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 1yox_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASHELDYRIL GESXQTVEIE LDPGETVIAE AGAXNYXTGD IRFTARXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXTHFTNE GQGKQHVAFA APYPGSVVAV DATA SEQUENCE DLDDVGGRLF CQKDSFLCAA YGTRVGIAFT KRLGXXXXXX XXFILQKLEG DATA SEQUENCE DGLVFVHAGG TLIRRQLNGE TLRVDTGCLV AFTDGIDYDV QLAGGXXXXX DATA SEQUENCE XGGEGLLLTT LKGSGTVWLQ SLPFSRLAGR IYDATF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.630 177.584 0.077 0.000 1.274 2 A CA 0.000 52.062 52.037 0.042 0.000 0.836 2 A CB 0.000 19.032 19.000 0.052 0.000 0.831 3 S N 0.911 116.649 115.700 0.063 0.000 2.652 3 S HA 0.454 4.924 4.470 0.000 0.000 0.270 3 S C 0.154 174.895 174.600 0.235 0.000 1.243 3 S CA -0.408 57.847 58.200 0.091 0.000 0.999 3 S CB 0.179 63.387 63.200 0.013 0.000 0.973 3 S HN 0.683 nan 8.310 nan 0.000 0.544 4 H N 0.882 120.018 119.070 0.111 0.000 2.871 4 H HA 0.039 4.595 4.556 -0.000 0.000 0.355 4 H C -0.035 175.344 175.328 0.086 0.000 1.092 4 H CA 0.146 56.257 56.048 0.104 0.000 1.420 4 H CB 0.418 30.255 29.762 0.126 0.000 1.400 4 H HN 0.551 nan 8.280 nan 0.000 0.604 5 E N 3.234 123.545 120.200 0.185 0.000 1.963 5 E HA 0.147 4.497 4.350 0.000 0.000 0.274 5 E C -0.432 176.261 176.600 0.154 0.000 1.061 5 E CA -0.379 56.105 56.400 0.140 0.000 0.847 5 E CB 0.462 30.217 29.700 0.092 0.000 1.083 5 E HN 0.243 nan 8.360 nan 0.000 0.402 6 L N 2.584 123.924 121.223 0.195 0.000 2.395 6 L HA 0.301 4.641 4.340 0.000 0.000 0.269 6 L C 0.471 177.492 176.870 0.252 0.000 1.133 6 L CA -0.507 54.465 54.840 0.220 0.000 0.812 6 L CB 0.486 42.701 42.059 0.260 0.000 1.125 6 L HN 0.339 nan 8.230 nan 0.000 0.452 7 D N 0.197 120.722 120.400 0.208 0.000 2.326 7 D HA 0.585 5.225 4.640 0.000 0.000 0.251 7 D C -0.977 175.491 176.300 0.281 0.000 1.023 7 D CA 0.045 54.157 54.000 0.186 0.000 0.966 7 D CB 2.102 42.948 40.800 0.078 0.000 1.156 7 D HN 0.451 nan 8.370 nan 0.000 0.494 8 Y N -2.527 117.834 120.300 0.100 0.000 2.677 8 Y HA 0.554 5.104 4.550 -0.000 0.000 0.334 8 Y C -1.334 174.596 175.900 0.050 0.000 1.196 8 Y CA -1.395 56.734 58.100 0.048 0.000 1.059 8 Y CB 1.241 39.704 38.460 0.005 0.000 1.315 8 Y HN 0.316 nan 8.280 nan 0.000 0.455 9 R N 1.907 122.485 120.500 0.131 0.000 2.686 9 R HA 0.772 5.112 4.340 0.000 0.000 0.283 9 R C -1.887 174.528 176.300 0.191 0.000 0.978 9 R CA -0.898 55.258 56.100 0.093 0.000 0.897 9 R CB 2.381 32.681 30.300 0.001 0.000 1.192 9 R HN 0.787 nan 8.270 nan 0.000 0.457 10 I N 4.015 124.712 120.570 0.212 0.000 2.325 10 I HA 0.219 4.389 4.170 0.000 0.000 0.291 10 I C -0.223 175.941 176.117 0.077 0.000 1.019 10 I CA -0.708 60.680 61.300 0.146 0.000 1.302 10 I CB 1.119 39.226 38.000 0.180 0.000 1.401 10 I HN 0.380 nan 8.210 nan 0.000 0.485 11 L N 6.347 127.599 121.223 0.048 0.000 2.325 11 L HA 0.830 5.170 4.340 0.000 0.000 0.279 11 L C 0.648 177.536 176.870 0.031 0.000 1.054 11 L CA -0.406 54.454 54.840 0.035 0.000 0.804 11 L CB 1.332 43.413 42.059 0.036 0.000 1.200 11 L HN 0.848 nan 8.230 nan 0.000 0.436 12 G N 1.824 110.640 108.800 0.025 0.000 2.655 12 G HA2 -0.106 3.854 3.960 0.000 0.000 0.680 12 G HA3 -0.106 3.854 3.960 0.000 0.000 0.680 12 G C -0.151 174.763 174.900 0.023 0.000 1.302 12 G CA -0.374 44.739 45.100 0.022 0.000 0.872 12 G HN 0.544 nan 8.290 nan 0.000 0.540 13 E N -0.202 120.010 120.200 0.021 0.000 2.184 13 E HA 0.305 4.655 4.350 0.000 0.000 0.194 13 E C 1.612 178.224 176.600 0.020 0.000 0.978 13 E CA 0.844 57.256 56.400 0.021 0.000 0.998 13 E CB -0.721 28.990 29.700 0.018 0.000 1.240 13 E HN 0.496 nan 8.360 nan 0.000 0.492 17 T N 0.463 115.022 114.554 0.009 0.000 2.952 17 T HA 0.427 4.777 4.350 0.000 0.000 0.305 17 T C -1.475 173.200 174.700 -0.042 0.000 1.064 17 T CA -0.543 61.542 62.100 -0.026 0.000 1.008 17 T CB 1.989 70.838 68.868 -0.031 0.000 1.078 17 T HN 0.335 nan 8.240 nan 0.000 0.459 18 V N 2.799 122.653 119.914 -0.099 0.000 2.406 18 V HA 0.403 4.523 4.120 0.000 0.000 0.272 18 V C 0.090 176.065 176.094 -0.198 0.000 1.043 18 V CA -0.438 61.766 62.300 -0.161 0.000 0.915 18 V CB 1.005 32.596 31.823 -0.387 0.000 0.988 18 V HN 0.912 nan 8.190 nan 0.000 0.466 19 E N 6.980 127.101 120.200 -0.132 0.000 2.130 19 E HA 0.312 4.662 4.350 0.000 0.000 0.284 19 E C -0.782 175.779 176.600 -0.065 0.000 1.018 19 E CA -0.684 55.625 56.400 -0.151 0.000 0.817 19 E CB 0.874 30.546 29.700 -0.046 0.000 1.078 19 E HN 0.581 nan 8.360 nan 0.000 0.396 20 I N 3.821 124.329 120.570 -0.103 0.000 2.396 20 I HA 0.174 4.344 4.170 0.000 0.000 0.292 20 I C 0.340 176.501 176.117 0.074 0.000 0.999 20 I CA -0.158 61.133 61.300 -0.015 0.000 1.310 20 I CB 1.332 39.322 38.000 -0.017 0.000 1.404 20 I HN 0.669 nan 8.210 nan 0.000 0.496 21 E N 6.903 127.172 120.200 0.115 0.000 2.151 21 E HA 0.536 4.886 4.350 0.000 0.000 0.275 21 E C -1.641 174.959 176.600 0.000 0.000 0.936 21 E CA -0.586 55.841 56.400 0.045 0.000 0.777 21 E CB 1.310 31.090 29.700 0.133 0.000 1.108 21 E HN 0.473 nan 8.360 nan 0.000 0.401 22 L N 4.182 125.358 121.223 -0.078 0.000 2.333 22 L HA 0.407 4.747 4.340 0.000 0.000 0.280 22 L C -0.275 176.567 176.870 -0.046 0.000 1.004 22 L CA -1.069 53.763 54.840 -0.013 0.000 0.820 22 L CB 1.657 43.732 42.059 0.028 0.000 1.247 22 L HN 0.511 nan 8.230 nan 0.000 0.416 23 D N 3.283 123.673 120.400 -0.016 0.000 2.354 23 D HA 0.256 4.896 4.640 0.000 0.000 0.247 23 D C -2.328 173.956 176.300 -0.026 0.000 1.138 23 D CA -1.478 52.505 54.000 -0.028 0.000 0.958 23 D CB 0.722 41.510 40.800 -0.020 0.000 1.144 23 D HN 0.169 nan 8.370 nan 0.000 0.458 24 P HA 0.045 nan 4.420 nan 0.000 0.260 24 P C 0.723 178.001 177.300 -0.036 0.000 1.172 24 P CA 1.048 64.133 63.100 -0.025 0.000 0.760 24 P CB 0.302 31.987 31.700 -0.024 0.000 0.773 25 G N 1.857 110.643 108.800 -0.023 0.000 2.184 25 G HA2 -0.255 3.705 3.960 0.000 0.000 0.264 25 G HA3 -0.255 3.705 3.960 0.000 0.000 0.264 25 G C 0.049 174.928 174.900 -0.034 0.000 0.975 25 G CA -0.203 44.877 45.100 -0.033 0.000 0.642 25 G HN 0.550 nan 8.290 nan 0.000 0.536 26 E N 0.283 120.486 120.200 0.005 0.000 2.319 26 E HA 0.570 4.920 4.350 0.000 0.000 0.268 26 E C -0.279 176.474 176.600 0.254 0.000 1.050 26 E CA 0.062 56.550 56.400 0.146 0.000 0.878 26 E CB 1.041 30.809 29.700 0.113 0.000 1.066 26 E HN 0.124 nan 8.360 nan 0.000 0.406 27 T N 1.175 115.981 114.554 0.419 0.000 2.886 27 T HA 0.373 4.723 4.350 0.000 0.000 0.292 27 T C -1.273 173.488 174.700 0.103 0.000 1.012 27 T CA -0.564 61.613 62.100 0.128 0.000 0.982 27 T CB 1.715 70.483 68.868 -0.166 0.000 1.018 27 T HN 0.208 nan 8.240 nan 0.000 0.451 28 V N 3.831 123.833 119.914 0.147 0.000 2.680 28 V HA 0.733 4.853 4.120 0.000 0.000 0.309 28 V C -1.292 174.866 176.094 0.107 0.000 1.052 28 V CA -0.925 61.440 62.300 0.108 0.000 0.908 28 V CB 1.694 33.596 31.823 0.132 0.000 1.001 28 V HN 0.817 nan 8.190 nan 0.000 0.431 29 I N 5.681 126.241 120.570 -0.018 0.000 2.336 29 I HA 0.837 5.007 4.170 0.000 0.000 0.292 29 I C 0.218 176.316 176.117 -0.033 0.000 0.991 29 I CA 0.434 61.727 61.300 -0.012 0.000 1.227 29 I CB 1.462 39.410 38.000 -0.086 0.000 1.366 29 I HN 0.911 nan 8.210 nan 0.000 0.466 30 A N 5.918 128.763 122.820 0.041 0.000 2.606 30 A HA 0.659 4.979 4.320 0.000 0.000 0.293 30 A C -0.917 176.742 177.584 0.125 0.000 1.082 30 A CA -0.823 51.165 52.037 -0.082 0.000 0.685 30 A CB 1.171 19.703 19.000 -0.780 0.000 1.284 30 A HN 0.574 nan 8.150 nan 0.000 0.408 31 E N 1.441 121.707 120.200 0.111 0.000 2.415 31 E HA 0.416 4.766 4.350 0.000 0.000 0.262 31 E C 0.447 177.119 176.600 0.120 0.000 1.038 31 E CA 0.270 56.728 56.400 0.097 0.000 0.921 31 E CB 0.624 30.364 29.700 0.066 0.000 0.950 31 E HN 1.058 nan 8.360 nan 0.000 0.438 32 A N 1.576 124.458 122.820 0.104 0.000 2.483 32 A HA 0.417 4.737 4.320 0.000 0.000 0.238 32 A C 1.384 179.010 177.584 0.069 0.000 1.070 32 A CA 0.679 52.776 52.037 0.099 0.000 0.770 32 A CB -0.525 18.508 19.000 0.056 0.000 1.008 32 A HN 1.282 nan 8.150 nan 0.000 0.497 33 G N -0.168 108.669 108.800 0.061 0.000 2.241 33 G HA2 0.113 4.073 3.960 0.000 0.000 0.244 33 G HA3 0.113 4.073 3.960 0.000 0.000 0.244 33 G C 0.754 175.667 174.900 0.022 0.000 0.998 33 G CA 0.762 45.880 45.100 0.031 0.000 0.621 33 G HN 2.153 nan 8.290 nan 0.000 0.519 40 G N -0.078 108.767 108.800 0.074 0.000 2.475 40 G HA2 -0.100 3.860 3.960 0.000 0.000 0.220 40 G HA3 -0.100 3.860 3.960 0.000 0.000 0.220 40 G C 0.672 175.604 174.900 0.053 0.000 1.125 40 G CA 1.241 46.376 45.100 0.058 0.000 0.755 40 G HN 0.793 nan 8.290 nan 0.000 0.565 41 D N -0.281 120.148 120.400 0.048 0.000 2.369 41 D HA 0.131 4.771 4.640 0.000 0.000 0.211 41 D C 0.851 177.185 176.300 0.056 0.000 1.077 41 D CA -0.421 53.602 54.000 0.039 0.000 0.842 41 D CB 0.388 41.200 40.800 0.020 0.000 0.947 41 D HN 0.103 nan 8.370 nan 0.000 0.509 42 I N 2.038 122.660 120.570 0.087 0.000 2.683 42 I HA 0.037 4.207 4.170 0.000 0.000 0.286 42 I C 0.900 177.120 176.117 0.171 0.000 1.175 42 I CA 0.329 61.717 61.300 0.147 0.000 1.429 42 I CB -0.042 38.067 38.000 0.181 0.000 1.371 42 I HN -0.210 nan 8.210 nan 0.000 0.569 43 R N 6.119 126.721 120.500 0.170 0.000 2.888 43 R HA 0.706 5.046 4.340 0.000 0.000 0.266 43 R C -0.902 175.502 176.300 0.173 0.000 1.020 43 R CA -0.747 55.408 56.100 0.091 0.000 0.963 43 R CB 2.375 32.659 30.300 -0.026 0.000 1.197 43 R HN 0.529 nan 8.270 nan 0.000 0.481 44 F N -1.906 118.001 119.950 -0.072 0.000 2.631 44 F HA 0.721 5.248 4.527 0.000 0.000 0.308 44 F C -0.585 175.089 175.800 -0.211 0.000 1.097 44 F CA -0.929 56.919 58.000 -0.255 0.000 0.952 44 F CB 1.974 40.574 39.000 -0.668 0.000 1.307 44 F HN 0.484 nan 8.300 nan 0.000 0.450 45 T N -0.098 114.431 114.554 -0.042 0.000 2.906 45 T HA 0.853 5.203 4.350 0.000 0.000 0.295 45 T C -0.136 174.530 174.700 -0.056 0.000 1.061 45 T CA -0.477 61.581 62.100 -0.069 0.000 1.000 45 T CB 1.407 70.207 68.868 -0.112 0.000 1.103 45 T HN 1.312 nan 8.240 nan 0.000 0.486 46 A N 1.877 124.671 122.820 -0.043 0.000 2.364 46 A HA 0.570 4.890 4.320 0.000 0.000 0.258 46 A C 0.954 178.450 177.584 -0.147 0.000 1.131 46 A CA -0.186 51.817 52.037 -0.057 0.000 0.800 46 A CB -0.338 18.646 19.000 -0.026 0.000 1.086 46 A HN 1.187 nan 8.150 nan 0.000 0.508 77 H N 2.876 121.876 119.070 -0.116 0.000 2.552 77 H HA 0.623 5.179 4.556 0.000 0.000 0.311 77 H C -0.676 174.594 175.328 -0.097 0.000 1.071 77 H CA -0.918 55.130 56.048 0.000 0.000 1.307 77 H CB 0.279 30.051 29.762 0.016 0.000 1.416 77 H HN 0.450 nan 8.280 nan 0.000 0.464 78 F N 1.602 121.697 119.950 0.242 0.000 2.411 78 F HA 0.404 4.931 4.527 0.000 0.000 0.352 78 F C 0.512 176.406 175.800 0.156 0.000 1.123 78 F CA -0.428 57.715 58.000 0.238 0.000 1.044 78 F CB 1.558 40.709 39.000 0.252 0.000 1.135 78 F HN 0.285 nan 8.300 nan 0.000 0.461 79 T N 2.434 117.148 114.554 0.267 0.000 2.861 79 T HA 0.197 4.547 4.350 0.000 0.000 0.287 79 T C -0.541 174.233 174.700 0.123 0.000 1.003 79 T CA -0.971 61.220 62.100 0.153 0.000 0.977 79 T CB 1.348 70.262 68.868 0.076 0.000 0.996 79 T HN 0.578 nan 8.240 nan 0.000 0.448 80 N N 2.264 121.015 118.700 0.085 0.000 2.402 80 N HA 0.017 4.757 4.740 0.000 0.000 0.259 80 N C 0.547 176.073 175.510 0.026 0.000 1.167 80 N CA -0.243 52.834 53.050 0.045 0.000 0.949 80 N CB 0.390 38.886 38.487 0.014 0.000 1.212 80 N HN 0.389 nan 8.380 nan 0.000 0.493 81 E N 2.491 122.706 120.200 0.025 0.000 2.444 81 E HA 0.150 4.500 4.350 0.000 0.000 0.191 81 E C 0.566 177.167 176.600 0.002 0.000 1.041 81 E CA -0.104 56.301 56.400 0.009 0.000 0.883 81 E CB 0.901 30.603 29.700 0.004 0.000 1.024 81 E HN 0.787 nan 8.360 nan 0.000 0.470 82 G N 0.567 109.368 108.800 0.003 0.000 3.265 82 G HA2 0.269 4.229 3.960 0.000 0.000 0.171 82 G HA3 0.269 4.229 3.960 0.000 0.000 0.171 82 G C -0.886 174.011 174.900 -0.005 0.000 1.110 82 G CA -0.473 44.627 45.100 -0.001 0.000 0.855 82 G HN 0.091 nan 8.290 nan 0.000 0.658 83 Q N -0.350 119.447 119.800 -0.005 0.000 2.342 83 Q HA 0.561 4.901 4.340 0.000 0.000 0.267 83 Q C 0.337 176.330 176.000 -0.011 0.000 1.038 83 Q CA -0.220 55.579 55.803 -0.007 0.000 0.832 83 Q CB 2.059 30.795 28.738 -0.003 0.000 1.323 83 Q HN 1.938 nan 8.270 nan 0.000 0.448 84 G N 2.287 111.079 108.800 -0.014 0.000 2.645 84 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 84 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 84 G C -0.970 173.906 174.900 -0.040 0.000 1.322 84 G CA -0.279 44.811 45.100 -0.016 0.000 0.898 84 G HN 0.710 nan 8.290 nan 0.000 0.573 85 K N 1.121 121.492 120.400 -0.048 0.000 2.339 85 K HA 0.370 4.690 4.320 0.000 0.000 0.286 85 K C 0.304 176.751 176.600 -0.256 0.000 1.050 85 K CA 0.065 56.274 56.287 -0.130 0.000 0.956 85 K CB 0.666 33.133 32.500 -0.055 0.000 0.990 85 K HN 0.420 nan 8.250 nan 0.000 0.475 86 Q N 2.009 121.583 119.800 -0.376 0.000 2.399 86 Q HA 0.384 4.724 4.340 0.000 0.000 0.276 86 Q C -0.655 174.971 176.000 -0.624 0.000 1.098 86 Q CA -0.689 54.885 55.803 -0.382 0.000 0.827 86 Q CB 2.312 30.980 28.738 -0.116 0.000 1.386 86 Q HN 0.609 nan 8.270 nan 0.000 0.443 87 H N -0.060 119.022 119.070 0.019 0.000 2.679 87 H HA 0.566 5.122 4.556 0.000 0.000 0.360 87 H C -0.714 174.544 175.328 -0.118 0.000 1.105 87 H CA -0.593 55.441 56.048 -0.024 0.000 1.196 87 H CB 1.932 31.712 29.762 0.030 0.000 1.636 87 H HN 0.248 nan 8.280 nan 0.000 0.531 88 V N 0.612 120.413 119.914 -0.187 0.000 2.540 88 V HA 0.727 4.847 4.120 0.000 0.000 0.302 88 V C 0.270 175.816 176.094 -0.914 0.000 1.035 88 V CA -1.056 60.900 62.300 -0.574 0.000 0.873 88 V CB 1.443 32.829 31.823 -0.728 0.000 0.992 88 V HN 0.924 nan 8.190 nan 0.000 0.428 89 A N 3.932 125.968 122.820 -1.306 0.000 2.324 89 A HA 0.954 5.274 4.320 0.000 0.000 0.330 89 A C -1.110 175.732 177.584 -1.238 0.000 1.165 89 A CA -0.387 50.929 52.037 -1.201 0.000 0.813 89 A CB 0.739 18.880 19.000 -1.433 0.000 1.197 89 A HN 0.713 nan 8.150 nan 0.000 0.484 90 F N 0.660 120.340 119.950 -0.449 0.000 2.556 90 F HA 0.693 5.220 4.527 -0.000 0.000 0.314 90 F C 0.448 176.079 175.800 -0.281 0.000 1.106 90 F CA -0.298 57.479 58.000 -0.372 0.000 0.911 90 F CB 2.553 41.319 39.000 -0.390 0.000 1.190 90 F HN 0.773 nan 8.300 nan 0.000 0.448 91 A N 1.429 124.218 122.820 -0.053 0.000 2.498 91 A HA 0.903 5.223 4.320 0.000 0.000 0.298 91 A C -1.013 176.456 177.584 -0.192 0.000 1.075 91 A CA -0.738 51.233 52.037 -0.111 0.000 0.714 91 A CB 1.154 20.096 19.000 -0.095 0.000 1.299 91 A HN 0.992 nan 8.150 nan 0.000 0.407 92 A N 1.434 124.020 122.820 -0.390 0.000 2.332 92 A HA 0.646 4.966 4.320 0.000 0.000 0.258 92 A C -1.756 175.570 177.584 -0.430 0.000 1.087 92 A CA -1.157 50.516 52.037 -0.608 0.000 0.802 92 A CB -0.279 17.836 19.000 -1.475 0.000 1.042 92 A HN 0.567 nan 8.150 nan 0.000 0.489 93 P HA 0.174 nan 4.420 nan 0.000 0.255 93 P C -1.110 176.321 177.300 0.219 0.000 1.427 93 P CA 0.612 63.698 63.100 -0.022 0.000 0.863 93 P CB -0.764 30.910 31.700 -0.044 0.000 1.444 94 Y N -2.959 117.302 120.300 -0.066 0.000 2.609 94 Y HA 0.707 5.257 4.550 -0.000 0.000 0.336 94 Y C -2.998 173.002 175.900 0.168 0.000 1.129 94 Y CA -3.436 54.746 58.100 0.136 0.000 1.040 94 Y CB 0.184 38.851 38.460 0.345 0.000 1.310 94 Y HN -0.329 nan 8.280 nan 0.000 0.460 95 P HA 0.477 nan 4.420 nan 0.000 0.276 95 P C -0.099 177.318 177.300 0.195 0.000 1.235 95 P CA 0.529 63.739 63.100 0.183 0.000 0.772 95 P CB 1.396 33.191 31.700 0.158 0.000 0.871 96 G N 1.353 110.227 108.800 0.123 0.000 2.341 96 G HA2 0.460 4.420 3.960 0.000 0.000 0.299 96 G HA3 0.460 4.420 3.960 0.000 0.000 0.299 96 G C -1.244 173.528 174.900 -0.213 0.000 1.274 96 G CA -0.393 44.624 45.100 -0.139 0.000 0.853 96 G HN 0.625 nan 8.290 nan 0.000 0.493 97 S N -1.473 114.030 115.700 -0.329 0.000 2.681 97 S HA 0.806 5.276 4.470 0.000 0.000 0.299 97 S C -0.472 174.000 174.600 -0.213 0.000 1.113 97 S CA -0.709 57.385 58.200 -0.176 0.000 1.013 97 S CB 1.861 65.015 63.200 -0.076 0.000 1.076 97 S HN 1.068 nan 8.310 nan 0.000 0.534 98 V N 1.552 121.430 119.914 -0.060 0.000 2.472 98 V HA 0.532 4.652 4.120 0.000 0.000 0.290 98 V C -0.562 175.533 176.094 0.003 0.000 1.037 98 V CA -0.631 61.660 62.300 -0.014 0.000 0.908 98 V CB 1.452 33.294 31.823 0.033 0.000 0.985 98 V HN 0.800 nan 8.190 nan 0.000 0.454 99 V N 3.717 123.612 119.914 -0.032 0.000 2.444 99 V HA 0.662 4.782 4.120 0.000 0.000 0.294 99 V C 0.363 176.349 176.094 -0.181 0.000 1.022 99 V CA -0.742 61.526 62.300 -0.054 0.000 0.850 99 V CB 1.593 33.378 31.823 -0.064 0.000 0.992 99 V HN 0.979 nan 8.190 nan 0.000 0.426 100 A N 5.004 127.700 122.820 -0.207 0.000 2.362 100 A HA 0.707 5.027 4.320 0.000 0.000 0.276 100 A C -0.375 176.929 177.584 -0.466 0.000 1.153 100 A CA -0.244 51.423 52.037 -0.617 0.000 0.813 100 A CB 0.521 19.154 19.000 -0.611 0.000 1.081 100 A HN 0.759 nan 8.150 nan 0.000 0.507 101 V N 3.666 123.214 119.914 -0.610 0.000 2.444 101 V HA 0.239 4.359 4.120 0.000 0.000 0.294 101 V C -0.522 175.362 176.094 -0.349 0.000 1.022 101 V CA -0.794 61.273 62.300 -0.388 0.000 0.850 101 V CB 1.712 33.251 31.823 -0.474 0.000 0.992 101 V HN 0.942 nan 8.190 nan 0.000 0.426 102 D N 3.963 124.251 120.400 -0.187 0.000 2.316 102 D HA 0.184 4.824 4.640 0.000 0.000 0.245 102 D C 0.789 177.031 176.300 -0.098 0.000 1.171 102 D CA -0.355 53.568 54.000 -0.129 0.000 0.856 102 D CB 1.741 42.514 40.800 -0.044 0.000 1.090 102 D HN 0.250 nan 8.370 nan 0.000 0.476 103 L N 3.880 125.035 121.223 -0.114 0.000 2.127 103 L HA -0.141 4.199 4.340 0.000 0.000 0.211 103 L C 1.726 178.566 176.870 -0.050 0.000 1.089 103 L CA 1.363 56.146 54.840 -0.096 0.000 0.757 103 L CB -0.585 41.407 42.059 -0.112 0.000 0.899 103 L HN 0.482 nan 8.230 nan 0.000 0.434 104 D N -0.258 120.122 120.400 -0.033 0.000 2.182 104 D HA -0.181 4.459 4.640 0.000 0.000 0.201 104 D C 1.483 177.785 176.300 0.005 0.000 0.986 104 D CA 1.124 55.118 54.000 -0.010 0.000 0.847 104 D CB -0.072 40.727 40.800 -0.002 0.000 0.942 104 D HN 0.354 nan 8.370 nan 0.000 0.467 105 D N -0.249 120.157 120.400 0.011 0.000 2.371 105 D HA -0.072 4.568 4.640 0.000 0.000 0.221 105 D C 1.372 177.702 176.300 0.050 0.000 0.986 105 D CA 0.366 54.386 54.000 0.034 0.000 0.899 105 D CB 0.385 41.215 40.800 0.050 0.000 0.902 105 D HN 0.233 nan 8.370 nan 0.000 0.530 106 V N -4.091 115.845 119.914 0.036 0.000 2.838 106 V HA 0.584 4.704 4.120 0.000 0.000 0.363 106 V C 1.038 177.149 176.094 0.029 0.000 1.324 106 V CA -0.082 62.251 62.300 0.055 0.000 1.220 106 V CB 0.242 32.107 31.823 0.071 0.000 1.328 106 V HN 0.072 nan 8.190 nan 0.000 0.595 107 G N 0.353 109.166 108.800 0.021 0.000 2.225 107 G HA2 0.023 3.983 3.960 0.000 0.000 0.267 107 G HA3 0.023 3.983 3.960 0.000 0.000 0.267 107 G C 1.376 176.270 174.900 -0.010 0.000 1.024 107 G CA 0.646 45.755 45.100 0.015 0.000 0.784 107 G HN 2.360 nan 8.290 nan 0.000 0.507 108 G N -1.455 107.326 108.800 -0.031 0.000 2.143 108 G HA2 -0.189 3.771 3.960 0.000 0.000 0.248 108 G HA3 -0.189 3.771 3.960 0.000 0.000 0.248 108 G C 0.164 175.001 174.900 -0.105 0.000 0.991 108 G CA 1.200 46.263 45.100 -0.061 0.000 0.689 108 G HN 1.603 nan 8.290 nan 0.000 0.522 109 R N -0.887 119.542 120.500 -0.119 0.000 2.515 109 R HA 0.626 4.966 4.340 0.000 0.000 0.278 109 R C -1.922 174.215 176.300 -0.271 0.000 1.107 109 R CA -0.905 55.058 56.100 -0.229 0.000 0.945 109 R CB 1.082 31.248 30.300 -0.222 0.000 1.219 109 R HN 0.386 nan 8.270 nan 0.000 0.434 110 L N 4.742 125.720 121.223 -0.408 0.000 2.385 110 L HA 0.599 4.939 4.340 0.000 0.000 0.273 110 L C -1.665 174.826 176.870 -0.633 0.000 0.990 110 L CA -0.354 54.251 54.840 -0.392 0.000 0.821 110 L CB 1.571 43.445 42.059 -0.309 0.000 1.279 110 L HN 0.503 nan 8.230 nan 0.000 0.412 111 F N 3.893 123.547 119.950 -0.492 0.000 2.404 111 F HA 0.610 5.137 4.527 -0.000 0.000 0.339 111 F C 0.287 175.705 175.800 -0.637 0.000 1.105 111 F CA -0.315 57.260 58.000 -0.709 0.000 1.087 111 F CB 1.486 39.719 39.000 -1.278 0.000 1.143 111 F HN 0.500 nan 8.300 nan 0.000 0.491 112 C N 4.298 123.450 119.300 -0.247 0.000 2.642 112 C HA 0.346 4.806 4.460 0.000 0.000 0.344 112 C C -0.375 174.569 174.990 -0.077 0.000 1.110 112 C CA -0.709 58.221 59.018 -0.147 0.000 1.298 112 C CB 0.727 28.402 27.740 -0.108 0.000 1.827 112 C HN 0.931 nan 8.230 nan 0.000 0.467 113 Q N 4.423 124.220 119.800 -0.004 0.000 2.330 113 Q HA 0.051 4.391 4.340 0.000 0.000 0.279 113 Q C 1.285 177.275 176.000 -0.016 0.000 1.024 113 Q CA 0.547 56.337 55.803 -0.022 0.000 0.900 113 Q CB 0.774 29.590 28.738 0.130 0.000 1.221 113 Q HN 0.866 nan 8.270 nan 0.000 0.396 114 K N 3.304 123.650 120.400 -0.089 0.000 2.044 114 K HA -0.244 4.076 4.320 0.000 0.000 0.210 114 K C 0.717 177.338 176.600 0.034 0.000 1.049 114 K CA 2.195 58.451 56.287 -0.052 0.000 0.927 114 K CB 0.155 32.596 32.500 -0.098 0.000 0.713 114 K HN 0.711 nan 8.250 nan 0.000 0.443 115 D N -0.232 120.199 120.400 0.052 0.000 2.269 115 D HA -0.048 4.592 4.640 0.000 0.000 0.208 115 D C 1.743 178.150 176.300 0.178 0.000 0.963 115 D CA 0.737 54.788 54.000 0.084 0.000 0.864 115 D CB 0.079 40.916 40.800 0.062 0.000 0.936 115 D HN 0.147 nan 8.370 nan 0.000 0.505 116 S N 0.200 116.014 115.700 0.189 0.000 2.453 116 S HA -0.058 4.412 4.470 0.000 0.000 0.231 116 S C 0.688 175.347 174.600 0.098 0.000 1.005 116 S CA -0.229 58.085 58.200 0.189 0.000 0.949 116 S CB -0.133 63.160 63.200 0.154 0.000 0.774 116 S HN 0.262 nan 8.310 nan 0.000 0.510 117 F N 1.931 121.856 119.950 -0.042 0.000 2.538 117 F HA 0.228 4.755 4.527 0.000 0.000 0.371 117 F C 0.786 176.528 175.800 -0.097 0.000 1.087 117 F CA -0.002 57.944 58.000 -0.090 0.000 1.250 117 F CB 0.374 39.306 39.000 -0.113 0.000 1.110 117 F HN -0.047 nan 8.300 nan 0.000 0.570 118 L N 5.193 125.877 121.223 -0.897 0.000 2.675 118 L HA 0.261 4.601 4.340 0.000 0.000 0.178 118 L C -0.165 176.149 176.870 -0.926 0.000 1.135 118 L CA 0.570 55.030 54.840 -0.634 0.000 0.855 118 L CB 0.760 42.586 42.059 -0.388 0.000 1.235 118 L HN 0.837 nan 8.230 nan 0.000 0.499 119 C N -1.532 117.101 119.300 -1.112 0.000 3.321 119 C HA 0.878 5.338 4.460 0.000 0.000 0.329 119 C C -0.756 173.974 174.990 -0.433 0.000 1.394 119 C CA -0.452 58.091 59.018 -0.791 0.000 1.291 119 C CB 0.924 28.136 27.740 -0.880 0.000 1.606 119 C HN 0.490 nan 8.230 nan 0.000 0.463 120 A N 0.417 123.177 122.820 -0.100 0.000 2.604 120 A HA 0.936 5.256 4.320 0.000 0.000 0.295 120 A C -0.335 177.275 177.584 0.042 0.000 1.067 120 A CA 0.173 52.240 52.037 0.050 0.000 0.683 120 A CB 0.729 19.836 19.000 0.178 0.000 1.281 120 A HN 2.731 nan 8.150 nan 0.000 0.407 121 A N 0.582 123.432 122.820 0.051 0.000 2.511 121 A HA 0.458 4.778 4.320 0.000 0.000 0.242 121 A C -0.024 177.527 177.584 -0.054 0.000 1.069 121 A CA 0.072 52.132 52.037 0.038 0.000 0.763 121 A CB -0.351 18.689 19.000 0.066 0.000 1.001 121 A HN 1.563 nan 8.150 nan 0.000 0.498 122 Y N 1.790 121.932 120.300 -0.262 0.000 2.811 122 Y HA 0.282 4.832 4.550 -0.000 0.000 0.334 122 Y C 1.466 177.173 175.900 -0.321 0.000 1.247 122 Y CA 1.664 59.516 58.100 -0.413 0.000 1.526 122 Y CB 0.336 38.372 38.460 -0.708 0.000 1.284 122 Y HN 1.436 nan 8.280 nan 0.000 0.586 123 G N 2.639 110.939 108.800 -0.833 0.000 2.259 123 G HA2 -0.258 3.702 3.960 0.000 0.000 0.217 123 G HA3 -0.258 3.702 3.960 0.000 0.000 0.217 123 G C 0.240 174.958 174.900 -0.304 0.000 1.001 123 G CA -0.022 44.794 45.100 -0.472 0.000 0.627 123 G HN 0.796 nan 8.290 nan 0.000 0.501 124 T N 2.703 117.104 114.554 -0.255 0.000 2.853 124 T HA 0.461 4.811 4.350 0.000 0.000 0.298 124 T C 0.584 175.166 174.700 -0.197 0.000 0.978 124 T CA 0.175 62.169 62.100 -0.177 0.000 1.152 124 T CB 0.794 69.597 68.868 -0.107 0.000 0.914 124 T HN 0.420 nan 8.240 nan 0.000 0.539 125 R N 2.177 122.574 120.500 -0.173 0.000 2.229 125 R HA 0.484 4.824 4.340 0.000 0.000 0.328 125 R C -0.843 175.351 176.300 -0.177 0.000 1.009 125 R CA -0.604 55.397 56.100 -0.165 0.000 0.864 125 R CB 0.996 31.213 30.300 -0.138 0.000 1.085 125 R HN 0.370 nan 8.270 nan 0.000 0.453 126 V N 2.868 122.669 119.914 -0.189 0.000 2.357 126 V HA 0.573 4.693 4.120 0.000 0.000 0.284 126 V C 0.567 176.550 176.094 -0.184 0.000 1.018 126 V CA -0.591 61.569 62.300 -0.234 0.000 0.841 126 V CB 1.467 33.091 31.823 -0.332 0.000 0.991 126 V HN 0.977 nan 8.190 nan 0.000 0.437 127 G N 3.725 112.425 108.800 -0.166 0.000 2.816 127 G HA2 0.797 4.757 3.960 0.000 0.000 0.288 127 G HA3 0.797 4.757 3.960 0.000 0.000 0.288 127 G C -1.224 173.620 174.900 -0.093 0.000 1.334 127 G CA -0.843 44.190 45.100 -0.111 0.000 0.978 127 G HN 0.550 nan 8.290 nan 0.000 0.493 128 I N 1.154 121.697 120.570 -0.044 0.000 2.321 128 I HA 0.373 4.543 4.170 0.000 0.000 0.291 128 I C 1.201 177.362 176.117 0.074 0.000 0.998 128 I CA -0.510 60.786 61.300 -0.007 0.000 1.227 128 I CB 2.058 40.047 38.000 -0.018 0.000 1.368 128 I HN 0.582 nan 8.210 nan 0.000 0.466 129 A N 6.505 129.418 122.820 0.156 0.000 1.984 129 A HA 0.223 4.543 4.320 0.000 0.000 0.214 129 A C 0.313 178.136 177.584 0.398 0.000 1.173 129 A CA 0.855 53.078 52.037 0.310 0.000 0.673 129 A CB 0.259 19.554 19.000 0.492 0.000 0.830 129 A HN 0.587 nan 8.150 nan 0.000 0.453 130 F N -1.455 118.574 119.950 0.131 0.000 2.672 130 F HA 0.491 5.018 4.527 0.000 0.000 0.311 130 F C -1.513 174.335 175.800 0.080 0.000 1.113 130 F CA -0.249 57.849 58.000 0.164 0.000 0.996 130 F CB 1.392 40.588 39.000 0.327 0.000 1.286 130 F HN -0.169 nan 8.300 nan 0.000 0.441 131 T N 5.106 119.350 114.554 -0.516 0.000 3.032 131 T HA 0.441 4.791 4.350 0.000 0.000 0.312 131 T C -1.630 172.680 174.700 -0.650 0.000 1.078 131 T CA -0.883 60.979 62.100 -0.397 0.000 1.028 131 T CB 1.970 70.726 68.868 -0.187 0.000 1.091 131 T HN 0.654 nan 8.240 nan 0.000 0.457 132 K N 2.132 122.340 120.400 -0.321 0.000 2.535 132 K HA 0.438 4.758 4.320 0.000 0.000 0.250 132 K C -0.980 175.640 176.600 0.034 0.000 0.948 132 K CA -0.799 55.396 56.287 -0.153 0.000 0.796 132 K CB 1.354 33.815 32.500 -0.066 0.000 1.216 132 K HN 0.454 nan 8.250 nan 0.000 0.432 133 R N 5.076 125.577 120.500 0.001 0.000 2.229 133 R HA 0.324 4.664 4.340 0.000 0.000 0.332 133 R C 0.262 176.576 176.300 0.023 0.000 0.989 133 R CA -0.394 55.720 56.100 0.023 0.000 0.842 133 R CB 0.851 31.151 30.300 0.000 0.000 1.119 133 R HN 0.569 nan 8.270 nan 0.000 0.456 134 L N 1.816 123.060 121.223 0.035 0.000 2.906 134 L HA 0.236 4.576 4.340 0.000 0.000 0.255 134 L C 0.779 177.657 176.870 0.013 0.000 1.166 134 L CA -0.050 54.804 54.840 0.024 0.000 0.977 134 L CB 0.679 42.756 42.059 0.030 0.000 1.313 134 L HN 1.010 nan 8.230 nan 0.000 0.549 145 I N 6.746 126.931 120.570 -0.642 0.000 2.436 145 I HA 0.433 4.603 4.170 0.000 0.000 0.289 145 I C -0.979 174.849 176.117 -0.481 0.000 1.010 145 I CA -0.895 60.181 61.300 -0.374 0.000 1.098 145 I CB 2.078 39.962 38.000 -0.193 0.000 1.266 145 I HN 0.407 nan 8.210 nan 0.000 0.434 146 L N 6.552 127.675 121.223 -0.167 0.000 2.272 146 L HA 0.419 4.759 4.340 0.000 0.000 0.289 146 L C -0.171 176.693 176.870 -0.009 0.000 1.032 146 L CA -0.483 54.314 54.840 -0.071 0.000 0.810 146 L CB 1.275 43.368 42.059 0.058 0.000 1.205 146 L HN 0.556 nan 8.230 nan 0.000 0.422 147 Q N 2.657 122.409 119.800 -0.080 0.000 2.227 147 Q HA 0.370 4.710 4.340 0.000 0.000 0.245 147 Q C -0.646 175.276 176.000 -0.131 0.000 0.926 147 Q CA -0.666 55.072 55.803 -0.109 0.000 0.895 147 Q CB 2.116 30.738 28.738 -0.192 0.000 1.230 147 Q HN 0.326 nan 8.270 nan 0.000 0.450 148 K N 1.845 122.137 120.400 -0.180 0.000 2.265 148 K HA 0.316 4.636 4.320 0.000 0.000 0.267 148 K C -1.476 174.924 176.600 -0.332 0.000 0.994 148 K CA -0.587 55.479 56.287 -0.368 0.000 0.860 148 K CB 0.583 32.924 32.500 -0.266 0.000 1.099 148 K HN 0.299 nan 8.250 nan 0.000 0.448 149 L N 4.056 125.054 121.223 -0.375 0.000 2.282 149 L HA 0.432 4.772 4.340 0.000 0.000 0.288 149 L C -0.494 176.218 176.870 -0.264 0.000 1.033 149 L CA -0.091 54.590 54.840 -0.266 0.000 0.807 149 L CB 1.249 43.188 42.059 -0.200 0.000 1.209 149 L HN 0.695 nan 8.230 nan 0.000 0.423 150 E N 1.398 121.476 120.200 -0.204 0.000 2.292 150 E HA 0.804 5.154 4.350 0.000 0.000 0.272 150 E C -0.256 176.264 176.600 -0.134 0.000 0.881 150 E CA -0.688 55.610 56.400 -0.170 0.000 0.754 150 E CB 2.666 32.271 29.700 -0.157 0.000 1.201 150 E HN 0.739 nan 8.360 nan 0.000 0.425 151 G N 1.815 110.549 108.800 -0.110 0.000 2.356 151 G HA2 0.037 3.997 3.960 0.000 0.000 0.266 151 G HA3 0.037 3.997 3.960 0.000 0.000 0.266 151 G C -1.276 173.584 174.900 -0.068 0.000 1.312 151 G CA -0.142 44.905 45.100 -0.088 0.000 0.922 151 G HN 0.584 nan 8.290 nan 0.000 0.480 152 D N -0.691 119.679 120.400 -0.050 0.000 2.527 152 D HA 0.438 5.078 4.640 0.000 0.000 0.224 152 D C 1.039 177.325 176.300 -0.023 0.000 1.217 152 D CA 0.921 54.902 54.000 -0.032 0.000 0.819 152 D CB 0.450 41.242 40.800 -0.013 0.000 1.061 152 D HN 0.807 nan 8.370 nan 0.000 0.515 153 G N -0.007 108.772 108.800 -0.034 0.000 2.671 153 G HA2 0.619 4.579 3.960 0.000 0.000 0.275 153 G HA3 0.619 4.579 3.960 0.000 0.000 0.275 153 G C -0.799 174.060 174.900 -0.068 0.000 1.368 153 G CA -0.942 44.148 45.100 -0.017 0.000 1.044 153 G HN 0.134 nan 8.290 nan 0.000 0.543 154 L N 0.445 121.631 121.223 -0.061 0.000 2.292 154 L HA 0.496 4.836 4.340 0.000 0.000 0.284 154 L C 0.292 176.974 176.870 -0.314 0.000 1.065 154 L CA -0.740 53.963 54.840 -0.229 0.000 0.806 154 L CB 1.578 43.544 42.059 -0.156 0.000 1.175 154 L HN 0.380 nan 8.230 nan 0.000 0.431 155 V N 0.182 119.773 119.914 -0.540 0.000 2.815 155 V HA 0.623 4.743 4.120 0.000 0.000 0.314 155 V C -0.946 174.573 176.094 -0.958 0.000 1.064 155 V CA -0.643 61.346 62.300 -0.519 0.000 0.952 155 V CB 1.917 33.572 31.823 -0.281 0.000 1.020 155 V HN 0.454 nan 8.190 nan 0.000 0.439 156 F N 3.531 123.220 119.950 -0.435 0.000 2.499 156 F HA 0.721 5.248 4.527 -0.000 0.000 0.333 156 F C 0.178 175.691 175.800 -0.477 0.000 1.138 156 F CA -0.745 56.992 58.000 -0.440 0.000 0.945 156 F CB 1.976 40.717 39.000 -0.431 0.000 1.181 156 F HN 0.697 nan 8.300 nan 0.000 0.435 157 V N -0.214 119.545 119.914 -0.258 0.000 2.966 157 V HA 0.666 4.786 4.120 0.000 0.000 0.317 157 V C -1.079 174.969 176.094 -0.076 0.000 1.070 157 V CA -0.735 61.446 62.300 -0.199 0.000 1.008 157 V CB 1.883 33.563 31.823 -0.238 0.000 1.070 157 V HN 0.860 nan 8.190 nan 0.000 0.457 158 H N 1.150 120.140 119.070 -0.133 0.000 2.538 158 H HA 0.798 5.354 4.556 0.000 0.000 0.353 158 H C -0.470 174.833 175.328 -0.042 0.000 1.109 158 H CA -0.027 55.947 56.048 -0.122 0.000 1.192 158 H CB 1.760 31.390 29.762 -0.220 0.000 1.555 158 H HN 1.210 nan 8.280 nan 0.000 0.518 159 A N 3.969 126.474 122.820 -0.525 0.000 2.285 159 A HA 0.527 4.847 4.320 0.000 0.000 0.310 159 A C 0.432 177.825 177.584 -0.319 0.000 1.266 159 A CA -0.273 51.629 52.037 -0.225 0.000 0.832 159 A CB 0.214 19.165 19.000 -0.082 0.000 1.163 159 A HN 0.971 nan 8.150 nan 0.000 0.499 160 G N 1.493 110.348 108.800 0.092 0.000 2.340 160 G HA2 0.530 4.490 3.960 0.000 0.000 0.245 160 G HA3 0.530 4.490 3.960 0.000 0.000 0.245 160 G C 1.003 175.994 174.900 0.152 0.000 1.294 160 G CA 0.801 46.070 45.100 0.282 0.000 0.896 160 G HN 2.201 nan 8.290 nan 0.000 0.522 161 G N 1.980 110.851 108.800 0.118 0.000 2.523 161 G HA2 -0.155 3.805 3.960 0.000 0.000 0.271 161 G HA3 -0.155 3.805 3.960 0.000 0.000 0.271 161 G C 0.403 175.325 174.900 0.037 0.000 1.146 161 G CA 0.513 45.662 45.100 0.083 0.000 0.961 161 G HN 1.497 nan 8.290 nan 0.000 0.549 162 T N 2.079 116.658 114.554 0.041 0.000 2.875 162 T HA 0.594 4.944 4.350 0.000 0.000 0.284 162 T C 0.458 175.178 174.700 0.035 0.000 0.995 162 T CA -0.571 61.545 62.100 0.028 0.000 1.060 162 T CB 2.006 70.893 68.868 0.031 0.000 0.967 162 T HN 0.760 nan 8.240 nan 0.000 0.476 163 L N 3.359 124.600 121.223 0.029 0.000 2.410 163 L HA 0.374 4.714 4.340 0.000 0.000 0.273 163 L C -0.961 175.945 176.870 0.060 0.000 1.144 163 L CA -0.029 54.847 54.840 0.060 0.000 0.863 163 L CB 0.010 42.110 42.059 0.069 0.000 1.140 163 L HN 0.674 nan 8.230 nan 0.000 0.463 164 I N 6.062 126.674 120.570 0.071 0.000 2.411 164 I HA 0.378 4.548 4.170 0.000 0.000 0.284 164 I C 0.116 176.248 176.117 0.023 0.000 1.012 164 I CA -0.303 61.020 61.300 0.038 0.000 1.119 164 I CB 1.430 39.449 38.000 0.032 0.000 1.261 164 I HN 0.533 nan 8.210 nan 0.000 0.448 165 R N 6.573 127.053 120.500 -0.033 0.000 2.297 165 R HA 0.603 4.943 4.340 0.000 0.000 0.308 165 R C -0.737 175.462 176.300 -0.168 0.000 1.029 165 R CA -0.519 55.481 56.100 -0.167 0.000 0.929 165 R CB 0.896 31.038 30.300 -0.263 0.000 1.046 165 R HN 0.604 nan 8.270 nan 0.000 0.461 166 R N 2.635 123.010 120.500 -0.209 0.000 2.744 166 R HA 0.200 4.540 4.340 0.000 0.000 0.279 166 R C -1.196 174.998 176.300 -0.177 0.000 0.977 166 R CA -1.075 54.935 56.100 -0.149 0.000 0.906 166 R CB 2.215 32.461 30.300 -0.089 0.000 1.197 166 R HN 0.448 nan 8.270 nan 0.000 0.463 167 Q N 2.068 121.793 119.800 -0.126 0.000 2.316 167 Q HA 0.434 4.774 4.340 0.000 0.000 0.264 167 Q C -1.380 174.579 176.000 -0.069 0.000 0.987 167 Q CA -0.386 55.354 55.803 -0.106 0.000 0.852 167 Q CB 1.445 30.127 28.738 -0.093 0.000 1.287 167 Q HN 0.483 nan 8.270 nan 0.000 0.448 168 L N 3.984 125.175 121.223 -0.054 0.000 2.295 168 L HA 0.531 4.871 4.340 0.000 0.000 0.285 168 L C -0.678 176.176 176.870 -0.028 0.000 1.035 168 L CA -0.610 54.206 54.840 -0.039 0.000 0.806 168 L CB 1.424 43.461 42.059 -0.037 0.000 1.214 168 L HN 0.754 nan 8.230 nan 0.000 0.426 169 N N 2.066 120.751 118.700 -0.025 0.000 2.682 169 N HA 0.333 5.073 4.740 0.000 0.000 0.252 169 N C 0.349 175.849 175.510 -0.017 0.000 1.081 169 N CA -0.354 52.685 53.050 -0.018 0.000 0.844 169 N CB 1.636 40.112 38.487 -0.018 0.000 1.167 169 N HN 0.873 nan 8.380 nan 0.000 0.523 170 G N 1.954 110.745 108.800 -0.015 0.000 2.393 170 G HA2 -0.293 3.667 3.960 0.000 0.000 0.299 170 G HA3 -0.293 3.667 3.960 0.000 0.000 0.299 170 G C -0.287 174.601 174.900 -0.021 0.000 0.990 170 G CA 0.582 45.672 45.100 -0.016 0.000 1.118 170 G HN 0.652 nan 8.290 nan 0.000 0.513 171 E N -1.029 119.155 120.200 -0.026 0.000 2.416 171 E HA 0.717 5.067 4.350 0.000 0.000 0.273 171 E C -0.329 176.249 176.600 -0.037 0.000 0.935 171 E CA -0.616 55.767 56.400 -0.030 0.000 0.784 171 E CB 1.434 31.116 29.700 -0.029 0.000 1.301 171 E HN 0.464 nan 8.360 nan 0.000 0.454 172 T N -0.327 114.204 114.554 -0.037 0.000 2.824 172 T HA 0.596 4.946 4.350 0.000 0.000 0.280 172 T C -0.513 174.161 174.700 -0.044 0.000 0.995 172 T CA -0.854 61.219 62.100 -0.044 0.000 1.009 172 T CB 1.084 69.928 68.868 -0.040 0.000 0.955 172 T HN 0.355 nan 8.240 nan 0.000 0.452 173 L N 2.200 123.391 121.223 -0.052 0.000 2.386 173 L HA 0.645 4.985 4.340 0.000 0.000 0.271 173 L C -0.580 176.260 176.870 -0.051 0.000 0.993 173 L CA -0.822 53.989 54.840 -0.047 0.000 0.819 173 L CB 1.970 43.999 42.059 -0.050 0.000 1.294 173 L HN 0.715 nan 8.230 nan 0.000 0.414 174 R N 3.664 124.140 120.500 -0.041 0.000 2.338 174 R HA 0.755 5.095 4.340 0.000 0.000 0.317 174 R C -1.149 175.130 176.300 -0.035 0.000 0.968 174 R CA -0.658 55.417 56.100 -0.041 0.000 0.849 174 R CB 1.840 32.119 30.300 -0.035 0.000 1.128 174 R HN 0.568 nan 8.270 nan 0.000 0.448 175 V N -0.640 119.249 119.914 -0.041 0.000 2.823 175 V HA 0.356 4.476 4.120 0.000 0.000 0.312 175 V C -0.157 175.914 176.094 -0.039 0.000 1.072 175 V CA -1.075 61.207 62.300 -0.030 0.000 0.937 175 V CB 2.033 33.845 31.823 -0.018 0.000 1.013 175 V HN 0.736 nan 8.190 nan 0.000 0.430 176 D N 2.948 123.333 120.400 -0.026 0.000 2.531 176 D HA -0.015 4.625 4.640 0.000 0.000 0.239 176 D C 1.140 177.409 176.300 -0.053 0.000 1.144 176 D CA 0.861 54.841 54.000 -0.033 0.000 0.869 176 D CB 1.699 42.493 40.800 -0.011 0.000 1.160 176 D HN 0.825 nan 8.370 nan 0.000 0.484 177 T N 3.327 117.812 114.554 -0.114 0.000 2.720 177 T HA -0.121 4.229 4.350 0.000 0.000 0.268 177 T C 1.720 176.327 174.700 -0.155 0.000 1.037 177 T CA 1.388 63.346 62.100 -0.236 0.000 1.144 177 T CB -0.183 68.433 68.868 -0.420 0.000 0.864 177 T HN 0.652 nan 8.240 nan 0.000 0.444 178 G N -0.288 108.484 108.800 -0.045 0.000 2.509 178 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 178 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 178 G C 1.590 176.573 174.900 0.139 0.000 1.124 178 G CA 0.564 45.723 45.100 0.098 0.000 0.776 178 G HN 0.533 nan 8.290 nan 0.000 0.547 179 C N -0.143 119.212 119.300 0.091 0.000 2.522 179 C HA 0.287 4.747 4.460 0.000 0.000 0.271 179 C C 0.932 176.008 174.990 0.144 0.000 1.425 179 C CA -0.880 58.204 59.018 0.109 0.000 1.751 179 C CB -1.275 26.507 27.740 0.069 0.000 1.775 179 C HN 0.323 nan 8.230 nan 0.000 0.557 180 L N 0.613 121.937 121.223 0.169 0.000 2.295 180 L HA 0.241 4.581 4.340 0.000 0.000 0.288 180 L C 0.841 177.877 176.870 0.276 0.000 1.079 180 L CA 0.593 55.567 54.840 0.224 0.000 0.830 180 L CB 0.470 42.661 42.059 0.221 0.000 1.200 180 L HN 0.024 nan 8.230 nan 0.000 0.438 181 V N 4.716 124.786 119.914 0.259 0.000 2.300 181 V HA 0.406 4.526 4.120 0.000 0.000 0.241 181 V C 0.933 177.112 176.094 0.143 0.000 1.034 181 V CA 1.145 63.568 62.300 0.204 0.000 1.021 181 V CB -0.490 31.442 31.823 0.182 0.000 0.662 181 V HN 0.905 nan 8.190 nan 0.000 0.458 182 A N -0.609 122.339 122.820 0.214 0.000 2.601 182 A HA 0.790 5.110 4.320 0.000 0.000 0.291 182 A C -1.435 176.461 177.584 0.520 0.000 1.075 182 A CA -0.446 51.624 52.037 0.055 0.000 0.671 182 A CB 1.470 20.198 19.000 -0.453 0.000 1.277 182 A HN 0.496 nan 8.150 nan 0.000 0.417 183 F N -1.609 118.523 119.950 0.304 0.000 2.779 183 F HA 0.816 5.343 4.527 0.000 0.000 0.316 183 F C 0.058 176.098 175.800 0.400 0.000 1.164 183 F CA -0.283 57.966 58.000 0.415 0.000 0.924 183 F CB 0.938 40.059 39.000 0.201 0.000 1.348 183 F HN 0.817 nan 8.300 nan 0.000 0.467 184 T N -2.042 112.857 114.554 0.574 0.000 2.897 184 T HA 0.381 4.731 4.350 0.000 0.000 0.278 184 T C -0.418 174.592 174.700 0.516 0.000 0.981 184 T CA -0.746 61.612 62.100 0.430 0.000 0.973 184 T CB 1.020 70.075 68.868 0.312 0.000 1.092 184 T HN 0.583 nan 8.240 nan 0.000 0.543 185 D N -0.229 120.432 120.400 0.435 0.000 2.364 185 D HA 0.363 5.003 4.640 0.000 0.000 0.236 185 D C 1.518 177.962 176.300 0.240 0.000 1.221 185 D CA 1.742 55.961 54.000 0.365 0.000 0.891 185 D CB 0.222 41.183 40.800 0.268 0.000 1.190 185 D HN 1.099 nan 8.370 nan 0.000 0.449 186 G N -0.019 108.884 108.800 0.172 0.000 2.213 186 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 186 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 186 G C 0.281 175.226 174.900 0.075 0.000 0.991 186 G CA -0.153 45.011 45.100 0.106 0.000 0.629 186 G HN 0.448 nan 8.290 nan 0.000 0.517 187 I N 1.999 122.629 120.570 0.100 0.000 2.378 187 I HA 0.408 4.578 4.170 0.000 0.000 0.291 187 I C -0.882 175.226 176.117 -0.014 0.000 0.992 187 I CA -0.886 60.419 61.300 0.009 0.000 1.154 187 I CB 1.587 39.564 38.000 -0.037 0.000 1.315 187 I HN -0.084 nan 8.210 nan 0.000 0.448 188 D N 6.162 126.524 120.400 -0.062 0.000 2.210 188 D HA 0.398 5.038 4.640 0.000 0.000 0.249 188 D C -0.990 175.235 176.300 -0.125 0.000 1.078 188 D CA 0.221 54.157 54.000 -0.107 0.000 0.875 188 D CB 1.354 42.086 40.800 -0.112 0.000 1.175 188 D HN 0.375 nan 8.370 nan 0.000 0.440 189 Y N -1.165 118.962 120.300 -0.287 0.000 2.562 189 Y HA 0.587 5.137 4.550 -0.000 0.000 0.345 189 Y C -1.433 174.314 175.900 -0.254 0.000 1.045 189 Y CA -1.167 56.731 58.100 -0.336 0.000 1.028 189 Y CB 1.818 39.964 38.460 -0.524 0.000 1.297 189 Y HN 0.190 nan 8.280 nan 0.000 0.463 190 D N 0.628 120.946 120.400 -0.137 0.000 2.655 190 D HA 0.420 5.060 4.640 0.000 0.000 0.229 190 D C -1.799 174.497 176.300 -0.007 0.000 1.229 190 D CA -0.591 53.351 54.000 -0.096 0.000 0.807 190 D CB 2.166 42.922 40.800 -0.074 0.000 1.514 190 D HN 0.543 nan 8.370 nan 0.000 0.444 191 V N 1.322 121.292 119.914 0.093 0.000 2.370 191 V HA 0.448 4.568 4.120 0.000 0.000 0.279 191 V C -0.241 175.895 176.094 0.070 0.000 1.029 191 V CA -0.387 61.957 62.300 0.074 0.000 0.870 191 V CB 1.009 32.940 31.823 0.180 0.000 0.984 191 V HN 0.444 nan 8.190 nan 0.000 0.451 192 Q N 3.080 122.887 119.800 0.011 0.000 2.421 192 Q HA 0.537 4.877 4.340 0.000 0.000 0.280 192 Q C -0.783 175.213 176.000 -0.007 0.000 1.085 192 Q CA -0.792 55.017 55.803 0.010 0.000 0.807 192 Q CB 2.947 31.686 28.738 0.000 0.000 1.405 192 Q HN 0.613 nan 8.270 nan 0.000 0.419 193 L N 1.813 123.035 121.223 -0.001 0.000 2.477 193 L HA 0.052 4.392 4.340 0.000 0.000 0.272 193 L C 1.333 178.197 176.870 -0.011 0.000 1.157 193 L CA 0.092 54.927 54.840 -0.007 0.000 0.889 193 L CB 0.675 42.733 42.059 -0.002 0.000 1.158 193 L HN 0.884 nan 8.230 nan 0.000 0.473 194 A N 3.558 126.369 122.820 -0.015 0.000 1.877 194 A HA 0.044 4.364 4.320 0.000 0.000 0.216 194 A C 1.684 179.262 177.584 -0.010 0.000 1.186 194 A CA 1.673 53.701 52.037 -0.015 0.000 0.620 194 A CB -0.586 18.404 19.000 -0.017 0.000 0.822 194 A HN 1.117 nan 8.150 nan 0.000 0.443 195 G N -1.952 106.843 108.800 -0.008 0.000 4.951 195 G HA2 -0.039 3.921 3.960 0.000 0.000 0.295 195 G HA3 -0.039 3.921 3.960 0.000 0.000 0.295 195 G C 1.032 175.929 174.900 -0.005 0.000 1.540 195 G CA 0.490 45.587 45.100 -0.005 0.000 1.044 195 G HN 1.652 nan 8.290 nan 0.000 0.731 204 G N 0.519 109.330 108.800 0.019 0.000 2.149 204 G HA2 0.313 4.273 3.960 0.000 0.000 0.235 204 G HA3 0.313 4.273 3.960 0.000 0.000 0.235 204 G C 0.011 174.918 174.900 0.012 0.000 1.018 204 G CA 1.272 46.381 45.100 0.014 0.000 0.728 204 G HN 1.962 nan 8.290 nan 0.000 0.508 205 E N -3.532 116.674 120.200 0.010 0.000 2.230 205 E HA 0.530 4.880 4.350 0.000 0.000 0.261 205 E C 0.595 177.198 176.600 0.005 0.000 1.392 205 E CA 0.299 56.703 56.400 0.007 0.000 0.914 205 E CB -0.471 29.235 29.700 0.009 0.000 1.495 205 E HN 1.931 nan 8.360 nan 0.000 0.426 206 G N 0.079 108.880 108.800 0.001 0.000 2.367 206 G HA2 -0.118 3.842 3.960 0.000 0.000 0.295 206 G HA3 -0.118 3.842 3.960 0.000 0.000 0.295 206 G C -0.748 174.147 174.900 -0.009 0.000 1.019 206 G CA 0.175 45.273 45.100 -0.003 0.000 1.224 206 G HN 0.456 nan 8.290 nan 0.000 0.510 207 L N 1.692 122.908 121.223 -0.011 0.000 2.255 207 L HA 0.503 4.843 4.340 0.000 0.000 0.289 207 L C 0.697 177.550 176.870 -0.028 0.000 1.046 207 L CA -0.388 54.441 54.840 -0.018 0.000 0.816 207 L CB 0.974 43.024 42.059 -0.015 0.000 1.197 207 L HN 0.302 nan 8.230 nan 0.000 0.427 208 L N 5.703 126.900 121.223 -0.043 0.000 2.319 208 L HA 0.327 4.667 4.340 0.000 0.000 0.280 208 L C -0.114 176.711 176.870 -0.075 0.000 1.099 208 L CA -0.089 54.713 54.840 -0.064 0.000 0.828 208 L CB 1.304 43.302 42.059 -0.101 0.000 1.150 208 L HN 0.407 nan 8.230 nan 0.000 0.442 209 L N 3.182 124.366 121.223 -0.065 0.000 2.333 209 L HA 0.435 4.775 4.340 0.000 0.000 0.280 209 L C -0.423 176.402 176.870 -0.076 0.000 1.004 209 L CA -0.230 54.572 54.840 -0.064 0.000 0.820 209 L CB 2.146 44.180 42.059 -0.043 0.000 1.247 209 L HN 0.568 nan 8.230 nan 0.000 0.416 210 T N 1.977 116.476 114.554 -0.092 0.000 2.744 210 T HA 0.292 4.642 4.350 0.000 0.000 0.291 210 T C 0.042 174.697 174.700 -0.075 0.000 0.957 210 T CA -0.197 61.849 62.100 -0.091 0.000 1.002 210 T CB 1.019 69.814 68.868 -0.121 0.000 0.919 210 T HN 0.475 nan 8.240 nan 0.000 0.468 211 T N 5.084 119.597 114.554 -0.069 0.000 2.744 211 T HA 0.516 4.866 4.350 0.000 0.000 0.291 211 T C -0.119 174.526 174.700 -0.091 0.000 0.957 211 T CA -0.516 61.541 62.100 -0.071 0.000 1.002 211 T CB 0.244 69.076 68.868 -0.060 0.000 0.919 211 T HN 0.323 nan 8.240 nan 0.000 0.468 212 L N 4.183 125.344 121.223 -0.104 0.000 2.346 212 L HA 0.703 5.043 4.340 0.000 0.000 0.276 212 L C -0.047 176.759 176.870 -0.107 0.000 1.006 212 L CA -0.860 53.896 54.840 -0.141 0.000 0.817 212 L CB 1.593 43.540 42.059 -0.186 0.000 1.272 212 L HN 0.608 nan 8.230 nan 0.000 0.421 213 K N 1.969 122.307 120.400 -0.105 0.000 2.546 213 K HA 0.913 5.233 4.320 0.000 0.000 0.264 213 K C -0.448 176.116 176.600 -0.059 0.000 0.937 213 K CA -0.193 56.050 56.287 -0.073 0.000 0.833 213 K CB 2.591 35.054 32.500 -0.061 0.000 1.378 213 K HN 0.690 nan 8.250 nan 0.000 0.432 214 G N 0.644 109.420 108.800 -0.040 0.000 2.250 214 G HA2 0.105 4.065 3.960 0.000 0.000 0.196 214 G HA3 0.105 4.065 3.960 0.000 0.000 0.196 214 G C -1.498 173.395 174.900 -0.012 0.000 1.308 214 G CA -0.389 44.698 45.100 -0.021 0.000 1.207 214 G HN 0.757 nan 8.290 nan 0.000 0.505 215 S N 0.001 115.705 115.700 0.006 0.000 2.619 215 S HA 0.906 5.376 4.470 0.000 0.000 0.280 215 S C 0.261 174.882 174.600 0.035 0.000 1.150 215 S CA 0.523 58.730 58.200 0.011 0.000 0.978 215 S CB 1.279 64.487 63.200 0.013 0.000 1.041 215 S HN 2.425 nan 8.310 nan 0.000 0.485 216 G N 1.335 110.152 108.800 0.028 0.000 2.345 216 G HA2 0.376 4.336 3.960 0.000 0.000 0.285 216 G HA3 0.376 4.336 3.960 0.000 0.000 0.285 216 G C -1.430 173.481 174.900 0.017 0.000 1.297 216 G CA -0.708 44.426 45.100 0.057 0.000 0.875 216 G HN 0.589 nan 8.290 nan 0.000 0.506 217 T N 0.538 115.113 114.554 0.035 0.000 2.837 217 T HA 0.606 4.956 4.350 0.000 0.000 0.285 217 T C 0.276 174.944 174.700 -0.054 0.000 0.984 217 T CA 0.104 62.129 62.100 -0.125 0.000 1.049 217 T CB 1.255 69.957 68.868 -0.277 0.000 0.947 217 T HN 1.636 nan 8.240 nan 0.000 0.472 218 V N 0.570 120.368 119.914 -0.193 0.000 2.555 218 V HA 0.829 4.949 4.120 0.000 0.000 0.302 218 V C -1.723 174.271 176.094 -0.167 0.000 1.038 218 V CA -1.254 61.051 62.300 0.009 0.000 0.887 218 V CB 1.139 32.995 31.823 0.056 0.000 0.991 218 V HN 0.866 nan 8.190 nan 0.000 0.434 219 W N 4.389 125.755 121.300 0.110 0.000 2.475 219 W HA 0.862 5.522 4.660 0.000 0.000 0.317 219 W C -0.734 175.835 176.519 0.084 0.000 1.046 219 W CA -1.171 56.219 57.345 0.075 0.000 1.215 219 W CB 0.872 30.365 29.460 0.055 0.000 1.335 219 W HN 0.516 nan 8.180 nan 0.000 0.471 220 L N 3.288 124.660 121.223 0.248 0.000 2.333 220 L HA 0.609 4.949 4.340 0.000 0.000 0.269 220 L C 0.077 177.037 176.870 0.150 0.000 1.010 220 L CA -1.284 53.660 54.840 0.172 0.000 0.818 220 L CB 1.914 44.035 42.059 0.103 0.000 1.306 220 L HN 0.507 nan 8.230 nan 0.000 0.430 221 Q N -0.367 119.516 119.800 0.139 0.000 2.377 221 Q HA 0.409 4.749 4.340 0.000 0.000 0.271 221 Q C -0.141 175.923 176.000 0.107 0.000 1.077 221 Q CA -0.669 55.207 55.803 0.121 0.000 0.820 221 Q CB 2.062 30.892 28.738 0.154 0.000 1.347 221 Q HN 0.665 nan 8.270 nan 0.000 0.444 222 S N 1.828 117.582 115.700 0.089 0.000 2.470 222 S HA 0.034 4.504 4.470 0.000 0.000 0.225 222 S C 0.593 175.246 174.600 0.088 0.000 1.006 222 S CA 0.104 58.349 58.200 0.076 0.000 0.934 222 S CB 0.106 63.342 63.200 0.060 0.000 0.778 222 S HN 0.554 nan 8.310 nan 0.000 0.517 223 L N 2.946 124.243 121.223 0.123 0.000 2.488 223 L HA 0.576 4.916 4.340 0.000 0.000 0.250 223 L C -3.008 173.984 176.870 0.204 0.000 1.280 223 L CA -2.539 52.386 54.840 0.142 0.000 0.929 223 L CB 1.163 43.310 42.059 0.147 0.000 1.200 223 L HN -0.129 nan 8.230 nan 0.000 0.495 224 P HA 0.036 nan 4.420 nan 0.000 0.268 224 P C 0.906 178.238 177.300 0.054 0.000 1.205 224 P CA -0.060 63.137 63.100 0.161 0.000 0.771 224 P CB 0.483 32.255 31.700 0.120 0.000 0.858 225 F N 3.214 122.947 119.950 -0.362 0.000 2.115 225 F HA -0.291 4.236 4.527 -0.000 0.000 0.300 225 F C 2.287 177.933 175.800 -0.256 0.000 1.092 225 F CA 2.677 60.315 58.000 -0.604 0.000 1.245 225 F CB -0.770 37.518 39.000 -1.187 0.000 0.995 225 F HN 0.351 nan 8.300 nan 0.000 0.481 226 S N -0.061 115.566 115.700 -0.123 0.000 2.402 226 S HA -0.223 4.247 4.470 0.000 0.000 0.229 226 S C 2.274 176.783 174.600 -0.151 0.000 1.021 226 S CA 1.046 59.163 58.200 -0.139 0.000 0.974 226 S CB -0.720 62.492 63.200 0.020 0.000 0.800 226 S HN 0.580 nan 8.310 nan 0.000 0.484 227 R N 0.664 121.109 120.500 -0.092 0.000 2.062 227 R HA 0.134 4.474 4.340 0.000 0.000 0.229 227 R C 2.506 178.748 176.300 -0.096 0.000 1.128 227 R CA 1.162 57.224 56.100 -0.064 0.000 0.960 227 R CB -0.485 29.807 30.300 -0.013 0.000 0.855 227 R HN 0.491 nan 8.270 nan 0.000 0.432 228 L N 0.555 121.702 121.223 -0.127 0.000 1.971 228 L HA -0.213 4.127 4.340 0.000 0.000 0.215 228 L C 2.459 179.195 176.870 -0.224 0.000 1.072 228 L CA 1.917 56.675 54.840 -0.138 0.000 0.758 228 L CB -0.610 41.372 42.059 -0.127 0.000 0.889 228 L HN 0.385 nan 8.230 nan 0.000 0.433 229 A N -0.169 122.382 122.820 -0.449 0.000 1.851 229 A HA -0.198 4.122 4.320 0.000 0.000 0.216 229 A C 2.303 179.757 177.584 -0.216 0.000 1.195 229 A CA 1.880 53.651 52.037 -0.443 0.000 0.622 229 A CB -1.579 16.979 19.000 -0.738 0.000 0.831 229 A HN 0.555 nan 8.150 nan 0.000 0.444 230 G N -0.645 108.044 108.800 -0.185 0.000 2.469 230 G HA2 -0.319 3.641 3.960 0.000 0.000 0.219 230 G HA3 -0.319 3.641 3.960 0.000 0.000 0.219 230 G C 1.729 176.638 174.900 0.016 0.000 1.150 230 G CA 1.558 46.616 45.100 -0.070 0.000 0.763 230 G HN 0.562 nan 8.290 nan 0.000 0.561 231 R N 0.383 120.873 120.500 -0.017 0.000 2.073 231 R HA 0.167 4.507 4.340 0.000 0.000 0.229 231 R C 2.515 178.830 176.300 0.024 0.000 1.120 231 R CA 0.925 57.029 56.100 0.008 0.000 0.967 231 R CB -0.602 29.696 30.300 -0.003 0.000 0.862 231 R HN 0.419 nan 8.270 nan 0.000 0.436 232 I N -0.129 120.450 120.570 0.015 0.000 2.127 232 I HA -0.334 3.836 4.170 0.000 0.000 0.241 232 I C 1.982 178.155 176.117 0.094 0.000 1.075 232 I CA 1.737 63.065 61.300 0.047 0.000 1.334 232 I CB -0.501 37.518 38.000 0.032 0.000 1.040 232 I HN 0.231 nan 8.210 nan 0.000 0.405 233 Y N 1.781 122.038 120.300 -0.071 0.000 2.069 233 Y HA -0.411 4.139 4.550 0.000 0.000 0.278 233 Y C 2.436 178.351 175.900 0.026 0.000 1.175 233 Y CA 2.354 60.377 58.100 -0.128 0.000 1.134 233 Y CB -0.561 37.706 38.460 -0.321 0.000 0.965 233 Y HN 0.301 nan 8.280 nan 0.000 0.498 234 D N -0.143 120.263 120.400 0.009 0.000 2.123 234 D HA -0.204 4.436 4.640 0.000 0.000 0.196 234 D C 1.998 178.259 176.300 -0.065 0.000 0.992 234 D CA 1.517 55.488 54.000 -0.047 0.000 0.833 234 D CB -0.135 40.694 40.800 0.048 0.000 0.954 234 D HN 0.503 nan 8.370 nan 0.000 0.455 235 A N -0.132 122.678 122.820 -0.017 0.000 2.067 235 A HA -0.024 4.296 4.320 0.000 0.000 0.217 235 A C 2.167 179.743 177.584 -0.012 0.000 1.156 235 A CA 1.957 53.989 52.037 -0.009 0.000 0.683 235 A CB -0.258 18.748 19.000 0.009 0.000 0.808 235 A HN 0.509 nan 8.150 nan 0.000 0.455 236 T N -3.715 110.844 114.554 0.009 0.000 3.286 236 T HA 0.347 4.697 4.350 0.000 0.000 0.237 236 T C 0.793 175.468 174.700 -0.041 0.000 0.969 236 T CA -0.181 61.924 62.100 0.010 0.000 1.298 236 T CB -0.539 68.380 68.868 0.086 0.000 1.053 236 T HN 0.006 nan 8.240 nan 0.000 0.402 237 F N 0.000 119.775 119.950 -0.292 0.000 2.286 237 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 237 F CA 0.000 57.779 58.000 -0.369 0.000 1.383 237 F CB 0.000 38.615 39.000 -0.642 0.000 1.145 237 F HN 0.000 nan 8.300 nan 0.000 0.574