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 2e7l_1_F DATA FIRST_RESID 1 DATA SEQUENCE GPHSMRYFET AVSRRGLGEP RYISVGYVDD KEFVRFDSDA ENPRYEPQVP DATA SEQUENCE WMEQEGPEYW ERITQVAKGQ EQWFRVNLRT LLGYYNQSAG GTHTLQRMYG DATA SEQUENCE cDVGSDGRLL RGYEQFAYDG CDYIALNEDL RTWTAADMAA QITRRKWEQA DATA SEQUENCE GAAEYYRAYL EGEcVEWLHR YLKNG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.775 174.900 -0.209 0.000 0.946 1 G CA 0.000 45.031 45.100 -0.115 0.000 0.502 2 P HA 0.419 nan 4.420 nan 0.000 0.274 2 P C -1.039 175.987 177.300 -0.456 0.000 1.231 2 P CA 0.077 63.054 63.100 -0.205 0.000 0.790 2 P CB 1.122 32.760 31.700 -0.103 0.000 0.951 3 H N -0.969 118.100 119.070 -0.001 0.000 2.977 3 H HA 0.534 5.090 4.556 -0.001 0.000 0.350 3 H C -0.334 174.988 175.328 -0.011 0.000 1.238 3 H CA -0.459 55.577 56.048 -0.020 0.000 1.124 3 H CB 2.177 31.905 29.762 -0.057 0.000 1.866 3 H HN 0.567 nan 8.280 nan 0.000 0.550 4 S N 0.679 116.463 115.700 0.141 0.000 2.579 4 S HA 0.645 5.115 4.470 -0.001 0.000 0.272 4 S C -0.933 173.712 174.600 0.074 0.000 1.141 4 S CA -0.924 57.332 58.200 0.093 0.000 0.843 4 S CB 2.738 65.984 63.200 0.075 0.000 1.122 4 S HN 0.602 nan 8.310 nan 0.000 0.468 5 M N 1.888 121.544 119.600 0.092 0.000 2.326 5 M HA 0.738 5.217 4.480 -0.001 0.000 0.292 5 M C -1.656 174.703 176.300 0.098 0.000 1.081 5 M CA -0.348 55.013 55.300 0.102 0.000 0.919 5 M CB 1.786 34.499 32.600 0.188 0.000 1.634 5 M HN 0.810 nan 8.290 nan 0.000 0.451 6 R N 2.925 123.437 120.500 0.019 0.000 2.574 6 R HA 0.554 4.893 4.340 -0.001 0.000 0.288 6 R C -2.364 173.813 176.300 -0.204 0.000 1.004 6 R CA -0.370 55.699 56.100 -0.052 0.000 0.895 6 R CB 1.450 31.753 30.300 0.005 0.000 1.191 6 R HN 0.671 nan 8.270 nan 0.000 0.444 7 Y N 3.165 123.289 120.300 -0.294 0.000 2.377 7 Y HA 0.530 5.079 4.550 -0.000 0.000 0.339 7 Y C -0.549 175.128 175.900 -0.373 0.000 1.011 7 Y CA -0.462 57.452 58.100 -0.310 0.000 1.093 7 Y CB 1.489 39.516 38.460 -0.722 0.000 1.201 7 Y HN 0.425 nan 8.280 nan 0.000 0.455 8 F N 1.985 122.005 119.950 0.116 0.000 2.477 8 F HA 0.437 4.964 4.527 -0.001 0.000 0.335 8 F C -0.278 175.571 175.800 0.081 0.000 1.130 8 F CA -0.785 57.273 58.000 0.096 0.000 0.948 8 F CB 1.481 40.550 39.000 0.114 0.000 1.154 8 F HN 0.380 nan 8.300 nan 0.000 0.439 9 E N 1.648 121.984 120.200 0.228 0.000 2.210 9 E HA 0.506 4.855 4.350 -0.001 0.000 0.266 9 E C -0.889 175.710 176.600 -0.002 0.000 0.883 9 E CA -0.804 55.650 56.400 0.090 0.000 0.761 9 E CB 2.573 32.496 29.700 0.371 0.000 1.156 9 E HN 0.445 nan 8.360 nan 0.000 0.412 10 T N 0.899 115.267 114.554 -0.311 0.000 2.933 10 T HA 0.690 5.039 4.350 -0.001 0.000 0.305 10 T C -1.865 172.619 174.700 -0.359 0.000 1.092 10 T CA -0.460 61.513 62.100 -0.211 0.000 1.008 10 T CB 1.311 70.157 68.868 -0.036 0.000 1.102 10 T HN 0.477 nan 8.240 nan 0.000 0.469 11 A N 3.646 126.347 122.820 -0.199 0.000 2.381 11 A HA 0.734 5.054 4.320 -0.001 0.000 0.299 11 A C -1.141 176.491 177.584 0.080 0.000 1.049 11 A CA -0.573 51.433 52.037 -0.051 0.000 0.715 11 A CB 1.555 20.565 19.000 0.017 0.000 1.222 11 A HN 0.779 nan 8.150 nan 0.000 0.428 12 V N 2.920 122.870 119.914 0.060 0.000 2.357 12 V HA 0.489 4.609 4.120 -0.001 0.000 0.284 12 V C 0.737 176.875 176.094 0.072 0.000 1.018 12 V CA -0.316 62.021 62.300 0.062 0.000 0.841 12 V CB 1.291 33.126 31.823 0.020 0.000 0.991 12 V HN 1.064 nan 8.190 nan 0.000 0.437 13 S N 5.500 121.258 115.700 0.095 0.000 2.580 13 S HA 0.472 4.942 4.470 -0.001 0.000 0.274 13 S C 0.267 174.897 174.600 0.050 0.000 1.329 13 S CA -0.654 57.600 58.200 0.090 0.000 1.036 13 S CB 0.679 63.956 63.200 0.128 0.000 0.919 13 S HN 0.913 nan 8.310 nan 0.000 0.515 14 R N 1.309 121.835 120.500 0.042 0.000 2.674 14 R HA 0.228 4.567 4.340 -0.001 0.000 0.270 14 R C -1.184 175.131 176.300 0.024 0.000 1.492 14 R CA -0.808 55.305 56.100 0.022 0.000 1.624 14 R CB -0.133 30.175 30.300 0.015 0.000 1.307 14 R HN 0.632 nan 8.270 nan 0.000 0.683 15 R N 0.664 121.183 120.500 0.031 0.000 2.474 15 R HA 0.115 4.455 4.340 -0.001 0.000 0.290 15 R C 1.197 177.508 176.300 0.019 0.000 0.918 15 R CA 1.044 57.162 56.100 0.031 0.000 1.130 15 R CB -1.009 29.315 30.300 0.039 0.000 0.881 15 R HN 0.733 nan 8.270 nan 0.000 0.416 16 G N 1.379 110.189 108.800 0.017 0.000 2.205 16 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.261 16 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.261 16 G C 0.279 175.184 174.900 0.009 0.000 0.980 16 G CA 0.272 45.379 45.100 0.012 0.000 0.632 16 G HN 0.524 nan 8.290 nan 0.000 0.533 17 L N 0.301 121.530 121.223 0.010 0.000 3.122 17 L HA 0.564 4.904 4.340 -0.001 0.000 0.274 17 L C 1.258 178.134 176.870 0.011 0.000 1.222 17 L CA 0.232 55.076 54.840 0.008 0.000 1.028 17 L CB 0.250 42.312 42.059 0.004 0.000 1.386 17 L HN 1.117 nan 8.230 nan 0.000 0.578 18 G N 0.075 108.884 108.800 0.015 0.000 2.483 18 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.521 18 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.521 18 G C -0.768 174.149 174.900 0.028 0.000 1.278 18 G CA -0.931 44.180 45.100 0.019 0.000 0.965 18 G HN -0.011 nan 8.290 nan 0.000 0.504 19 E N 0.663 120.884 120.200 0.034 0.000 2.392 19 E HA 0.412 4.761 4.350 -0.001 0.000 0.256 19 E C -2.003 174.633 176.600 0.061 0.000 1.145 19 E CA -1.178 55.251 56.400 0.048 0.000 0.929 19 E CB 0.097 29.828 29.700 0.051 0.000 0.998 19 E HN 0.275 nan 8.360 nan 0.000 0.442 20 P HA 0.034 nan 4.420 nan 0.000 0.266 20 P C -0.250 177.113 177.300 0.105 0.000 1.195 20 P CA 0.191 63.350 63.100 0.097 0.000 0.768 20 P CB 0.394 32.175 31.700 0.135 0.000 0.838 21 R N 2.930 123.477 120.500 0.078 0.000 2.347 21 R HA 0.205 4.545 4.340 -0.001 0.000 0.304 21 R C -1.086 175.272 176.300 0.096 0.000 1.072 21 R CA -0.191 55.952 56.100 0.071 0.000 0.980 21 R CB -0.148 30.164 30.300 0.020 0.000 0.986 21 R HN 0.481 nan 8.270 nan 0.000 0.448 22 Y N 6.009 126.314 120.300 0.010 0.000 2.328 22 Y HA 0.487 5.037 4.550 -0.000 0.000 0.336 22 Y C -1.202 174.726 175.900 0.047 0.000 0.960 22 Y CA -0.852 57.240 58.100 -0.013 0.000 1.134 22 Y CB 0.887 39.368 38.460 0.035 0.000 1.166 22 Y HN 0.487 nan 8.280 nan 0.000 0.464 23 I N 5.207 125.402 120.570 -0.625 0.000 2.498 23 I HA 0.398 4.568 4.170 -0.001 0.000 0.290 23 I C -0.762 174.987 176.117 -0.613 0.000 1.032 23 I CA -0.806 60.216 61.300 -0.464 0.000 1.073 23 I CB 2.142 40.007 38.000 -0.225 0.000 1.251 23 I HN 0.572 nan 8.210 nan 0.000 0.426 24 S N 5.470 120.960 115.700 -0.350 0.000 2.594 24 S HA 0.679 5.149 4.470 -0.001 0.000 0.296 24 S C -1.422 173.234 174.600 0.093 0.000 1.124 24 S CA -0.533 57.600 58.200 -0.112 0.000 1.011 24 S CB 1.744 64.942 63.200 -0.004 0.000 1.016 24 S HN 0.441 nan 8.310 nan 0.000 0.485 25 V N 4.606 124.612 119.914 0.153 0.000 2.656 25 V HA 0.927 5.047 4.120 -0.001 0.000 0.307 25 V C 0.176 176.289 176.094 0.033 0.000 1.051 25 V CA 0.007 62.339 62.300 0.053 0.000 0.893 25 V CB 1.492 33.283 31.823 -0.053 0.000 0.999 25 V HN 1.029 nan 8.190 nan 0.000 0.426 26 G N 4.890 113.550 108.800 -0.232 0.000 2.388 26 G HA2 0.672 4.632 3.960 -0.001 0.000 0.330 26 G HA3 0.672 4.632 3.960 -0.001 0.000 0.330 26 G C -1.863 172.874 174.900 -0.271 0.000 1.142 26 G CA -0.464 44.354 45.100 -0.469 0.000 0.908 26 G HN 0.691 nan 8.290 nan 0.000 0.473 27 Y N 0.351 120.706 120.300 0.091 0.000 2.425 27 Y HA 0.487 5.036 4.550 -0.001 0.000 0.344 27 Y C -0.126 175.778 175.900 0.007 0.000 0.969 27 Y CA -0.872 57.329 58.100 0.169 0.000 1.052 27 Y CB 2.866 41.383 38.460 0.096 0.000 1.215 27 Y HN 0.334 nan 8.280 nan 0.000 0.451 28 V N 3.431 123.360 119.914 0.024 0.000 2.384 28 V HA 0.228 4.347 4.120 -0.001 0.000 0.287 28 V C -0.646 175.487 176.094 0.065 0.000 1.020 28 V CA -0.975 61.261 62.300 -0.106 0.000 0.850 28 V CB 1.242 32.854 31.823 -0.352 0.000 0.987 28 V HN 0.917 nan 8.190 nan 0.000 0.436 29 D N 3.589 124.038 120.400 0.083 0.000 2.708 29 D HA -0.178 4.462 4.640 -0.001 0.000 0.236 29 D C 0.433 176.797 176.300 0.107 0.000 1.146 29 D CA 1.321 55.383 54.000 0.103 0.000 0.662 29 D CB -0.842 40.034 40.800 0.127 0.000 1.059 29 D HN 0.918 nan 8.370 nan 0.000 0.428 30 D N -1.575 118.900 120.400 0.124 0.000 2.945 30 D HA -0.222 4.417 4.640 -0.001 0.000 0.225 30 D C -0.030 176.408 176.300 0.231 0.000 1.158 30 D CA 1.111 55.168 54.000 0.095 0.000 0.805 30 D CB -1.011 39.786 40.800 -0.006 0.000 1.098 30 D HN 0.527 nan 8.370 nan 0.000 0.426 31 K N 0.694 121.287 120.400 0.321 0.000 2.450 31 K HA 0.267 4.587 4.320 -0.001 0.000 0.257 31 K C 0.091 176.872 176.600 0.302 0.000 0.953 31 K CA -0.584 55.883 56.287 0.302 0.000 0.844 31 K CB 2.186 34.815 32.500 0.215 0.000 1.103 31 K HN 0.070 nan 8.250 nan 0.000 0.429 32 E N 3.118 123.421 120.200 0.173 0.000 2.529 32 E HA -0.101 4.248 4.350 -0.001 0.000 0.259 32 E C -0.250 176.348 176.600 -0.003 0.000 0.966 32 E CA 0.276 56.529 56.400 -0.245 0.000 0.937 32 E CB 0.339 29.827 29.700 -0.354 0.000 0.923 32 E HN 0.581 nan 8.360 nan 0.000 0.468 33 F N 3.523 123.296 119.950 -0.295 0.000 2.834 33 F HA 0.392 4.919 4.527 -0.001 0.000 0.332 33 F C -0.656 175.008 175.800 -0.227 0.000 1.056 33 F CA -0.420 57.401 58.000 -0.298 0.000 1.178 33 F CB 0.427 39.224 39.000 -0.338 0.000 1.037 33 F HN 0.232 nan 8.300 nan 0.000 0.580 34 V N 1.338 120.825 119.914 -0.712 0.000 3.049 34 V HA 0.726 4.846 4.120 -0.001 0.000 0.309 34 V C -1.487 174.528 176.094 -0.131 0.000 1.148 34 V CA -0.739 61.290 62.300 -0.453 0.000 0.990 34 V CB 2.498 33.882 31.823 -0.732 0.000 1.039 34 V HN 0.424 nan 8.190 nan 0.000 0.430 35 R N 3.687 124.266 120.500 0.132 0.000 2.643 35 R HA 0.605 4.945 4.340 -0.001 0.000 0.269 35 R C -2.563 173.804 176.300 0.112 0.000 1.037 35 R CA -0.474 55.692 56.100 0.110 0.000 0.894 35 R CB 2.008 32.277 30.300 -0.051 0.000 1.238 35 R HN 0.652 nan 8.270 nan 0.000 0.459 36 F N 2.960 122.738 119.950 -0.286 0.000 2.561 36 F HA 0.476 5.002 4.527 -0.001 0.000 0.313 36 F C -1.597 174.031 175.800 -0.287 0.000 1.126 36 F CA -0.610 57.120 58.000 -0.451 0.000 0.918 36 F CB 2.028 40.402 39.000 -1.044 0.000 1.199 36 F HN 0.489 nan 8.300 nan 0.000 0.444 37 D N 2.715 122.713 120.400 -0.670 0.000 2.757 37 D HA 0.184 4.824 4.640 -0.001 0.000 0.249 37 D C 0.437 176.421 176.300 -0.526 0.000 1.168 37 D CA -0.033 53.727 54.000 -0.400 0.000 0.870 37 D CB 2.314 42.949 40.800 -0.276 0.000 1.411 37 D HN 0.576 nan 8.370 nan 0.000 0.525 38 S N 2.372 117.993 115.700 -0.132 0.000 2.447 38 S HA -0.125 4.344 4.470 -0.001 0.000 0.233 38 S C 0.865 175.418 174.600 -0.078 0.000 1.006 38 S CA 0.702 58.897 58.200 -0.008 0.000 0.957 38 S CB 0.123 63.475 63.200 0.253 0.000 0.773 38 S HN 0.356 nan 8.310 nan 0.000 0.507 39 D N 2.037 122.378 120.400 -0.099 0.000 2.328 39 D HA 0.448 5.088 4.640 -0.001 0.000 0.226 39 D C 0.654 176.888 176.300 -0.110 0.000 1.066 39 D CA 0.275 54.226 54.000 -0.080 0.000 0.861 39 D CB 0.202 40.967 40.800 -0.058 0.000 0.912 39 D HN 0.600 nan 8.370 nan 0.000 0.521 40 A N 0.787 123.505 122.820 -0.170 0.000 2.386 40 A HA 0.155 4.474 4.320 -0.001 0.000 0.248 40 A C 1.414 178.927 177.584 -0.119 0.000 1.082 40 A CA -0.259 51.682 52.037 -0.161 0.000 0.789 40 A CB 0.332 19.197 19.000 -0.225 0.000 1.025 40 A HN 0.243 nan 8.150 nan 0.000 0.490 41 E N 0.624 120.769 120.200 -0.091 0.000 2.268 41 E HA -0.149 4.201 4.350 -0.001 0.000 0.195 41 E C 0.307 176.870 176.600 -0.062 0.000 0.995 41 E CA 1.429 57.791 56.400 -0.064 0.000 0.836 41 E CB -0.059 29.611 29.700 -0.051 0.000 0.763 41 E HN 0.532 nan 8.360 nan 0.000 0.491 42 N N 1.105 119.754 118.700 -0.084 0.000 2.790 42 N HA 0.232 4.972 4.740 -0.001 0.000 0.256 42 N C -2.848 172.592 175.510 -0.117 0.000 1.409 42 N CA -2.389 50.617 53.050 -0.072 0.000 0.799 42 N CB 1.156 39.610 38.487 -0.054 0.000 1.170 42 N HN -0.134 nan 8.380 nan 0.000 0.507 43 P HA 0.161 nan 4.420 nan 0.000 0.265 43 P C -0.903 176.297 177.300 -0.166 0.000 1.222 43 P CA 0.266 63.166 63.100 -0.334 0.000 0.767 43 P CB 0.211 31.758 31.700 -0.255 0.000 0.801 44 R N 1.791 122.145 120.500 -0.244 0.000 2.629 44 R HA 0.415 4.755 4.340 -0.001 0.000 0.266 44 R C -1.279 175.133 176.300 0.186 0.000 1.051 44 R CA -0.999 55.186 56.100 0.142 0.000 0.895 44 R CB 0.411 30.779 30.300 0.114 0.000 1.246 44 R HN 0.051 nan 8.270 nan 0.000 0.459 45 Y N 1.432 122.012 120.300 0.466 0.000 2.610 45 Y HA 0.116 4.665 4.550 -0.001 0.000 0.332 45 Y C 0.165 176.156 175.900 0.152 0.000 1.201 45 Y CA 0.991 59.326 58.100 0.391 0.000 1.465 45 Y CB 0.884 39.617 38.460 0.455 0.000 1.283 45 Y HN 0.547 nan 8.280 nan 0.000 0.563 46 E N 5.249 125.560 120.200 0.185 0.000 2.317 46 E HA 0.320 4.670 4.350 -0.001 0.000 0.270 46 E C -2.688 173.782 176.600 -0.216 0.000 0.885 46 E CA -2.509 53.738 56.400 -0.255 0.000 0.760 46 E CB 1.864 31.435 29.700 -0.216 0.000 1.227 46 E HN 0.275 nan 8.360 nan 0.000 0.434 47 P HA -0.013 nan 4.420 nan 0.000 0.271 47 P C -0.282 176.910 177.300 -0.180 0.000 1.220 47 P CA 0.026 63.031 63.100 -0.159 0.000 0.768 47 P CB 0.948 32.538 31.700 -0.183 0.000 0.848 48 Q N 1.182 120.877 119.800 -0.176 0.000 2.356 48 Q HA 0.148 4.487 4.340 -0.001 0.000 0.205 48 Q C 0.654 176.547 176.000 -0.178 0.000 0.901 48 Q CA 0.374 56.078 55.803 -0.165 0.000 0.938 48 Q CB 0.304 28.948 28.738 -0.157 0.000 1.081 48 Q HN 0.464 nan 8.270 nan 0.000 0.517 49 V N -3.067 116.681 119.914 -0.276 0.000 3.007 49 V HA 0.459 4.578 4.120 -0.001 0.000 0.311 49 V C -2.183 173.700 176.094 -0.353 0.000 1.120 49 V CA -1.865 60.226 62.300 -0.350 0.000 0.980 49 V CB 1.970 33.439 31.823 -0.590 0.000 1.033 49 V HN -0.242 nan 8.190 nan 0.000 0.429 50 P HA -0.070 nan 4.420 nan 0.000 0.219 50 P C 1.411 178.720 177.300 0.014 0.000 1.150 50 P CA 1.579 64.644 63.100 -0.059 0.000 0.814 50 P CB -0.034 31.686 31.700 0.033 0.000 0.787 51 W N -1.687 119.663 121.300 0.083 0.000 2.825 51 W HA 0.140 4.800 4.660 -0.001 0.000 0.243 51 W C 0.840 177.438 176.519 0.130 0.000 1.293 51 W CA -0.084 57.316 57.345 0.091 0.000 1.403 51 W CB -1.239 28.264 29.460 0.072 0.000 1.134 51 W HN -0.152 nan 8.180 nan 0.000 0.666 52 M N 1.286 120.798 119.600 -0.148 0.000 2.556 52 M HA -0.010 4.470 4.480 -0.001 0.000 0.245 52 M C 1.516 177.965 176.300 0.249 0.000 1.128 52 M CA 0.965 56.277 55.300 0.021 0.000 1.069 52 M CB -0.676 31.845 32.600 -0.132 0.000 1.469 52 M HN -0.038 nan 8.290 nan 0.000 0.494 53 E N 1.245 121.543 120.200 0.163 0.000 2.418 53 E HA -0.139 4.211 4.350 -0.001 0.000 0.197 53 E C 1.532 178.272 176.600 0.235 0.000 1.026 53 E CA 0.748 57.258 56.400 0.185 0.000 0.862 53 E CB -0.052 29.686 29.700 0.063 0.000 0.799 53 E HN 0.634 nan 8.360 nan 0.000 0.518 54 Q N -0.023 119.906 119.800 0.214 0.000 2.373 54 Q HA 0.074 4.414 4.340 -0.001 0.000 0.206 54 Q C -0.355 175.743 176.000 0.162 0.000 0.942 54 Q CA 0.142 56.053 55.803 0.179 0.000 0.953 54 Q CB 0.195 29.029 28.738 0.160 0.000 1.022 54 Q HN -0.003 nan 8.270 nan 0.000 0.502 55 E N 1.594 121.905 120.200 0.184 0.000 2.227 55 E HA 0.299 4.648 4.350 -0.001 0.000 0.282 55 E C 0.103 176.855 176.600 0.252 0.000 1.015 55 E CA -0.141 56.280 56.400 0.034 0.000 0.823 55 E CB 1.455 30.833 29.700 -0.537 0.000 1.081 55 E HN 0.381 nan 8.360 nan 0.000 0.396 56 G N 2.950 111.868 108.800 0.196 0.000 2.651 56 G HA2 0.147 4.107 3.960 -0.001 0.000 0.260 56 G HA3 0.147 4.107 3.960 -0.001 0.000 0.260 56 G C -1.575 173.548 174.900 0.373 0.000 1.216 56 G CA -0.965 44.291 45.100 0.260 0.000 0.913 56 G HN 0.276 nan 8.290 nan 0.000 0.535 57 P HA -0.118 nan 4.420 nan 0.000 0.216 57 P C 1.724 179.198 177.300 0.291 0.000 1.150 57 P CA 1.031 64.339 63.100 0.346 0.000 0.843 57 P CB 0.278 32.105 31.700 0.212 0.000 0.787 58 E N -1.366 118.960 120.200 0.209 0.000 2.058 58 E HA -0.222 4.128 4.350 -0.001 0.000 0.194 58 E C 2.018 178.691 176.600 0.122 0.000 0.997 58 E CA 1.211 57.702 56.400 0.150 0.000 0.801 58 E CB -1.160 28.616 29.700 0.127 0.000 0.746 58 E HN 0.362 nan 8.360 nan 0.000 0.450 59 Y N 0.241 120.530 120.300 -0.019 0.000 2.040 59 Y HA -0.308 4.241 4.550 -0.000 0.000 0.275 59 Y C 2.180 177.929 175.900 -0.252 0.000 1.171 59 Y CA 2.353 60.333 58.100 -0.200 0.000 1.123 59 Y CB -0.774 37.478 38.460 -0.346 0.000 0.963 59 Y HN 0.047 nan 8.280 nan 0.000 0.493 60 W N 0.483 121.899 121.300 0.192 0.000 2.363 60 W HA -0.160 4.500 4.660 -0.001 0.000 0.296 60 W C 2.573 179.111 176.519 0.031 0.000 1.212 60 W CA 1.158 58.560 57.345 0.096 0.000 1.260 60 W CB -0.330 29.239 29.460 0.183 0.000 1.131 60 W HN 0.085 nan 8.180 nan 0.000 0.530 61 E N 0.617 120.955 120.200 0.230 0.000 2.072 61 E HA -0.168 4.181 4.350 -0.001 0.000 0.190 61 E C 2.124 178.758 176.600 0.055 0.000 0.982 61 E CA 1.012 57.501 56.400 0.149 0.000 0.803 61 E CB -0.288 29.488 29.700 0.127 0.000 0.755 61 E HN 0.295 nan 8.360 nan 0.000 0.453 62 R N 0.074 120.556 120.500 -0.030 0.000 2.073 62 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 62 R C 2.378 178.583 176.300 -0.159 0.000 1.134 62 R CA 1.185 57.226 56.100 -0.099 0.000 0.952 62 R CB -0.279 29.936 30.300 -0.141 0.000 0.850 62 R HN 0.067 nan 8.270 nan 0.000 0.433 63 I N 0.609 121.013 120.570 -0.277 0.000 2.394 63 I HA -0.184 3.986 4.170 -0.001 0.000 0.251 63 I C 1.859 178.025 176.117 0.081 0.000 1.136 63 I CA 1.500 62.614 61.300 -0.311 0.000 1.425 63 I CB -0.140 37.388 38.000 -0.786 0.000 1.079 63 I HN 0.195 nan 8.210 nan 0.000 0.425 64 T N -0.180 114.489 114.554 0.193 0.000 2.777 64 T HA -0.168 4.182 4.350 -0.001 0.000 0.266 64 T C 1.875 176.613 174.700 0.062 0.000 1.040 64 T CA 0.988 63.238 62.100 0.249 0.000 1.141 64 T CB -0.121 68.925 68.868 0.298 0.000 0.868 64 T HN 0.268 nan 8.240 nan 0.000 0.444 65 Q N 0.735 120.553 119.800 0.030 0.000 2.061 65 Q HA -0.071 4.269 4.340 -0.001 0.000 0.204 65 Q C 2.674 178.637 176.000 -0.062 0.000 0.984 65 Q CA 1.044 56.839 55.803 -0.012 0.000 0.846 65 Q CB -1.065 27.665 28.738 -0.014 0.000 0.902 65 Q HN 0.406 nan 8.270 nan 0.000 0.421 66 V N 1.346 121.215 119.914 -0.076 0.000 2.282 66 V HA -0.329 3.791 4.120 -0.001 0.000 0.249 66 V C 2.427 178.446 176.094 -0.125 0.000 1.057 66 V CA 2.034 64.275 62.300 -0.099 0.000 1.032 66 V CB -1.290 30.461 31.823 -0.120 0.000 0.645 66 V HN 0.378 nan 8.190 nan 0.000 0.447 67 A N -0.335 122.377 122.820 -0.180 0.000 1.908 67 A HA -0.239 4.081 4.320 -0.001 0.000 0.218 67 A C 2.274 179.550 177.584 -0.513 0.000 1.181 67 A CA 1.903 53.648 52.037 -0.486 0.000 0.627 67 A CB -0.462 17.783 19.000 -1.258 0.000 0.818 67 A HN 0.450 nan 8.150 nan 0.000 0.445 68 K N -0.550 119.669 120.400 -0.300 0.000 2.063 68 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 68 K C 2.129 178.652 176.600 -0.128 0.000 1.048 68 K CA 1.390 57.589 56.287 -0.147 0.000 0.928 68 K CB -1.150 31.329 32.500 -0.034 0.000 0.713 68 K HN 0.488 nan 8.250 nan 0.000 0.442 69 G N 1.657 110.394 108.800 -0.105 0.000 2.421 69 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 69 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 69 G C 1.495 176.375 174.900 -0.034 0.000 1.171 69 G CA 0.348 45.416 45.100 -0.052 0.000 0.775 69 G HN 0.236 nan 8.290 nan 0.000 0.543 70 Q N 0.339 120.078 119.800 -0.101 0.000 2.096 70 Q HA -0.111 4.228 4.340 -0.001 0.000 0.204 70 Q C 2.315 178.304 176.000 -0.018 0.000 0.982 70 Q CA 1.265 57.062 55.803 -0.009 0.000 0.850 70 Q CB -0.488 28.253 28.738 0.006 0.000 0.901 70 Q HN 0.665 nan 8.270 nan 0.000 0.422 71 E N 0.120 120.043 120.200 -0.462 0.000 2.070 71 E HA -0.225 4.125 4.350 -0.001 0.000 0.197 71 E C 1.986 178.602 176.600 0.027 0.000 1.004 71 E CA 1.094 57.292 56.400 -0.336 0.000 0.805 71 E CB 0.253 29.785 29.700 -0.279 0.000 0.744 71 E HN 0.295 nan 8.360 nan 0.000 0.451 72 Q N -0.524 119.290 119.800 0.024 0.000 2.084 72 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 72 Q C 1.770 177.824 176.000 0.090 0.000 0.978 72 Q CA 1.290 57.124 55.803 0.053 0.000 0.844 72 Q CB -0.757 27.999 28.738 0.030 0.000 0.898 72 Q HN 0.475 nan 8.270 nan 0.000 0.426 73 W N 0.651 121.927 121.300 -0.041 0.000 2.318 73 W HA -0.241 4.418 4.660 -0.001 0.000 0.313 73 W C 1.802 178.257 176.519 -0.106 0.000 1.221 73 W CA 1.613 58.902 57.345 -0.093 0.000 1.266 73 W CB -0.516 28.862 29.460 -0.137 0.000 1.150 73 W HN 0.073 nan 8.180 nan 0.000 0.496 74 F N 0.412 120.516 119.950 0.256 0.000 2.171 74 F HA -0.156 4.371 4.527 -0.000 0.000 0.300 74 F C 2.520 178.288 175.800 -0.053 0.000 1.090 74 F CA 2.148 60.233 58.000 0.142 0.000 1.293 74 F CB -0.840 38.363 39.000 0.339 0.000 1.013 74 F HN -0.213 nan 8.300 nan 0.000 0.486 75 R N 0.097 120.673 120.500 0.126 0.000 2.073 75 R HA -0.143 4.197 4.340 -0.001 0.000 0.234 75 R C 2.298 178.541 176.300 -0.095 0.000 1.134 75 R CA 1.929 58.049 56.100 0.032 0.000 0.952 75 R CB -1.125 29.193 30.300 0.031 0.000 0.850 75 R HN 0.370 nan 8.270 nan 0.000 0.433 76 V N -0.504 119.298 119.914 -0.186 0.000 2.358 76 V HA -0.170 3.949 4.120 -0.001 0.000 0.246 76 V C 1.287 177.136 176.094 -0.408 0.000 1.047 76 V CA 2.043 64.184 62.300 -0.265 0.000 1.035 76 V CB -0.657 31.012 31.823 -0.257 0.000 0.658 76 V HN 0.180 nan 8.190 nan 0.000 0.452 77 N N 0.600 118.917 118.700 -0.639 0.000 2.270 77 N HA 0.101 4.841 4.740 -0.001 0.000 0.181 77 N C 1.739 176.919 175.510 -0.550 0.000 1.016 77 N CA 1.301 53.868 53.050 -0.805 0.000 0.870 77 N CB -0.396 37.168 38.487 -1.538 0.000 0.979 77 N HN 0.449 nan 8.380 nan 0.000 0.431 78 L N 0.433 121.467 121.223 -0.314 0.000 2.042 78 L HA -0.145 4.195 4.340 -0.001 0.000 0.210 78 L C 2.461 179.213 176.870 -0.196 0.000 1.076 78 L CA 1.195 55.948 54.840 -0.145 0.000 0.749 78 L CB -0.211 41.877 42.059 0.050 0.000 0.893 78 L HN 0.175 nan 8.230 nan 0.000 0.432 79 R N -0.837 119.542 120.500 -0.201 0.000 2.096 79 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 79 R C 2.250 178.379 176.300 -0.285 0.000 1.127 79 R CA 1.874 57.859 56.100 -0.191 0.000 0.968 79 R CB -0.291 29.916 30.300 -0.155 0.000 0.861 79 R HN 0.335 nan 8.270 nan 0.000 0.440 80 T N 1.334 115.637 114.554 -0.417 0.000 2.746 80 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 80 T C 1.746 175.993 174.700 -0.754 0.000 1.039 80 T CA 1.024 62.764 62.100 -0.599 0.000 1.142 80 T CB -0.069 68.356 68.868 -0.738 0.000 0.866 80 T HN 0.172 nan 8.240 nan 0.000 0.444 81 L N 0.381 121.202 121.223 -0.671 0.000 2.141 81 L HA 0.009 4.349 4.340 -0.001 0.000 0.209 81 L C 2.443 179.172 176.870 -0.234 0.000 1.094 81 L CA 0.855 55.338 54.840 -0.594 0.000 0.763 81 L CB -0.647 40.814 42.059 -0.997 0.000 0.908 81 L HN 0.264 nan 8.230 nan 0.000 0.437 82 L N -0.228 120.873 121.223 -0.203 0.000 2.081 82 L HA -0.189 4.151 4.340 -0.001 0.000 0.212 82 L C 2.607 179.463 176.870 -0.023 0.000 1.080 82 L CA 1.547 56.333 54.840 -0.090 0.000 0.754 82 L CB -1.042 40.962 42.059 -0.092 0.000 0.893 82 L HN 0.336 nan 8.230 nan 0.000 0.433 83 G N -1.574 107.180 108.800 -0.076 0.000 2.396 83 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.214 83 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.214 83 G C 1.326 176.267 174.900 0.070 0.000 1.166 83 G CA 0.123 45.212 45.100 -0.018 0.000 0.793 83 G HN 0.177 nan 8.290 nan 0.000 0.533 84 Y N -0.107 120.099 120.300 -0.156 0.000 2.256 84 Y HA -0.062 4.488 4.550 -0.001 0.000 0.288 84 Y C 1.948 177.643 175.900 -0.342 0.000 1.155 84 Y CA 0.231 58.165 58.100 -0.277 0.000 1.203 84 Y CB -0.572 37.650 38.460 -0.397 0.000 0.980 84 Y HN 0.325 nan 8.280 nan 0.000 0.530 85 Y N -0.686 119.687 120.300 0.120 0.000 2.467 85 Y HA 0.161 4.710 4.550 -0.000 0.000 0.250 85 Y C 0.841 176.783 175.900 0.070 0.000 1.155 85 Y CA -0.432 57.730 58.100 0.104 0.000 1.249 85 Y CB -0.206 38.346 38.460 0.153 0.000 1.146 85 Y HN 0.027 nan 8.280 nan 0.000 0.524 86 N N 1.907 120.694 118.700 0.146 0.000 2.688 86 N HA -0.246 4.493 4.740 -0.001 0.000 0.258 86 N C -1.023 174.554 175.510 0.111 0.000 1.016 86 N CA 0.628 53.737 53.050 0.098 0.000 0.747 86 N CB -0.893 37.638 38.487 0.073 0.000 0.895 86 N HN 0.508 nan 8.380 nan 0.000 0.543 87 Q N -0.120 119.743 119.800 0.106 0.000 2.266 87 Q HA 0.439 4.779 4.340 -0.001 0.000 0.261 87 Q C 0.020 176.072 176.000 0.087 0.000 0.985 87 Q CA -0.748 55.120 55.803 0.108 0.000 0.873 87 Q CB 1.578 30.368 28.738 0.088 0.000 1.306 87 Q HN 0.389 nan 8.270 nan 0.000 0.447 88 S N 0.584 116.349 115.700 0.108 0.000 2.568 88 S HA 0.162 4.632 4.470 -0.001 0.000 0.282 88 S C 0.765 175.428 174.600 0.105 0.000 1.338 88 S CA 0.250 58.502 58.200 0.088 0.000 1.045 88 S CB 0.725 63.972 63.200 0.079 0.000 0.873 88 S HN 0.732 nan 8.310 nan 0.000 0.516 89 A N 3.674 126.536 122.820 0.071 0.000 2.235 89 A HA 0.257 4.577 4.320 -0.001 0.000 0.208 89 A C 1.885 179.516 177.584 0.079 0.000 1.172 89 A CA 0.857 52.938 52.037 0.074 0.000 0.786 89 A CB -0.892 18.132 19.000 0.040 0.000 0.804 89 A HN 1.018 nan 8.150 nan 0.000 0.479 90 G N -0.247 108.596 108.800 0.070 0.000 2.572 90 G HA2 0.323 4.283 3.960 -0.001 0.000 0.216 90 G HA3 0.323 4.283 3.960 -0.001 0.000 0.216 90 G C 0.775 175.701 174.900 0.044 0.000 1.133 90 G CA 0.670 45.800 45.100 0.049 0.000 0.791 90 G HN 0.705 nan 8.290 nan 0.000 0.538 91 G N -0.875 107.967 108.800 0.070 0.000 2.412 91 G HA2 0.437 4.396 3.960 -0.001 0.000 0.318 91 G HA3 0.437 4.396 3.960 -0.001 0.000 0.318 91 G C -0.395 174.472 174.900 -0.054 0.000 1.146 91 G CA -0.143 44.950 45.100 -0.012 0.000 0.882 91 G HN 0.092 nan 8.290 nan 0.000 0.501 92 T N 0.028 114.474 114.554 -0.181 0.000 2.913 92 T HA 0.454 4.804 4.350 -0.001 0.000 0.297 92 T C -0.441 173.980 174.700 -0.464 0.000 1.029 92 T CA -0.204 61.794 62.100 -0.170 0.000 1.104 92 T CB 0.136 68.933 68.868 -0.119 0.000 0.964 92 T HN 0.488 nan 8.240 nan 0.000 0.532 93 H N 1.435 120.499 119.070 -0.010 0.000 3.016 93 H HA 0.415 4.971 4.556 -0.000 0.000 0.362 93 H C -0.816 174.510 175.328 -0.004 0.000 1.233 93 H CA -0.648 55.364 56.048 -0.060 0.000 1.124 93 H CB 2.181 31.948 29.762 0.007 0.000 1.850 93 H HN 0.560 nan 8.280 nan 0.000 0.549 94 T N 2.306 116.898 114.554 0.065 0.000 2.861 94 T HA 0.361 4.710 4.350 -0.001 0.000 0.287 94 T C -0.881 173.970 174.700 0.253 0.000 1.003 94 T CA -0.637 61.536 62.100 0.120 0.000 0.977 94 T CB 1.607 70.501 68.868 0.044 0.000 0.996 94 T HN 0.205 nan 8.240 nan 0.000 0.448 95 L N 3.269 124.714 121.223 0.371 0.000 2.381 95 L HA 0.615 4.955 4.340 -0.001 0.000 0.274 95 L C -0.692 176.531 176.870 0.588 0.000 0.988 95 L CA -0.353 54.812 54.840 0.543 0.000 0.824 95 L CB 1.820 44.252 42.059 0.622 0.000 1.263 95 L HN 0.713 nan 8.230 nan 0.000 0.410 96 Q N 4.678 124.815 119.800 0.562 0.000 2.365 96 Q HA 0.586 4.926 4.340 -0.001 0.000 0.269 96 Q C -1.374 174.960 176.000 0.557 0.000 1.061 96 Q CA -0.862 55.239 55.803 0.496 0.000 0.816 96 Q CB 1.964 30.903 28.738 0.335 0.000 1.325 96 Q HN 0.747 nan 8.270 nan 0.000 0.446 97 R N 4.012 124.800 120.500 0.479 0.000 2.621 97 R HA 0.560 4.899 4.340 -0.001 0.000 0.292 97 R C -1.564 174.731 176.300 -0.007 0.000 0.969 97 R CA -0.530 55.642 56.100 0.119 0.000 0.887 97 R CB 1.791 32.211 30.300 0.200 0.000 1.180 97 R HN 0.758 nan 8.270 nan 0.000 0.450 98 M N 5.239 124.715 119.600 -0.206 0.000 2.393 98 M HA 0.381 4.860 4.480 -0.001 0.000 0.299 98 M C -1.988 174.207 176.300 -0.175 0.000 1.103 98 M CA -0.760 54.311 55.300 -0.382 0.000 0.910 98 M CB 1.896 34.102 32.600 -0.656 0.000 1.659 98 M HN 0.789 nan 8.290 nan 0.000 0.445 99 Y N 2.051 122.253 120.300 -0.163 0.000 2.655 99 Y HA 0.954 5.504 4.550 -0.000 0.000 0.336 99 Y C -0.563 175.425 175.900 0.148 0.000 1.154 99 Y CA -0.175 57.930 58.100 0.008 0.000 1.055 99 Y CB 1.081 39.544 38.460 0.005 0.000 1.295 99 Y HN 0.922 nan 8.280 nan 0.000 0.465 100 G N -0.661 108.431 108.800 0.486 0.000 2.339 100 G HA2 0.426 4.386 3.960 -0.001 0.000 0.275 100 G HA3 0.426 4.386 3.960 -0.001 0.000 0.275 100 G C -1.689 173.445 174.900 0.390 0.000 1.323 100 G CA -0.476 44.889 45.100 0.442 0.000 0.927 100 G HN 1.752 nan 8.290 nan 0.000 0.486 101 c N -0.736 118.039 118.600 0.293 0.000 2.686 101 c HA 0.827 5.396 4.570 -0.001 0.000 0.318 101 c C -1.218 172.989 174.090 0.195 0.000 1.160 101 c CA -1.337 55.133 56.329 0.235 0.000 1.396 101 c CB 1.483 44.070 42.510 0.129 0.000 1.924 101 c HN 0.722 nan 8.230 nan 0.000 0.471 102 D N 1.923 122.450 120.400 0.212 0.000 2.177 102 D HA 0.585 5.225 4.640 -0.001 0.000 0.247 102 D C 0.130 176.485 176.300 0.091 0.000 1.063 102 D CA -0.013 54.077 54.000 0.150 0.000 0.867 102 D CB 2.055 42.968 40.800 0.187 0.000 1.168 102 D HN 0.870 nan 8.370 nan 0.000 0.445 103 V N -1.035 118.921 119.914 0.071 0.000 2.864 103 V HA 0.934 5.054 4.120 -0.001 0.000 0.314 103 V C 0.584 176.717 176.094 0.064 0.000 1.073 103 V CA -0.839 61.500 62.300 0.065 0.000 0.956 103 V CB 1.579 33.439 31.823 0.061 0.000 1.023 103 V HN 0.476 nan 8.190 nan 0.000 0.435 104 G N 1.504 110.339 108.800 0.059 0.000 2.563 104 G HA2 0.408 4.368 3.960 -0.001 0.000 0.283 104 G HA3 0.408 4.368 3.960 -0.001 0.000 0.283 104 G C 1.023 175.952 174.900 0.049 0.000 1.309 104 G CA 0.065 45.188 45.100 0.037 0.000 1.022 104 G HN 1.509 nan 8.290 nan 0.000 0.501 105 S N -0.450 115.263 115.700 0.021 0.000 2.419 105 S HA -0.186 4.283 4.470 -0.001 0.000 0.235 105 S C 1.550 176.175 174.600 0.042 0.000 1.019 105 S CA 1.786 60.001 58.200 0.024 0.000 0.982 105 S CB -0.304 62.896 63.200 -0.000 0.000 0.789 105 S HN 0.687 nan 8.310 nan 0.000 0.490 106 D N 0.935 121.355 120.400 0.033 0.000 2.363 106 D HA 0.211 4.850 4.640 -0.001 0.000 0.226 106 D C 1.395 177.717 176.300 0.036 0.000 1.020 106 D CA 0.612 54.625 54.000 0.022 0.000 0.892 106 D CB -0.988 39.818 40.800 0.009 0.000 0.900 106 D HN 0.607 nan 8.370 nan 0.000 0.531 107 G N -0.072 108.791 108.800 0.105 0.000 2.148 107 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.254 107 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.254 107 G C 0.174 175.217 174.900 0.238 0.000 0.981 107 G CA 0.128 45.359 45.100 0.220 0.000 0.670 107 G HN 0.526 nan 8.290 nan 0.000 0.528 108 R N -1.049 119.521 120.500 0.118 0.000 2.787 108 R HA 0.679 5.018 4.340 -0.001 0.000 0.271 108 R C 0.320 176.656 176.300 0.061 0.000 0.993 108 R CA -1.175 54.973 56.100 0.080 0.000 0.993 108 R CB 1.319 31.638 30.300 0.033 0.000 1.155 108 R HN 0.245 nan 8.270 nan 0.000 0.486 109 L N 2.473 123.720 121.223 0.041 0.000 2.706 109 L HA -0.122 4.218 4.340 -0.001 0.000 0.282 109 L C 0.476 177.356 176.870 0.017 0.000 1.219 109 L CA 0.855 55.710 54.840 0.024 0.000 0.935 109 L CB 0.201 42.262 42.059 0.003 0.000 1.204 109 L HN 0.712 nan 8.230 nan 0.000 0.491 110 L N 4.164 125.402 121.223 0.024 0.000 2.269 110 L HA 0.287 4.626 4.340 -0.001 0.000 0.200 110 L C 0.582 177.443 176.870 -0.014 0.000 1.069 110 L CA 0.240 55.089 54.840 0.015 0.000 0.804 110 L CB 0.054 42.135 42.059 0.035 0.000 0.987 110 L HN 0.685 nan 8.230 nan 0.000 0.468 111 R N -0.380 120.108 120.500 -0.020 0.000 2.536 111 R HA 0.373 4.712 4.340 -0.001 0.000 0.269 111 R C -1.093 175.104 176.300 -0.172 0.000 1.113 111 R CA -0.104 55.910 56.100 -0.144 0.000 0.948 111 R CB 1.887 32.083 30.300 -0.175 0.000 1.237 111 R HN 0.196 nan 8.270 nan 0.000 0.441 112 G N 2.298 110.946 108.800 -0.253 0.000 2.410 112 G HA2 0.621 4.581 3.960 -0.001 0.000 0.330 112 G HA3 0.621 4.581 3.960 -0.001 0.000 0.330 112 G C -1.380 173.307 174.900 -0.354 0.000 1.142 112 G CA -0.170 44.849 45.100 -0.136 0.000 0.902 112 G HN 0.381 nan 8.290 nan 0.000 0.491 113 Y N -0.489 119.858 120.300 0.078 0.000 2.499 113 Y HA 0.605 5.155 4.550 -0.001 0.000 0.347 113 Y C -0.066 175.881 175.900 0.079 0.000 0.987 113 Y CA -0.892 57.243 58.100 0.060 0.000 1.044 113 Y CB 3.082 41.562 38.460 0.033 0.000 1.245 113 Y HN 0.524 nan 8.280 nan 0.000 0.461 114 E N 2.831 123.141 120.200 0.184 0.000 2.565 114 E HA 0.245 4.594 4.350 -0.001 0.000 0.343 114 E C -1.787 174.886 176.600 0.120 0.000 0.968 114 E CA -0.534 55.905 56.400 0.065 0.000 0.773 114 E CB 0.693 30.363 29.700 -0.050 0.000 1.513 114 E HN 0.624 nan 8.360 nan 0.000 0.384 115 Q N 2.280 122.050 119.800 -0.050 0.000 2.416 115 Q HA 0.667 5.007 4.340 -0.001 0.000 0.281 115 Q C -1.120 174.771 176.000 -0.182 0.000 1.067 115 Q CA -1.001 54.848 55.803 0.077 0.000 0.809 115 Q CB 1.735 30.583 28.738 0.183 0.000 1.418 115 Q HN 0.239 nan 8.270 nan 0.000 0.411 116 F N 0.095 120.243 119.950 0.328 0.000 2.565 116 F HA 0.833 5.360 4.527 -0.000 0.000 0.313 116 F C -0.522 175.498 175.800 0.368 0.000 1.091 116 F CA -0.700 57.510 58.000 0.350 0.000 0.915 116 F CB 2.668 41.893 39.000 0.375 0.000 1.208 116 F HN 0.818 nan 8.300 nan 0.000 0.453 117 A N 2.072 125.203 122.820 0.517 0.000 2.414 117 A HA 0.722 5.042 4.320 -0.001 0.000 0.306 117 A C -2.406 175.443 177.584 0.442 0.000 1.054 117 A CA -0.627 51.669 52.037 0.432 0.000 0.724 117 A CB 1.210 20.399 19.000 0.315 0.000 1.267 117 A HN 0.666 nan 8.150 nan 0.000 0.418 118 Y N 1.448 121.883 120.300 0.225 0.000 2.350 118 Y HA 0.446 4.995 4.550 -0.000 0.000 0.338 118 Y C -0.146 175.809 175.900 0.092 0.000 0.961 118 Y CA -0.879 57.295 58.100 0.124 0.000 1.100 118 Y CB 1.153 39.636 38.460 0.038 0.000 1.179 118 Y HN 0.904 nan 8.280 nan 0.000 0.454 119 D N 4.263 124.502 120.400 -0.268 0.000 2.811 119 D HA -0.186 4.453 4.640 -0.001 0.000 0.231 119 D C 1.174 177.422 176.300 -0.086 0.000 1.157 119 D CA 2.009 55.843 54.000 -0.277 0.000 0.716 119 D CB -1.194 39.317 40.800 -0.482 0.000 1.077 119 D HN 1.234 nan 8.370 nan 0.000 0.428 120 G N -2.049 106.762 108.800 0.018 0.000 2.159 120 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.256 120 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.256 120 G C 0.487 175.437 174.900 0.083 0.000 0.977 120 G CA 0.373 45.505 45.100 0.054 0.000 0.652 120 G HN 0.621 nan 8.290 nan 0.000 0.531 121 C N 0.931 120.297 119.300 0.110 0.000 2.411 121 C HA 0.614 5.074 4.460 -0.001 0.000 0.330 121 C C 0.332 175.460 174.990 0.230 0.000 1.224 121 C CA -1.210 57.895 59.018 0.145 0.000 1.770 121 C CB 1.350 29.162 27.740 0.120 0.000 2.297 121 C HN 0.465 nan 8.230 nan 0.000 0.507 122 D N 0.352 120.880 120.400 0.213 0.000 2.506 122 D HA 0.028 4.667 4.640 -0.001 0.000 0.234 122 D C -0.044 176.455 176.300 0.332 0.000 1.143 122 D CA 0.663 54.815 54.000 0.255 0.000 0.871 122 D CB 0.488 41.402 40.800 0.191 0.000 1.190 122 D HN 0.723 nan 8.370 nan 0.000 0.459 123 Y N 1.994 122.441 120.300 0.245 0.000 2.891 123 Y HA 0.389 4.939 4.550 -0.001 0.000 0.228 123 Y C 0.115 176.123 175.900 0.180 0.000 1.000 123 Y CA -0.187 58.052 58.100 0.232 0.000 1.491 123 Y CB 0.618 39.240 38.460 0.269 0.000 1.394 123 Y HN 0.402 nan 8.280 nan 0.000 0.477 124 I N 1.002 121.764 120.570 0.319 0.000 2.769 124 I HA 0.707 4.876 4.170 -0.001 0.000 0.298 124 I C -1.715 174.684 176.117 0.470 0.000 1.128 124 I CA -1.021 60.411 61.300 0.219 0.000 1.031 124 I CB 2.096 40.073 38.000 -0.038 0.000 1.235 124 I HN 0.243 nan 8.210 nan 0.000 0.423 125 A N 6.294 129.411 122.820 0.495 0.000 2.486 125 A HA 0.638 4.958 4.320 -0.001 0.000 0.300 125 A C -1.742 176.153 177.584 0.518 0.000 1.048 125 A CA -0.532 51.796 52.037 0.485 0.000 0.696 125 A CB 1.600 20.779 19.000 0.299 0.000 1.278 125 A HN 0.618 nan 8.150 nan 0.000 0.405 126 L N 2.313 123.730 121.223 0.324 0.000 2.361 126 L HA 0.254 4.594 4.340 -0.001 0.000 0.278 126 L C 0.326 177.130 176.870 -0.110 0.000 1.113 126 L CA 0.253 54.981 54.840 -0.187 0.000 0.849 126 L CB -0.429 41.425 42.059 -0.342 0.000 1.155 126 L HN 0.783 nan 8.230 nan 0.000 0.452 127 N N 3.082 121.692 118.700 -0.151 0.000 2.340 127 N HA -0.049 4.691 4.740 -0.001 0.000 0.236 127 N C 0.808 176.234 175.510 -0.141 0.000 1.296 127 N CA 0.283 53.276 53.050 -0.094 0.000 0.896 127 N CB 0.414 38.859 38.487 -0.070 0.000 1.127 127 N HN 0.750 nan 8.380 nan 0.000 0.442 128 E N 0.692 120.823 120.200 -0.116 0.000 2.209 128 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 128 E C 0.732 177.256 176.600 -0.125 0.000 0.993 128 E CA 1.584 57.898 56.400 -0.144 0.000 0.819 128 E CB 0.025 29.661 29.700 -0.106 0.000 0.745 128 E HN 0.668 nan 8.360 nan 0.000 0.477 129 D N 0.070 120.408 120.400 -0.105 0.000 2.264 129 D HA -0.197 4.443 4.640 -0.001 0.000 0.208 129 D C 0.887 177.122 176.300 -0.109 0.000 0.966 129 D CA 0.402 54.348 54.000 -0.090 0.000 0.864 129 D CB -0.114 40.644 40.800 -0.071 0.000 0.933 129 D HN 0.223 nan 8.370 nan 0.000 0.499 130 L N -1.483 119.645 121.223 -0.157 0.000 4.089 130 L HA -0.231 4.109 4.340 -0.001 0.000 0.408 130 L C 0.873 177.642 176.870 -0.168 0.000 1.184 130 L CA 0.600 55.339 54.840 -0.169 0.000 0.947 130 L CB -1.949 40.050 42.059 -0.101 0.000 2.066 130 L HN 0.265 nan 8.230 nan 0.000 0.851 131 R N -2.158 118.225 120.500 -0.195 0.000 2.635 131 R HA 0.285 4.625 4.340 -0.001 0.000 0.241 131 R C 0.644 176.838 176.300 -0.178 0.000 0.941 131 R CA 0.869 56.888 56.100 -0.136 0.000 1.014 131 R CB 0.984 31.247 30.300 -0.062 0.000 1.517 131 R HN 0.496 nan 8.270 nan 0.000 0.594 132 T N -2.536 111.865 114.554 -0.255 0.000 2.916 132 T HA 0.588 4.938 4.350 -0.001 0.000 0.292 132 T C -1.162 173.346 174.700 -0.320 0.000 1.064 132 T CA -0.755 61.234 62.100 -0.184 0.000 1.011 132 T CB 1.740 70.597 68.868 -0.020 0.000 1.152 132 T HN 0.091 nan 8.240 nan 0.000 0.510 133 W N 0.054 121.425 121.300 0.119 0.000 2.706 133 W HA 0.606 5.265 4.660 -0.000 0.000 0.346 133 W C -0.419 176.148 176.519 0.079 0.000 1.071 133 W CA -0.742 56.681 57.345 0.131 0.000 1.206 133 W CB 2.220 31.779 29.460 0.166 0.000 1.413 133 W HN 0.620 nan 8.180 nan 0.000 0.542 134 T N 2.430 117.192 114.554 0.347 0.000 2.791 134 T HA 0.628 4.977 4.350 -0.001 0.000 0.288 134 T C -0.567 174.229 174.700 0.160 0.000 0.999 134 T CA -0.471 61.749 62.100 0.200 0.000 0.952 134 T CB 0.780 69.739 68.868 0.152 0.000 0.938 134 T HN 0.473 nan 8.240 nan 0.000 0.444 135 A N 2.197 125.055 122.820 0.064 0.000 2.273 135 A HA 0.762 5.082 4.320 -0.001 0.000 0.315 135 A C 1.336 178.888 177.584 -0.052 0.000 1.256 135 A CA -0.570 51.428 52.037 -0.064 0.000 0.851 135 A CB 0.569 19.472 19.000 -0.162 0.000 1.172 135 A HN 0.938 nan 8.150 nan 0.000 0.508 136 A N 2.498 125.292 122.820 -0.043 0.000 1.940 136 A HA 0.128 4.448 4.320 -0.001 0.000 0.219 136 A C 0.861 178.452 177.584 0.012 0.000 1.176 136 A CA 2.188 54.237 52.037 0.020 0.000 0.631 136 A CB -0.463 18.584 19.000 0.080 0.000 0.814 136 A HN 0.942 nan 8.150 nan 0.000 0.446 137 D N -4.859 115.521 120.400 -0.032 0.000 2.867 137 D HA 0.379 5.019 4.640 -0.001 0.000 0.308 137 D C 0.631 176.878 176.300 -0.087 0.000 1.202 137 D CA -0.374 53.621 54.000 -0.007 0.000 1.035 137 D CB 0.056 40.916 40.800 0.101 0.000 1.427 137 D HN -0.079 nan 8.370 nan 0.000 0.570 138 M N -0.075 119.479 119.600 -0.077 0.000 2.132 138 M HA 0.022 4.502 4.480 -0.001 0.000 0.263 138 M C 1.886 178.036 176.300 -0.250 0.000 1.065 138 M CA 2.133 57.349 55.300 -0.139 0.000 1.122 138 M CB -0.297 32.239 32.600 -0.107 0.000 1.365 138 M HN 0.582 nan 8.290 nan 0.000 0.411 139 A N 0.142 122.780 122.820 -0.303 0.000 1.883 139 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 139 A C 2.261 179.598 177.584 -0.411 0.000 1.186 139 A CA 2.009 53.768 52.037 -0.463 0.000 0.624 139 A CB -1.306 17.298 19.000 -0.660 0.000 0.822 139 A HN 0.630 nan 8.150 nan 0.000 0.444 140 A N -1.340 121.209 122.820 -0.453 0.000 2.070 140 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 140 A C 2.042 179.320 177.584 -0.510 0.000 1.159 140 A CA 1.737 53.277 52.037 -0.828 0.000 0.656 140 A CB -0.420 17.971 19.000 -1.015 0.000 0.800 140 A HN 0.616 nan 8.150 nan 0.000 0.453 141 Q N -0.444 119.145 119.800 -0.353 0.000 2.172 141 Q HA -0.011 4.328 4.340 -0.001 0.000 0.200 141 Q C 1.790 177.625 176.000 -0.275 0.000 0.964 141 Q CA 1.174 56.821 55.803 -0.260 0.000 0.855 141 Q CB -0.307 28.322 28.738 -0.182 0.000 0.918 141 Q HN 0.772 nan 8.270 nan 0.000 0.444 142 I N -0.257 120.101 120.570 -0.352 0.000 2.151 142 I HA -0.356 3.814 4.170 -0.001 0.000 0.243 142 I C 2.010 177.943 176.117 -0.307 0.000 1.080 142 I CA 1.487 62.569 61.300 -0.364 0.000 1.339 142 I CB -0.510 37.116 38.000 -0.624 0.000 1.039 142 I HN 0.226 nan 8.210 nan 0.000 0.409 143 T N 0.201 114.536 114.554 -0.365 0.000 2.708 143 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 143 T C 2.044 176.369 174.700 -0.624 0.000 1.037 143 T CA 1.098 62.880 62.100 -0.531 0.000 1.146 143 T CB -0.302 68.182 68.868 -0.641 0.000 0.865 143 T HN 0.274 nan 8.240 nan 0.000 0.435 144 R N 1.021 121.231 120.500 -0.483 0.000 2.083 144 R HA -0.083 4.256 4.340 -0.001 0.000 0.237 144 R C 2.602 178.821 176.300 -0.134 0.000 1.137 144 R CA 1.475 57.379 56.100 -0.328 0.000 0.951 144 R CB -0.161 30.040 30.300 -0.164 0.000 0.851 144 R HN 0.342 nan 8.270 nan 0.000 0.434 145 R N 0.211 120.644 120.500 -0.111 0.000 2.081 145 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 145 R C 2.438 178.742 176.300 0.007 0.000 1.131 145 R CA 1.782 57.862 56.100 -0.034 0.000 0.960 145 R CB -0.221 30.044 30.300 -0.058 0.000 0.856 145 R HN 0.184 nan 8.270 nan 0.000 0.436 146 K N -0.186 120.204 120.400 -0.016 0.000 2.057 146 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 146 K C 1.617 178.350 176.600 0.221 0.000 1.050 146 K CA 1.237 57.568 56.287 0.073 0.000 0.935 146 K CB -0.024 32.510 32.500 0.056 0.000 0.715 146 K HN 0.114 nan 8.250 nan 0.000 0.439 147 W N 2.010 123.227 121.300 -0.137 0.000 2.436 147 W HA 0.001 4.661 4.660 -0.001 0.000 0.284 147 W C 1.740 178.277 176.519 0.031 0.000 1.225 147 W CA 0.582 57.842 57.345 -0.141 0.000 1.271 147 W CB -0.445 28.734 29.460 -0.468 0.000 1.114 147 W HN 0.246 nan 8.180 nan 0.000 0.559 148 E N -0.097 120.265 120.200 0.269 0.000 2.031 148 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 148 E C 1.915 178.618 176.600 0.172 0.000 0.994 148 E CA 1.411 57.970 56.400 0.266 0.000 0.800 148 E CB -0.480 29.346 29.700 0.209 0.000 0.752 148 E HN 0.378 nan 8.360 nan 0.000 0.447 149 Q N -0.435 119.437 119.800 0.120 0.000 2.364 149 Q HA -0.046 4.293 4.340 -0.001 0.000 0.207 149 Q C 1.443 177.477 176.000 0.056 0.000 0.970 149 Q CA 0.944 56.792 55.803 0.075 0.000 0.888 149 Q CB 0.186 28.955 28.738 0.051 0.000 0.951 149 Q HN 0.162 nan 8.270 nan 0.000 0.469 150 A N -0.462 122.394 122.820 0.060 0.000 2.390 150 A HA 0.411 4.730 4.320 -0.001 0.000 0.232 150 A C 1.191 178.759 177.584 -0.027 0.000 1.233 150 A CA 0.399 52.431 52.037 -0.007 0.000 0.907 150 A CB 0.192 19.160 19.000 -0.052 0.000 0.967 150 A HN 0.319 nan 8.150 nan 0.000 0.512 151 G N -0.678 108.153 108.800 0.051 0.000 2.273 151 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.280 151 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.280 151 G C 1.064 176.000 174.900 0.059 0.000 1.047 151 G CA 0.821 45.965 45.100 0.073 0.000 0.869 151 G HN 1.373 nan 8.290 nan 0.000 0.502 152 A N -0.169 122.689 122.820 0.064 0.000 1.908 152 A HA 0.239 4.559 4.320 -0.001 0.000 0.218 152 A C 2.886 180.672 177.584 0.336 0.000 1.181 152 A CA 2.706 54.719 52.037 -0.040 0.000 0.627 152 A CB -0.864 17.981 19.000 -0.258 0.000 0.818 152 A HN 1.934 nan 8.150 nan 0.000 0.445 153 A N -0.047 123.128 122.820 0.591 0.000 1.873 153 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 153 A C 1.871 179.562 177.584 0.178 0.000 1.193 153 A CA 2.088 54.325 52.037 0.333 0.000 0.629 153 A CB -0.628 18.415 19.000 0.072 0.000 0.826 153 A HN 0.552 nan 8.150 nan 0.000 0.447 154 E N -1.692 118.588 120.200 0.133 0.000 2.204 154 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 154 E C 1.709 178.351 176.600 0.071 0.000 0.989 154 E CA 1.191 57.637 56.400 0.077 0.000 0.824 154 E CB -0.426 29.311 29.700 0.062 0.000 0.756 154 E HN 0.808 nan 8.360 nan 0.000 0.477 155 Y N -0.312 119.926 120.300 -0.103 0.000 2.114 155 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 155 Y C 1.560 177.330 175.900 -0.216 0.000 1.143 155 Y CA 1.622 59.580 58.100 -0.237 0.000 1.135 155 Y CB -0.124 38.064 38.460 -0.453 0.000 0.980 155 Y HN 0.029 nan 8.280 nan 0.000 0.499 156 Y N 0.165 120.511 120.300 0.077 0.000 2.242 156 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 156 Y C 2.676 178.580 175.900 0.005 0.000 1.137 156 Y CA 1.565 59.661 58.100 -0.007 0.000 1.181 156 Y CB -0.823 37.710 38.460 0.122 0.000 0.989 156 Y HN 0.101 nan 8.280 nan 0.000 0.527 157 R N 0.921 121.507 120.500 0.143 0.000 2.091 157 R HA -0.205 4.134 4.340 -0.001 0.000 0.238 157 R C 2.303 178.622 176.300 0.031 0.000 1.136 157 R CA 1.548 57.687 56.100 0.065 0.000 0.959 157 R CB -0.585 29.732 30.300 0.028 0.000 0.856 157 R HN 0.252 nan 8.270 nan 0.000 0.437 158 A N 0.045 122.866 122.820 0.001 0.000 1.917 158 A HA -0.241 4.079 4.320 -0.001 0.000 0.219 158 A C 2.110 179.697 177.584 0.005 0.000 1.182 158 A CA 1.578 53.604 52.037 -0.018 0.000 0.633 158 A CB -0.966 18.000 19.000 -0.058 0.000 0.819 158 A HN 0.695 nan 8.150 nan 0.000 0.448 159 Y N 0.250 120.488 120.300 -0.103 0.000 2.184 159 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 159 Y C 1.899 177.806 175.900 0.012 0.000 1.129 159 Y CA 1.618 59.675 58.100 -0.071 0.000 1.144 159 Y CB -0.311 38.063 38.460 -0.143 0.000 0.995 159 Y HN 0.184 nan 8.280 nan 0.000 0.513 160 L N 0.141 121.331 121.223 -0.054 0.000 2.083 160 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 160 L C 2.171 178.976 176.870 -0.109 0.000 1.083 160 L CA 1.764 56.552 54.840 -0.087 0.000 0.752 160 L CB -0.456 41.651 42.059 0.080 0.000 0.899 160 L HN 0.278 nan 8.230 nan 0.000 0.433 161 E N -0.679 119.478 120.200 -0.072 0.000 2.299 161 E HA -0.036 4.313 4.350 -0.001 0.000 0.193 161 E C 1.785 178.350 176.600 -0.057 0.000 0.998 161 E CA 0.655 57.026 56.400 -0.049 0.000 0.851 161 E CB 0.163 29.845 29.700 -0.029 0.000 0.795 161 E HN 0.548 nan 8.360 nan 0.000 0.492 162 G N 0.589 109.335 108.800 -0.089 0.000 2.478 162 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.211 162 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.211 162 G C 1.150 176.001 174.900 -0.083 0.000 1.726 162 G CA -0.031 45.030 45.100 -0.064 0.000 0.725 162 G HN 0.076 nan 8.290 nan 0.000 0.654 163 E N -0.301 119.838 120.200 -0.101 0.000 2.058 163 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 163 E C 2.448 179.015 176.600 -0.055 0.000 0.997 163 E CA 1.491 57.895 56.400 0.007 0.000 0.801 163 E CB -0.306 29.476 29.700 0.136 0.000 0.746 163 E HN 0.340 nan 8.360 nan 0.000 0.450 164 c N -0.145 118.122 118.600 -0.555 0.000 2.388 164 c HA -0.175 4.395 4.570 -0.001 0.000 0.277 164 c C 2.682 176.759 174.090 -0.023 0.000 1.210 164 c CA 1.320 57.454 56.329 -0.326 0.000 1.743 164 c CB -1.033 41.237 42.510 -0.400 0.000 2.047 164 c HN 0.391 nan 8.230 nan 0.000 0.458 165 V N 0.892 120.770 119.914 -0.061 0.000 2.287 165 V HA -0.250 3.870 4.120 -0.001 0.000 0.248 165 V C 2.385 178.488 176.094 0.014 0.000 1.053 165 V CA 2.622 64.910 62.300 -0.019 0.000 1.027 165 V CB -0.877 30.957 31.823 0.017 0.000 0.646 165 V HN 0.640 nan 8.190 nan 0.000 0.447 166 E N -1.319 118.888 120.200 0.012 0.000 2.077 166 E HA -0.248 4.102 4.350 -0.001 0.000 0.193 166 E C 2.031 178.515 176.600 -0.193 0.000 0.989 166 E CA 1.730 58.091 56.400 -0.066 0.000 0.800 166 E CB -0.245 29.358 29.700 -0.162 0.000 0.746 166 E HN 0.722 nan 8.360 nan 0.000 0.452 167 W N 0.795 122.000 121.300 -0.158 0.000 2.388 167 W HA -0.092 4.567 4.660 -0.001 0.000 0.294 167 W C 2.167 178.378 176.519 -0.512 0.000 1.212 167 W CA 0.174 57.301 57.345 -0.364 0.000 1.271 167 W CB -0.427 28.899 29.460 -0.224 0.000 1.126 167 W HN 0.110 nan 8.180 nan 0.000 0.535 168 L N 0.149 121.367 121.223 -0.009 0.000 1.990 168 L HA -0.296 4.044 4.340 -0.001 0.000 0.213 168 L C 2.370 179.118 176.870 -0.205 0.000 1.072 168 L CA 2.171 56.978 54.840 -0.056 0.000 0.755 168 L CB -1.406 40.577 42.059 -0.127 0.000 0.889 168 L HN 0.109 nan 8.230 nan 0.000 0.432 169 H N -0.540 118.457 119.070 -0.123 0.000 2.421 169 H HA -0.129 4.427 4.556 -0.001 0.000 0.298 169 H C 2.412 177.621 175.328 -0.198 0.000 1.087 169 H CA 1.642 57.594 56.048 -0.161 0.000 1.330 169 H CB -0.103 29.571 29.762 -0.146 0.000 1.388 169 H HN 0.411 nan 8.280 nan 0.000 0.526 170 R N 0.272 120.666 120.500 -0.176 0.000 2.081 170 R HA -0.158 4.182 4.340 -0.001 0.000 0.235 170 R C 1.814 178.069 176.300 -0.076 0.000 1.131 170 R CA 1.274 57.234 56.100 -0.233 0.000 0.960 170 R CB -0.165 29.847 30.300 -0.480 0.000 0.856 170 R HN 0.171 nan 8.270 nan 0.000 0.436 171 Y N 0.897 121.238 120.300 0.068 0.000 2.274 171 Y HA -0.080 4.469 4.550 -0.001 0.000 0.290 171 Y C 1.503 177.293 175.900 -0.183 0.000 1.145 171 Y CA 0.535 58.691 58.100 0.093 0.000 1.203 171 Y CB -0.452 38.073 38.460 0.108 0.000 0.984 171 Y HN 0.030 nan 8.280 nan 0.000 0.533 172 L N 2.099 123.251 121.223 -0.117 0.000 3.301 172 L HA -0.106 4.233 4.340 -0.001 0.000 0.269 172 L C 1.473 178.205 176.870 -0.230 0.000 1.240 172 L CA 0.714 55.383 54.840 -0.284 0.000 1.038 172 L CB -0.814 41.057 42.059 -0.313 0.000 1.406 172 L HN 0.299 nan 8.230 nan 0.000 0.409 173 K N -0.435 119.857 120.400 -0.181 0.000 2.446 173 K HA 0.010 4.330 4.320 -0.001 0.000 0.203 173 K C 0.896 177.356 176.600 -0.233 0.000 1.027 173 K CA 0.207 56.417 56.287 -0.128 0.000 1.166 173 K CB -0.262 32.242 32.500 0.006 0.000 0.869 173 K HN 0.500 nan 8.250 nan 0.000 0.504 174 N N -0.042 118.274 118.700 -0.639 0.000 2.571 174 N HA -0.057 4.683 4.740 -0.001 0.000 0.189 174 N C 0.595 175.831 175.510 -0.457 0.000 1.154 174 N CA 0.042 52.519 53.050 -0.955 0.000 0.907 174 N CB 0.255 37.400 38.487 -2.237 0.000 0.977 174 N HN 0.227 nan 8.380 nan 0.000 0.449 175 G N 0.000 108.625 108.800 -0.292 0.000 5.446 175 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 175 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 175 G CA 0.000 44.998 45.100 -0.170 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925