L N 0.622 121.869 121.223 0.040 0.000 2.666 58 L HA 0.442 4.782 4.340 -0.000 0.000 0.259 58 L C -1.882 175.003 176.870 0.025 0.000 0.919 58 L CA -0.437 54.423 54.840 0.033 0.000 0.927 58 L CB 1.436 43.519 42.059 0.039 0.000 1.423 58 L HN 0.363 nan 8.230 nan 0.000 0.426 59 I N 3.978 124.557 120.570 0.014 0.000 2.474 59 I HA 0.436 4.606 4.170 -0.000 0.000 0.294 59 I C -0.669 175.443 176.117 -0.007 0.000 1.005 59 I CA -0.641 60.662 61.300 0.005 0.000 1.113 59 I CB 2.109 40.107 38.000 -0.003 0.000 1.289 59 I HN 0.475 nan 8.210 nan 0.000 0.436 60 K N 6.510 126.902 120.400 -0.014 0.000 2.358 60 K HA 0.626 4.946 4.320 -0.000 0.000 0.260 60 K C -1.443 175.129 176.600 -0.047 0.000 0.956 60 K CA -0.561 55.708 56.287 -0.030 0.000 0.834 60 K CB 1.899 34.385 32.500 -0.024 0.000 1.102 60 K HN 0.322 nan 8.250 nan 0.000 0.431 61 I N 2.199 122.725 120.570 -0.073 0.000 2.389 61 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 61 I C 0.016 176.047 176.117 -0.144 0.000 0.999 61 I CA -0.507 60.739 61.300 -0.091 0.000 1.129 61 I CB 1.567 39.513 38.000 -0.090 0.000 1.288 61 I HN 0.437 nan 8.210 nan 0.000 0.444 62 E N 4.318 124.435 120.200 -0.138 0.000 2.313 62 E HA 0.303 4.653 4.350 -0.000 0.000 0.272 62 E C -0.206 176.262 176.600 -0.220 0.000 1.038 62 E CA -0.394 55.900 56.400 -0.177 0.000 0.863 62 E CB 0.369 29.993 29.700 -0.126 0.000 1.060 62 E HN 0.542 nan 8.360 nan 0.000 0.402 63 N N 0.580 119.097 118.700 -0.304 0.000 2.727 63 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 63 N C -1.501 173.780 175.510 -0.382 0.000 1.048 63 N CA 1.014 53.874 53.050 -0.316 0.000 0.714 63 N CB -0.606 37.797 38.487 -0.140 0.000 0.959 63 N HN 0.238 nan 8.380 nan 0.000 0.544 64 T N 0.331 114.507 114.554 -0.631 0.000 2.971 64 T HA 0.527 4.877 4.350 -0.000 0.000 0.304 64 T C -1.209 173.098 174.700 -0.655 0.000 1.038 64 T CA -0.403 61.433 62.100 -0.440 0.000 1.007 64 T CB 0.795 69.523 68.868 -0.233 0.000 1.055 64 T HN 0.072 nan 8.240 nan 0.000 0.451 65 F N 2.921 122.861 119.950 -0.016 0.000 2.434 65 F HA 0.519 5.045 4.527 -0.000 0.000 0.355 65 F C -0.285 175.505 175.800 -0.016 0.000 1.115 65 F CA -1.082 56.908 58.000 -0.017 0.000 1.010 65 F CB 1.313 40.304 39.000 -0.015 0.000 1.234 65 F HN 0.311 nan 8.300 nan 0.000 0.439 66 L N 4.020 125.316 121.223 0.123 0.000 2.287 66 L HA 0.600 4.940 4.340 -0.000 0.000 0.280 66 L C -0.474 176.425 176.870 0.048 0.000 1.055 66 L CA 0.529 55.401 54.840 0.054 0.000 0.863 66 L CB -0.179 41.882 42.059 0.003 0.000 1.245 66 L HN 0.480 nan 8.230 nan 0.000 0.432 67 S N 2.307 118.036 115.700 0.048 0.000 2.709 67 S HA 0.600 5.070 4.470 -0.000 0.000 0.302 67 S C 0.167 174.774 174.600 0.013 0.000 1.127 67 S CA -0.442 57.776 58.200 0.030 0.000 0.905 67 S CB 2.004 65.227 63.200 0.038 0.000 1.151 67 S HN 0.762 nan 8.310 nan 0.000 0.510 68 E N 0.967 121.170 120.200 0.006 0.000 3.669 68 E HA -0.365 3.985 4.350 -0.000 0.000 0.355 68 E C 1.037 177.636 176.600 -0.000 0.000 1.404 68 E CA 1.913 58.314 56.400 0.002 0.000 1.689 68 E CB -1.393 28.310 29.700 0.004 0.000 1.592 68 E HN 0.899 nan 8.360 nan 0.000 0.353 69 D N 1.386 121.790 120.400 0.007 0.000 2.106 69 D HA -0.236 4.404 4.640 -0.000 0.000 0.191 69 D C 1.872 178.172 176.300 0.001 0.000 0.997 69 D CA 2.268 56.275 54.000 0.012 0.000 0.834 69 D CB -0.561 40.254 40.800 0.024 0.000 0.956 69 D HN 0.450 nan 8.370 nan 0.000 0.448 70 Q N 0.240 120.037 119.800 -0.005 0.000 2.135 70 Q HA -0.095 4.245 4.340 -0.000 0.000 0.204 70 Q C 2.616 178.555 176.000 -0.101 0.000 0.981 70 Q CA 1.344 57.125 55.803 -0.037 0.000 0.856 70 Q CB 0.000 28.726 28.738 -0.019 0.000 0.902 70 Q HN 0.240 nan 8.270 nan 0.000 0.425 71 V N 0.830 120.704 119.914 -0.066 0.000 2.379 71 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 71 V C 1.093 177.139 176.094 -0.079 0.000 1.044 71 V CA 1.984 64.238 62.300 -0.078 0.000 1.036 71 V CB -0.373 31.428 31.823 -0.037 0.000 0.664 71 V HN 0.317 nan 8.190 nan 0.000 0.453 72 D N -0.602 119.771 120.400 -0.046 0.000 2.269 72 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 72 D C 2.283 178.572 176.300 -0.018 0.000 0.963 72 D CA 0.631 54.615 54.000 -0.027 0.000 0.864 72 D CB -0.104 40.691 40.800 -0.009 0.000 0.936 72 D HN 0.467 nan 8.370 nan 0.000 0.505 73 Q N -0.245 119.538 119.800 -0.028 0.000 2.224 73 Q HA -0.007 4.333 4.340 -0.000 0.000 0.203 73 Q C 1.842 177.868 176.000 0.042 0.000 0.970 73 Q CA 0.543 56.373 55.803 0.044 0.000 0.865 73 Q CB 0.054 28.856 28.738 0.106 0.000 0.922 73 Q HN 0.381 nan 8.270 nan 0.000 0.445 74 L N 0.060 121.210 121.223 -0.122 0.000 2.456 74 L HA -0.082 4.257 4.340 -0.000 0.000 0.224 74 L C 2.326 179.220 176.870 0.041 0.000 1.148 74 L CA 0.292 55.092 54.840 -0.065 0.000 0.825 74 L CB -0.540 41.405 42.059 -0.190 0.000 0.937 74 L HN 0.163 nan 8.230 nan 0.000 0.450 75 A N 0.361 123.178 122.820 -0.004 0.000 1.940 75 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 75 A C 2.192 179.720 177.584 -0.093 0.000 1.176 75 A CA 1.527 53.542 52.037 -0.037 0.000 0.631 75 A CB -0.533 18.440 19.000 -0.046 0.000 0.814 75 A HN 0.327 nan 8.150 nan 0.000 0.446 76 L N -2.007 119.117 121.223 -0.165 0.000 2.275 76 L HA -0.093 4.247 4.340 -0.000 0.000 0.215 76 L C 1.975 178.491 176.870 -0.590 0.000 1.119 76 L CA 1.588 56.187 54.840 -0.401 0.000 0.790 76 L CB -0.440 41.322 42.059 -0.495 0.000 0.919 76 L HN 0.540 nan 8.230 nan 0.000 0.443 77 Y N -1.723 118.600 120.300 0.039 0.000 2.382 77 Y HA 0.429 4.979 4.550 -0.000 0.000 0.292 77 Y C 1.443 177.347 175.900 0.007 0.000 1.151 77 Y CA 0.163 58.290 58.100 0.044 0.000 1.198 77 Y CB -0.292 38.219 38.460 0.086 0.000 1.195 77 Y HN -0.036 nan 8.280 nan 0.000 0.530 78 A N 0.463 123.360 122.820 0.128 0.000 3.105 78 A HA 0.442 4.762 4.320 -0.000 0.000 0.336 78 A C -2.235 175.342 177.584 -0.011 0.000 1.042 78 A CA -1.182 50.875 52.037 0.033 0.000 0.851 78 A CB -0.100 18.912 19.000 0.019 0.000 1.068 78 A HN 0.073 nan 8.150 nan 0.000 0.477 79 P HA -0.172 nan 4.420 nan 0.000 0.220 79 P C 0.838 178.133 177.300 -0.008 0.000 1.148 79 P CA 1.075 64.160 63.100 -0.025 0.000 0.803 79 P CB 0.100 31.780 31.700 -0.034 0.000 0.782 80 Q N -0.667 119.123 119.800 -0.016 0.000 2.579 80 Q HA 0.531 4.871 4.340 -0.000 0.000 0.344 80 Q C -0.346 175.660 176.000 0.011 0.000 0.997 80 Q CA -0.580 55.240 55.803 0.028 0.000 0.991 80 Q CB 0.014 28.761 28.738 0.015 0.000 1.279 80 Q HN -0.053 nan 8.270 nan 0.000 0.420 81 A N 1.196 124.025 122.820 0.015 0.000 2.331 81 A HA 0.600 4.920 4.320 -0.000 0.000 0.320 81 A C -0.109 177.506 177.584 0.051 0.000 1.138 81 A CA -0.704 51.346 52.037 0.022 0.000 0.790 81 A CB 1.261 20.251 19.000 -0.016 0.000 1.206 81 A HN 0.416 nan 8.150 nan 0.000 0.470 82 T N 0.217 114.814 114.554 0.072 0.000 2.749 82 T HA 0.577 4.927 4.350 -0.000 0.000 0.287 82 T C -0.092 174.626 174.700 0.030 0.000 0.970 82 T CA -0.573 61.555 62.100 0.047 0.000 0.980 82 T CB 0.823 69.720 68.868 0.049 0.000 0.924 82 T HN 0.413 nan 8.240 nan 0.000 0.456 83 V N 3.989 123.913 119.914 0.017 0.000 2.834 83 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 83 V C 0.150 176.260 176.094 0.026 0.000 1.066 83 V CA -0.791 61.517 62.300 0.014 0.000 1.052 83 V CB 0.902 32.728 31.823 0.004 0.000 1.021 83 V HN 0.947 nan 8.190 nan 0.000 0.480 84 N N 3.905 122.625 118.700 0.033 0.000 2.480 84 N HA 0.343 5.082 4.740 -0.000 0.000 0.289 84 N C -0.903 174.648 175.510 0.068 0.000 1.073 84 N CA -0.781 52.295 53.050 0.043 0.000 0.885 84 N CB 2.459 40.968 38.487 0.036 0.000 1.421 84 N HN 0.657 nan 8.380 nan 0.000 0.503 85 R N 1.584 122.145 120.500 0.101 0.000 2.546 85 R HA 0.660 5.000 4.340 -0.000 0.000 0.266 85 R C -0.461 175.938 176.300 0.165 0.000 1.086 85 R CA -0.437 55.784 56.100 0.202 0.000 1.160 85 R CB 0.826 31.298 30.300 0.286 0.000 1.138 85 R HN 0.414 nan 8.270 nan 0.000 0.567 86 I N 0.518 121.235 120.570 0.244 0.000 2.644 86 I HA 0.079 4.249 4.170 -0.000 0.000 0.291 86 I C -0.049 176.205 176.117 0.229 0.000 1.180 86 I CA -0.329 61.056 61.300 0.142 0.000 1.040 86 I CB 2.522 40.546 38.000 0.041 0.000 1.255 86 I HN 0.846 nan 8.210 nan 0.000 0.422 87 D N 3.479 123.964 120.400 0.142 0.000 2.473 87 D HA 0.108 4.748 4.640 -0.000 0.000 0.230 87 D C -0.203 176.148 176.300 0.086 0.000 1.097 87 D CA 0.301 54.393 54.000 0.154 0.000 0.861 87 D CB 0.668 41.499 40.800 0.052 0.000 1.114 87 D HN 0.361 nan 8.370 nan 0.000 0.500 88 N N -0.056 118.682 118.700 0.063 0.000 2.875 88 N HA 0.042 4.782 4.740 -0.000 0.000 0.253 88 N C -0.928 174.676 175.510 0.156 0.000 1.296 88 N CA -0.389 52.719 53.050 0.096 0.000 0.816 88 N CB 0.660 39.218 38.487 0.118 0.000 1.504 88 N HN -0.075 nan 8.380 nan 0.000 0.582 89 Y N -0.529 119.795 120.300 0.040 0.000 4.824 89 Y HA -0.356 4.194 4.550 -0.000 0.000 0.218 89 Y C 0.475 176.392 175.900 0.030 0.000 1.004 89 Y CA 1.656 59.775 58.100 0.031 0.000 1.912 89 Y CB -0.484 37.989 38.460 0.023 0.000 1.603 89 Y HN 0.488 nan 8.280 nan 0.000 0.556 90 E N -2.020 118.257 120.200 0.129 0.000 2.445 90 E HA 0.405 4.755 4.350 -0.000 0.000 0.279 90 E C -0.617 176.021 176.600 0.063 0.000 1.018 90 E CA -0.716 55.738 56.400 0.091 0.000 0.816 90 E CB 1.769 31.521 29.700 0.086 0.000 1.356 90 E HN -0.223 nan 8.360 nan 0.000 0.462 91 V N 1.815 121.760 119.914 0.052 0.000 2.583 91 V HA -0.081 4.039 4.120 -0.000 0.000 0.302 91 V C 1.314 177.431 176.094 0.038 0.000 1.033 91 V CA 0.623 62.949 62.300 0.044 0.000 1.194 91 V CB 0.171 32.015 31.823 0.035 0.000 0.879 91 V HN 0.549 nan 8.190 nan 0.000 0.482 92 V N 3.976 123.913 119.914 0.038 0.000 2.795 92 V HA 0.404 4.524 4.120 -0.000 0.000 0.243 92 V C 1.099 177.197 176.094 0.007 0.000 1.069 92 V CA 1.549 63.858 62.300 0.016 0.000 1.089 92 V CB 0.771 32.593 31.823 -0.000 0.000 0.756 92 V HN 0.984 nan 8.190 nan 0.000 0.471 93 G N -0.361 108.449 108.800 0.017 0.000 2.659 93 G HA2 0.586 4.545 3.960 -0.000 0.000 0.296 93 G HA3 0.586 4.545 3.960 -0.000 0.000 0.296 93 G C -1.450 173.463 174.900 0.022 0.000 1.369 93 G CA -0.490 44.617 45.100 0.010 0.000 0.937 93 G HN 0.030 nan 8.290 nan 0.000 0.485 94 K N 0.840 121.250 120.400 0.016 0.000 2.613 94 K HA 0.584 4.904 4.320 -0.000 0.000 0.248 94 K C -0.939 175.669 176.600 0.014 0.000 0.959 94 K CA -0.484 55.814 56.287 0.019 0.000 0.855 94 K CB 1.324 33.834 32.500 0.017 0.000 1.143 94 K HN 0.466 nan 8.250 nan 0.000 0.437 95 S N 2.670 118.379 115.700 0.015 0.000 2.500 95 S HA 0.473 4.942 4.470 -0.000 0.000 0.301 95 S C -0.813 173.792 174.600 0.009 0.000 1.092 95 S CA -0.919 57.287 58.200 0.009 0.000 1.030 95 S CB 1.754 64.958 63.200 0.006 0.000 1.031 95 S HN 0.586 nan 8.310 nan 0.000 0.483 96 R N 2.689 123.193 120.500 0.006 0.000 2.500 96 R HA 0.561 4.901 4.340 -0.000 0.000 0.277 96 R C -2.673 173.626 176.300 -0.003 0.000 1.026 96 R CA -1.818 54.286 56.100 0.007 0.000 1.058 96 R CB 0.220 30.526 30.300 0.010 0.000 1.078 96 R HN 0.359 nan 8.270 nan 0.000 0.509 97 P HA 0.183 nan 4.420 nan 0.000 0.276 97 P C -1.285 176.006 177.300 -0.016 0.000 1.230 97 P CA -0.266 62.823 63.100 -0.018 0.000 0.776 97 P CB 1.270 32.954 31.700 -0.027 0.000 0.888 98 S N 2.384 118.073 115.700 -0.017 0.000 2.503 98 S HA 0.365 4.835 4.470 -0.000 0.000 0.301 98 S C -0.045 174.542 174.600 -0.021 0.000 1.087 98 S CA -1.019 57.170 58.200 -0.018 0.000 1.042 98 S CB 1.018 64.210 63.200 -0.013 0.000 1.043 98 S HN 0.273 nan 8.310 nan 0.000 0.489 99 L N 4.285 125.491 121.223 -0.028 0.000 2.578 99 L HA 0.204 4.544 4.340 -0.000 0.000 0.279 99 L C -1.547 175.316 176.870 -0.012 0.000 1.227 99 L CA -0.371 54.451 54.840 -0.030 0.000 0.900 99 L CB -0.326 41.706 42.059 -0.044 0.000 1.144 99 L HN 0.561 nan 8.230 nan 0.000 0.496 100 P HA 0.156 nan 4.420 nan 0.000 0.306 100 P C 0.025 177.336 177.300 0.018 0.000 1.309 100 P CA -0.429 62.679 63.100 0.014 0.000 0.759 100 P CB 0.761 32.478 31.700 0.029 0.000 1.314 101 E N -0.806 119.409 120.200 0.024 0.000 2.072 101 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 101 E C 0.746 177.370 176.600 0.040 0.000 0.982 101 E CA 1.054 57.469 56.400 0.025 0.000 0.803 101 E CB 0.261 29.973 29.700 0.020 0.000 0.755 101 E HN 0.223 nan 8.360 nan 0.000 0.453 102 R N -0.867 119.666 120.500 0.055 0.000 2.707 102 R HA 0.533 4.873 4.340 -0.000 0.000 0.272 102 R C -1.539 174.825 176.300 0.106 0.000 1.011 102 R CA -0.659 55.489 56.100 0.080 0.000 0.893 102 R CB 1.455 31.792 30.300 0.062 0.000 1.233 102 R HN -0.040 nan 8.270 nan 0.000 0.464 103 I N 1.522 122.185 120.570 0.154 0.000 2.447 103 I HA 0.315 4.485 4.170 -0.000 0.000 0.287 103 I C -0.783 175.460 176.117 0.210 0.000 1.023 103 I CA -0.528 60.878 61.300 0.177 0.000 1.083 103 I CB 1.985 40.090 38.000 0.175 0.000 1.245 103 I HN 0.367 nan 8.210 nan 0.000 0.434 104 D N 5.402 125.907 120.400 0.175 0.000 2.228 104 D HA 0.354 4.994 4.640 -0.000 0.000 0.247 104 D C 0.278 176.665 176.300 0.145 0.000 0.995 104 D CA -0.210 53.880 54.000 0.150 0.000 0.903 104 D CB 1.734 42.600 40.800 0.110 0.000 1.205 104 D HN 0.605 nan 8.370 nan 0.000 0.459 105 N N -0.726 118.049 118.700 0.124 0.000 1.861 105 N HA -0.213 4.527 4.740 -0.000 0.000 0.216 105 N C 0.046 175.592 175.510 0.060 0.000 0.784 105 N CA 1.183 54.281 53.050 0.081 0.000 4.053 105 N CB -0.657 37.853 38.487 0.039 0.000 0.716 105 N HN 0.234 nan 8.380 nan 0.000 0.274 106 V N 2.733 122.676 119.914 0.048 0.000 2.364 106 V HA 0.659 4.779 4.120 -0.000 0.000 0.272 106 V C 0.492 176.643 176.094 0.095 0.000 1.036 106 V CA -0.113 62.176 62.300 -0.018 0.000 0.880 106 V CB 0.726 32.441 31.823 -0.180 0.000 0.991 106 V HN 0.301 nan 8.190 nan 0.000 0.460 107 L N 4.500 125.785 121.223 0.104 0.000 4.947 107 L HA 0.096 4.436 4.340 -0.000 0.000 0.215 107 L C -1.373 175.630 176.870 0.221 0.000 1.054 107 L CA -0.571 54.338 54.840 0.116 0.000 0.871 107 L CB 0.712 42.806 42.059 0.059 0.000 1.344 107 L HN 0.355 nan 8.230 nan 0.000 0.273 108 V N 0.876 120.907 119.914 0.195 0.000 2.789 108 V HA 0.369 4.489 4.120 -0.000 0.000 0.311 108 V C -0.261 176.051 176.094 0.363 0.000 1.073 108 V CA -0.654 61.804 62.300 0.263 0.000 0.921 108 V CB 2.162 34.070 31.823 0.142 0.000 1.009 108 V HN 0.868 nan 8.190 nan 0.000 0.426 109 C N 7.255 126.798 119.300 0.405 0.000 2.651 109 C HA 0.225 4.684 4.460 -0.000 0.000 0.410 109 C C -0.544 174.530 174.990 0.141 0.000 1.372 109 C CA -0.858 58.361 59.018 0.335 0.000 1.707 109 C CB 0.378 28.145 27.740 0.044 0.000 2.501 109 C HN 0.821 nan 8.230 nan 0.000 0.598 110 P HA -0.127 nan 4.420 nan 0.000 0.217 110 P C 0.166 177.396 177.300 -0.117 0.000 1.148 110 P CA 1.134 64.043 63.100 -0.319 0.000 0.828 110 P CB -0.150 31.051 31.700 -0.832 0.000 0.783 111 N N -0.329 118.345 118.700 -0.042 0.000 2.406 111 N HA -0.021 4.719 4.740 -0.000 0.000 0.265 111 N C 0.988 176.645 175.510 0.246 0.000 1.203 111 N CA 0.335 53.480 53.050 0.159 0.000 0.945 111 N CB 0.023 38.668 38.487 0.263 0.000 1.165 111 N HN -0.028 nan 8.380 nan 0.000 0.485 112 S N 2.822 118.652 115.700 0.217 0.000 2.419 112 S HA -0.167 4.302 4.470 -0.000 0.000 0.235 112 S C 1.428 176.175 174.600 0.244 0.000 1.019 112 S CA 0.862 59.209 58.200 0.245 0.000 0.982 112 S CB -0.185 63.064 63.200 0.082 0.000 0.789 112 S HN 0.610 nan 8.310 nan 0.000 0.490 113 N N 0.642 119.427 118.700 0.141 0.000 2.461 113 N HA 0.103 4.842 4.740 -0.000 0.000 0.188 113 N C 0.282 175.815 175.510 0.039 0.000 1.134 113 N CA -0.108 52.994 53.050 0.087 0.000 0.878 113 N CB -0.390 38.137 38.487 0.066 0.000 0.972 113 N HN 0.540 nan 8.380 nan 0.000 0.456 114 C N 0.125 119.416 119.300 -0.015 0.000 2.657 114 C HA 0.049 4.509 4.460 -0.000 0.000 0.420 114 C C 2.242 177.121 174.990 -0.185 0.000 1.323 114 C CA -0.639 58.305 59.018 -0.122 0.000 1.894 114 C CB -0.861 26.732 27.740 -0.244 0.000 2.681 114 C HN 0.453 nan 8.230 nan 0.000 0.613 115 I N 4.274 124.743 120.570 -0.167 0.000 2.546 115 I HA -0.069 4.101 4.170 -0.000 0.000 0.255 115 I C 2.524 178.474 176.117 -0.279 0.000 1.163 115 I CA 2.144 63.334 61.300 -0.184 0.000 1.457 115 I CB -0.271 37.632 38.000 -0.162 0.000 1.092 115 I HN 0.912 nan 8.210 nan 0.000 0.434 116 S N -0.889 114.555 115.700 -0.426 0.000 2.420 116 S HA -0.309 4.161 4.470 -0.000 0.000 0.237 116 S C 1.988 176.472 174.600 -0.194 0.000 1.023 116 S CA 1.649 59.599 58.200 -0.416 0.000 0.991 116 S CB -1.275 61.703 63.200 -0.370 0.000 0.792 116 S HN 0.666 nan 8.310 nan 0.000 0.488 117 H N 1.396 120.412 119.070 -0.090 0.000 2.353 117 H HA 0.136 4.692 4.556 -0.000 0.000 0.300 117 H C 2.206 177.502 175.328 -0.054 0.000 1.090 117 H CA 1.067 57.083 56.048 -0.054 0.000 1.327 117 H CB -0.120 29.621 29.762 -0.034 0.000 1.383 117 H HN 0.622 nan 8.280 nan 0.000 0.508 118 A N 0.045 122.900 122.820 0.057 0.000 2.387 118 A HA 0.102 4.422 4.320 -0.000 0.000 0.234 118 A C 0.261 177.832 177.584 -0.023 0.000 1.253 118 A CA -0.029 52.016 52.037 0.014 0.000 0.894 118 A CB 0.521 19.527 19.000 0.010 0.000 0.963 118 A HN 0.138 nan 8.150 nan 0.000 0.508 119 E N 0.062 120.230 120.200 -0.054 0.000 2.339 119 E HA 0.342 4.692 4.350 -0.000 0.000 0.262 119 E C -2.579 173.983 176.600 -0.063 0.000 0.934 119 E CA -2.018 54.339 56.400 -0.072 0.000 0.802 119 E CB 1.097 30.724 29.700 -0.123 0.000 1.275 119 E HN -0.021 nan 8.360 nan 0.000 0.427 120 P HA 0.120 nan 4.420 nan 0.000 0.228 120 P C -0.199 177.082 177.300 -0.033 0.000 1.748 120 P CA 0.179 63.259 63.100 -0.032 0.000 0.909 120 P CB 0.030 31.717 31.700 -0.021 0.000 1.882 121 V N 0.248 120.129 119.914 -0.055 0.000 3.019 121 V HA 0.494 4.614 4.120 -0.000 0.000 0.317 121 V C -0.257 175.840 176.094 0.005 0.000 1.094 121 V CA -0.572 61.701 62.300 -0.045 0.000 1.000 121 V CB 2.428 34.128 31.823 -0.205 0.000 1.060 121 V HN 0.147 nan 8.190 nan 0.000 0.443 122 S N 2.370 118.109 115.700 0.065 0.000 2.473 122 S HA 0.459 4.929 4.470 -0.000 0.000 0.307 122 S C -0.319 174.362 174.600 0.135 0.000 1.094 122 S CA -0.527 57.720 58.200 0.079 0.000 1.070 122 S CB 1.531 64.773 63.200 0.070 0.000 1.019 122 S HN 0.893 nan 8.310 nan 0.000 0.480 123 S N 2.605 118.382 115.700 0.128 0.000 2.561 123 S HA 0.205 4.674 4.470 -0.000 0.000 0.294 123 S C 0.090 174.759 174.600 0.115 0.000 1.294 123 S CA -0.232 58.050 58.200 0.137 0.000 1.055 123 S CB 0.206 63.541 63.200 0.224 0.000 0.819 123 S HN 0.618 nan 8.310 nan 0.000 0.503 124 S N 1.401 117.098 115.700 -0.005 0.000 2.614 124 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 124 S C -1.282 173.267 174.600 -0.086 0.000 1.161 124 S CA -0.622 57.589 58.200 0.017 0.000 0.969 124 S CB 0.569 63.736 63.200 -0.055 0.000 1.059 124 S HN 0.525 nan 8.310 nan 0.000 0.482 125 F N 1.583 121.560 119.950 0.046 0.000 2.540 125 F HA 0.724 5.250 4.527 -0.000 0.000 0.317 125 F C 0.329 176.150 175.800 0.036 0.000 1.104 125 F CA -0.717 57.315 58.000 0.053 0.000 0.913 125 F CB 1.632 40.683 39.000 0.086 0.000 1.170 125 F HN 0.644 nan 8.300 nan 0.000 0.450 126 A N 2.510 125.451 122.820 0.202 0.000 2.309 126 A HA 0.733 5.052 4.320 -0.000 0.000 0.298 126 A C -0.951 176.708 177.584 0.125 0.000 1.165 126 A CA -0.575 51.530 52.037 0.114 0.000 0.821 126 A CB 0.639 19.675 19.000 0.060 0.000 1.102 126 A HN 0.535 nan 8.150 nan 0.000 0.500 127 V N 2.826 122.789 119.914 0.081 0.000 2.427 127 V HA 0.591 4.711 4.120 -0.000 0.000 0.286 127 V C 0.344 176.457 176.094 0.030 0.000 1.034 127 V CA -0.399 61.933 62.300 0.053 0.000 0.893 127 V CB 1.167 33.009 31.823 0.032 0.000 0.982 127 V HN 0.937 nan 8.190 nan 0.000 0.452 128 R N 3.287 123.800 120.500 0.023 0.000 2.514 128 R HA 0.343 4.683 4.340 -0.000 0.000 0.296 128 R C -0.447 175.850 176.300 -0.004 0.000 1.012 128 R CA -0.718 55.389 56.100 0.011 0.000 0.897 128 R CB 1.269 31.580 30.300 0.018 0.000 1.184 128 R HN 0.580 nan 8.270 nan 0.000 0.440 129 K N 3.742 124.132 120.400 -0.017 0.000 2.167 129 K HA 0.086 4.406 4.320 -0.000 0.000 0.275 129 K C -0.456 176.135 176.600 -0.016 0.000 1.103 129 K CA -0.262 56.006 56.287 -0.031 0.000 0.963 129 K CB 0.377 32.856 32.500 -0.035 0.000 1.243 129 K HN 0.269 nan 8.250 nan 0.000 0.407 130 R N 2.515 123.012 120.500 -0.005 0.000 2.870 130 R HA 0.150 4.490 4.340 -0.000 0.000 0.254 130 R C -0.408 175.895 176.300 0.005 0.000 1.392 130 R CA -0.568 55.535 56.100 0.005 0.000 1.322 130 R CB -0.616 29.693 30.300 0.015 0.000 1.205 130 R HN 0.593 nan 8.270 nan 0.000 0.597 131 A N 3.334 126.152 122.820 -0.003 0.000 1.646 131 A HA -0.256 4.064 4.320 -0.000 0.000 0.243 131 A C 0.592 178.178 177.584 0.004 0.000 1.137 131 A CA 1.893 53.928 52.037 -0.003 0.000 0.841 131 A CB -1.064 17.935 19.000 -0.002 0.000 1.098 131 A HN 1.044 nan 8.150 nan 0.000 0.302 132 N N -1.708 116.996 118.700 0.006 0.000 2.469 132 N HA -0.105 4.635 4.740 -0.000 0.000 0.280 132 N C -0.476 175.053 175.510 0.032 0.000 1.478 132 N CA 0.516 53.578 53.050 0.019 0.000 2.871 132 N CB -0.024 38.479 38.487 0.027 0.000 1.757 132 N HN 0.767 nan 8.380 nan 0.000 1.157 133 D N 0.835 121.260 120.400 0.040 0.000 2.732 133 D HA 0.479 5.119 4.640 -0.000 0.000 0.292 133 D C -0.940 175.349 176.300 -0.020 0.000 1.135 133 D CA -0.350 53.694 54.000 0.074 0.000 1.071 133 D CB 1.134 42.058 40.800 0.207 0.000 1.457 133 D HN 0.103 nan 8.370 nan 0.000 0.547 134 I N 0.379 120.904 120.570 -0.075 0.000 2.378 134 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 134 I C -0.158 176.022 176.117 0.104 0.000 0.992 134 I CA -0.684 60.569 61.300 -0.078 0.000 1.154 134 I CB 1.675 39.492 38.000 -0.305 0.000 1.315 134 I HN 0.578 nan 8.210 nan 0.000 0.448 135 A N 7.739 130.604 122.820 0.075 0.000 2.301 135 A HA 0.839 5.159 4.320 -0.000 0.000 0.312 135 A C -0.743 176.902 177.584 0.102 0.000 1.182 135 A CA -0.422 51.674 52.037 0.099 0.000 0.826 135 A CB 0.484 19.522 19.000 0.064 0.000 1.134 135 A HN 0.684 nan 8.150 nan 0.000 0.501 136 L N 2.580 123.890 121.223 0.145 0.000 2.325 136 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 136 L C 0.190 177.283 176.870 0.371 0.000 1.004 136 L CA -0.515 54.443 54.840 0.196 0.000 0.823 136 L CB 1.653 43.720 42.059 0.012 0.000 1.236 136 L HN 0.660 nan 8.230 nan 0.000 0.415 137 K N 2.656 123.261 120.400 0.342 0.000 2.213 137 K HA 0.314 4.634 4.320 -0.000 0.000 0.270 137 K C -0.883 175.872 176.600 0.259 0.000 1.002 137 K CA -0.465 55.979 56.287 0.262 0.000 0.868 137 K CB 1.746 34.305 32.500 0.098 0.000 1.093 137 K HN 0.709 nan 8.250 nan 0.000 0.454 138 C N 4.962 124.341 119.300 0.133 0.000 2.593 138 C HA 0.138 4.598 4.460 -0.000 0.000 0.409 138 C C 1.940 176.794 174.990 -0.227 0.000 1.304 138 C CA -0.197 58.627 59.018 -0.323 0.000 2.007 138 C CB -0.064 27.546 27.740 -0.217 0.000 2.614 138 C HN 1.065 nan 8.230 nan 0.000 0.585 139 K N 2.926 123.109 120.400 -0.362 0.000 2.103 139 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 139 K C 0.865 177.190 176.600 -0.459 0.000 1.048 139 K CA 2.175 58.212 56.287 -0.417 0.000 0.930 139 K CB -0.128 32.015 32.500 -0.595 0.000 0.716 139 K HN 0.892 nan 8.250 nan 0.000 0.444 140 Y N -0.042 120.171 120.300 -0.144 0.000 2.190 140 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 140 Y C 2.724 178.578 175.900 -0.076 0.000 1.115 140 Y CA 1.098 59.134 58.100 -0.107 0.000 1.107 140 Y CB -0.670 37.712 38.460 -0.131 0.000 1.033 140 Y HN 0.342 nan 8.280 nan 0.000 0.502 141 C N -0.621 118.739 119.300 0.099 0.000 2.563 141 C HA 0.220 4.680 4.460 -0.000 0.000 0.268 141 C C 0.913 175.920 174.990 0.028 0.000 1.365 141 C CA 0.110 59.167 59.018 0.065 0.000 1.754 141 C CB -0.984 26.808 27.740 0.086 0.000 1.932 141 C HN 0.675 nan 8.230 nan 0.000 0.536 142 E N -0.033 120.166 120.200 -0.001 0.000 3.070 142 E HA -0.196 4.154 4.350 -0.000 0.000 0.285 142 E C -0.393 176.186 176.600 -0.035 0.000 0.972 142 E CA 0.655 57.040 56.400 -0.024 0.000 0.915 142 E CB -1.239 28.443 29.700 -0.031 0.000 1.466 142 E HN 0.771 nan 8.360 nan 0.000 0.432 143 K N 1.010 121.399 120.400 -0.018 0.000 2.172 143 K HA 0.323 4.643 4.320 -0.000 0.000 0.276 143 K C -0.071 176.349 176.600 -0.300 0.000 1.013 143 K CA -0.309 55.859 56.287 -0.197 0.000 0.913 143 K CB 1.277 33.651 32.500 -0.209 0.000 1.055 143 K HN 0.065 nan 8.250 nan 0.000 0.461 144 E N 3.244 123.167 120.200 -0.463 0.000 2.146 144 E HA 0.283 4.633 4.350 -0.000 0.000 0.282 144 E C -1.345 174.943 176.600 -0.520 0.000 0.989 144 E CA -0.469 55.751 56.400 -0.301 0.000 0.799 144 E CB 0.548 30.157 29.700 -0.152 0.000 1.088 144 E HN 0.262 nan 8.360 nan 0.000 0.397 145 F N 1.272 121.276 119.950 0.091 0.000 2.599 145 F HA 0.258 4.785 4.527 -0.000 0.000 0.311 145 F C 0.416 176.231 175.800 0.025 0.000 1.076 145 F CA -1.086 56.946 58.000 0.053 0.000 0.937 145 F CB 1.736 40.768 39.000 0.053 0.000 1.282 145 F HN 0.256 nan 8.300 nan 0.000 0.460 146 S N 1.147 116.968 115.700 0.201 0.000 2.560 146 S HA 0.007 4.477 4.470 -0.000 0.000 0.284 146 S C 1.421 176.033 174.600 0.020 0.000 1.327 146 S CA -0.370 57.884 58.200 0.090 0.000 1.055 146 S CB 0.246 63.454 63.200 0.014 0.000 0.868 146 S HN 0.807 nan 8.310 nan 0.000 0.506 147 H N 4.074 123.140 119.070 -0.007 0.000 2.456 147 H HA -0.076 4.480 4.556 -0.000 0.000 0.296 147 H C 1.430 176.717 175.328 -0.068 0.000 1.079 147 H CA 1.989 57.998 56.048 -0.064 0.000 1.322 147 H CB -0.935 28.775 29.762 -0.087 0.000 1.388 147 H HN 0.754 nan 8.280 nan 0.000 0.538 148 N N 0.423 118.656 118.700 -0.778 0.000 2.142 148 N HA -0.086 4.653 4.740 -0.000 0.000 0.186 148 N C 1.994 177.377 175.510 -0.213 0.000 1.023 148 N CA 1.288 54.059 53.050 -0.465 0.000 0.852 148 N CB 0.175 38.430 38.487 -0.388 0.000 0.998 148 N HN 0.062 nan 8.380 nan 0.000 0.424 149 V N 0.494 120.322 119.914 -0.142 0.000 2.626 149 V HA -0.135 3.985 4.120 -0.000 0.000 0.252 149 V C 1.964 177.981 176.094 -0.128 0.000 1.067 149 V CA 1.148 63.397 62.300 -0.085 0.000 1.081 149 V CB -0.225 31.597 31.823 -0.002 0.000 0.686 149 V HN 0.175 nan 8.190 nan 0.000 0.468 150 V N -0.696 119.126 119.914 -0.153 0.000 2.535 150 V HA -0.079 4.041 4.120 -0.000 0.000 0.246 150 V C 2.155 178.167 176.094 -0.137 0.000 1.045 150 V CA 1.182 63.361 62.300 -0.202 0.000 1.058 150 V CB -0.390 31.249 31.823 -0.308 0.000 0.689 150 V HN 0.416 nan 8.190 nan 0.000 0.461 151 L N -0.067 121.092 121.223 -0.108 0.000 2.362 151 L HA -0.077 4.263 4.340 -0.000 0.000 0.219 151 L C 2.409 179.271 176.870 -0.014 0.000 1.134 151 L CA 1.048 55.865 54.840 -0.038 0.000 0.807 151 L CB -0.519 41.519 42.059 -0.035 0.000 0.927 151 L HN 0.400 nan 8.230 nan 0.000 0.447 152 A N -0.396 122.400 122.820 -0.040 0.000 1.908 152 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 152 A C 0.715 178.278 177.584 -0.035 0.000 1.378 152 A CA 1.045 53.067 52.037 -0.026 0.000 0.613 152 A CB 0.004 18.985 19.000 -0.033 0.000 1.053 152 A HN 0.468 nan 8.150 nan 0.000 0.484 153 N N 0.000 118.666 118.700 -0.056 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 153 N CB 0.000 38.457 38.487 -0.049 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667