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 2aq3_1_F DATA FIRST_RESID 1 DATA SEQUENCE ESQPDPMPDD LHKSSEFTGT MGNMKYLYDD HYVSATKVKS VDKFLAHDLI DATA SEQUENCE YNISDKKLKN YDKVKTELLN EDLAKKYKDE VVDVYGSNYY VNcYFSSKDX DATA SEQUENCE XXTGGKTcMY GGITKHEGNH FDNGNLQNVL VRVYENKRNT ISFEVQTDKK DATA SEQUENCE SVTAQELDIK ARNFLINKKN LYEFNSSPYE TGYIKFIENN GNTFWYDMMP DATA SEQUENCE APGDKFDQSK YLMMYNDNKT VDSKSVKIEV HLTTKNG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.625 176.600 0.041 0.000 1.382 1 E CA 0.000 56.411 56.400 0.018 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 S N 3.156 118.895 115.700 0.064 0.000 2.721 2 S HA 0.190 4.659 4.470 -0.002 0.000 0.264 2 S C -0.984 173.689 174.600 0.122 0.000 1.161 2 S CA -0.717 57.547 58.200 0.106 0.000 1.113 2 S CB 1.053 64.312 63.200 0.099 0.000 1.079 2 S HN 0.428 nan 8.310 nan 0.000 0.479 3 Q N 3.527 123.423 119.800 0.160 0.000 2.332 3 Q HA 0.470 4.808 4.340 -0.002 0.000 0.263 3 Q C -2.436 173.746 176.000 0.303 0.000 0.979 3 Q CA -1.400 54.521 55.803 0.197 0.000 0.885 3 Q CB -0.101 28.727 28.738 0.151 0.000 1.218 3 Q HN 0.219 nan 8.270 nan 0.000 0.405 4 P HA 0.109 nan 4.420 nan 0.000 0.279 4 P C -0.897 176.408 177.300 0.009 0.000 1.252 4 P CA -0.523 62.651 63.100 0.123 0.000 0.811 4 P CB 0.654 32.384 31.700 0.050 0.000 1.035 5 D N 2.356 122.622 120.400 -0.223 0.000 2.586 5 D HA 0.044 4.683 4.640 -0.002 0.000 0.234 5 D C -1.896 174.004 176.300 -0.666 0.000 1.132 5 D CA 0.159 53.809 54.000 -0.582 0.000 0.860 5 D CB -0.856 39.712 40.800 -0.387 0.000 1.159 5 D HN 0.263 nan 8.370 nan 0.000 0.490 6 P HA 0.236 nan 4.420 nan 0.000 0.279 6 P C -0.658 176.327 177.300 -0.524 0.000 1.239 6 P CA -0.498 62.075 63.100 -0.878 0.000 0.789 6 P CB 0.690 31.528 31.700 -1.437 0.000 0.933 7 M N 4.012 123.446 119.600 -0.276 0.000 2.705 7 M HA 0.445 4.924 4.480 -0.002 0.000 0.311 7 M C -1.452 174.790 176.300 -0.097 0.000 1.214 7 M CA -2.211 52.994 55.300 -0.158 0.000 0.920 7 M CB 0.501 33.040 32.600 -0.102 0.000 1.687 7 M HN 0.096 nan 8.290 nan 0.000 0.481 8 P HA -0.258 nan 4.420 nan 0.000 0.224 8 P C -0.121 177.194 177.300 0.025 0.000 1.154 8 P CA 1.819 64.924 63.100 0.009 0.000 0.868 8 P CB -0.217 31.494 31.700 0.018 0.000 0.782 9 D N -1.310 119.099 120.400 0.014 0.000 2.289 9 D HA -0.076 4.563 4.640 -0.002 0.000 0.207 9 D C 1.177 177.509 176.300 0.053 0.000 0.966 9 D CA 0.593 54.616 54.000 0.040 0.000 0.868 9 D CB -0.627 40.194 40.800 0.035 0.000 0.943 9 D HN 0.193 nan 8.370 nan 0.000 0.514 10 D N 0.250 120.666 120.400 0.027 0.000 2.350 10 D HA -0.010 4.629 4.640 -0.002 0.000 0.216 10 D C 0.212 176.562 176.300 0.082 0.000 0.968 10 D CA 0.550 54.590 54.000 0.066 0.000 0.894 10 D CB 0.126 40.952 40.800 0.043 0.000 0.909 10 D HN 0.261 nan 8.370 nan 0.000 0.520 11 L N 0.671 121.937 121.223 0.073 0.000 2.307 11 L HA 0.311 4.650 4.340 -0.002 0.000 0.284 11 L C 0.107 177.096 176.870 0.198 0.000 1.023 11 L CA -0.674 54.240 54.840 0.123 0.000 0.810 11 L CB 1.331 43.476 42.059 0.143 0.000 1.231 11 L HN -0.033 nan 8.230 nan 0.000 0.423 12 H N 2.863 122.053 119.070 0.201 0.000 2.848 12 H HA 0.113 4.668 4.556 -0.001 0.000 0.341 12 H C -0.421 175.001 175.328 0.157 0.000 1.060 12 H CA -0.121 56.029 56.048 0.169 0.000 1.444 12 H CB 0.884 30.750 29.762 0.173 0.000 1.446 12 H HN 0.358 nan 8.280 nan 0.000 0.583 13 K N 2.411 122.968 120.400 0.261 0.000 2.347 13 K HA 0.038 4.356 4.320 -0.002 0.000 0.262 13 K C 1.079 177.790 176.600 0.184 0.000 1.052 13 K CA -0.237 56.168 56.287 0.198 0.000 0.946 13 K CB 1.314 33.909 32.500 0.158 0.000 1.220 13 K HN 0.710 nan 8.250 nan 0.000 0.450 14 S N 1.409 117.223 115.700 0.189 0.000 2.434 14 S HA -0.325 4.144 4.470 -0.002 0.000 0.250 14 S C 1.863 176.578 174.600 0.191 0.000 1.102 14 S CA 2.357 60.676 58.200 0.198 0.000 1.104 14 S CB -0.554 62.761 63.200 0.191 0.000 0.957 14 S HN 0.619 nan 8.310 nan 0.000 0.456 15 S N 1.322 117.106 115.700 0.141 0.000 2.474 15 S HA 0.002 4.471 4.470 -0.002 0.000 0.235 15 S C 1.374 176.032 174.600 0.098 0.000 0.997 15 S CA 0.895 59.157 58.200 0.103 0.000 0.949 15 S CB -0.541 62.707 63.200 0.080 0.000 0.766 15 S HN 0.775 nan 8.310 nan 0.000 0.517 16 E N 0.195 120.471 120.200 0.127 0.000 2.437 16 E HA 0.249 4.598 4.350 -0.002 0.000 0.189 16 E C -0.641 176.053 176.600 0.158 0.000 1.054 16 E CA -0.328 56.143 56.400 0.117 0.000 0.874 16 E CB 0.147 29.918 29.700 0.118 0.000 1.011 16 E HN 0.599 nan 8.360 nan 0.000 0.474 17 F N 0.900 120.858 119.950 0.013 0.000 2.458 17 F HA 0.231 4.762 4.527 0.006 0.000 0.336 17 F C 0.774 176.567 175.800 -0.010 0.000 1.114 17 F CA -0.710 57.285 58.000 -0.008 0.000 0.987 17 F CB 1.544 40.528 39.000 -0.026 0.000 1.130 17 F HN -0.185 nan 8.300 nan 0.000 0.458 18 T N 1.252 115.407 114.554 -0.665 0.000 3.043 18 T HA 0.386 4.735 4.350 -0.002 0.000 0.272 18 T C 0.894 175.205 174.700 -0.649 0.000 0.990 18 T CA 0.232 62.025 62.100 -0.512 0.000 0.897 18 T CB -0.428 68.310 68.868 -0.217 0.000 1.111 18 T HN 0.708 nan 8.240 nan 0.000 0.529 19 G N 1.072 109.205 108.800 -1.111 0.000 2.486 19 G HA2 0.405 4.363 3.960 -0.002 0.000 0.272 19 G HA3 0.405 4.363 3.960 -0.002 0.000 0.272 19 G C -0.555 173.988 174.900 -0.595 0.000 1.426 19 G CA -0.323 44.353 45.100 -0.706 0.000 1.058 19 G HN 0.282 nan 8.290 nan 0.000 0.531 20 T N 0.874 115.281 114.554 -0.245 0.000 2.832 20 T HA 0.189 4.538 4.350 -0.002 0.000 0.313 20 T C 1.344 175.989 174.700 -0.092 0.000 1.035 20 T CA -0.231 61.706 62.100 -0.272 0.000 0.950 20 T CB 0.942 69.558 68.868 -0.420 0.000 0.984 20 T HN 0.392 nan 8.240 nan 0.000 0.486 21 M N 3.556 123.157 119.600 0.003 0.000 2.267 21 M HA 0.031 4.510 4.480 -0.002 0.000 0.263 21 M C 2.276 178.508 176.300 -0.114 0.000 1.063 21 M CA 1.655 56.962 55.300 0.011 0.000 1.090 21 M CB -0.559 32.109 32.600 0.113 0.000 1.392 21 M HN 0.708 nan 8.290 nan 0.000 0.422 22 G N 0.221 108.903 108.800 -0.196 0.000 2.626 22 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.224 22 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.224 22 G C 1.436 176.313 174.900 -0.039 0.000 1.095 22 G CA 1.464 46.513 45.100 -0.084 0.000 0.738 22 G HN 0.516 nan 8.290 nan 0.000 0.600 23 N N -0.528 118.105 118.700 -0.112 0.000 2.376 23 N HA 0.017 4.755 4.740 -0.002 0.000 0.177 23 N C 2.038 177.505 175.510 -0.072 0.000 1.024 23 N CA 1.009 54.050 53.050 -0.014 0.000 0.893 23 N CB -0.147 38.395 38.487 0.092 0.000 0.980 23 N HN 0.366 nan 8.380 nan 0.000 0.439 24 M N 1.852 121.116 119.600 -0.561 0.000 2.062 24 M HA -0.088 4.391 4.480 -0.002 0.000 0.259 24 M C 1.948 178.026 176.300 -0.370 0.000 1.076 24 M CA 1.678 56.497 55.300 -0.802 0.000 1.122 24 M CB -0.473 31.350 32.600 -1.296 0.000 1.312 24 M HN -0.132 nan 8.290 nan 0.000 0.412 25 K N -1.318 118.910 120.400 -0.286 0.000 2.227 25 K HA -0.308 4.011 4.320 -0.002 0.000 0.208 25 K C 2.006 178.733 176.600 0.211 0.000 1.045 25 K CA 2.241 58.624 56.287 0.160 0.000 0.931 25 K CB -0.666 31.976 32.500 0.237 0.000 0.721 25 K HN 0.592 nan 8.250 nan 0.000 0.469 26 Y N 0.721 121.024 120.300 0.006 0.000 2.293 26 Y HA -0.073 4.476 4.550 -0.001 0.000 0.291 26 Y C 1.304 177.140 175.900 -0.106 0.000 1.137 26 Y CA 1.268 59.333 58.100 -0.058 0.000 1.202 26 Y CB 0.089 38.490 38.460 -0.099 0.000 0.990 26 Y HN 0.024 nan 8.280 nan 0.000 0.537 27 L N -0.797 120.404 121.223 -0.036 0.000 2.650 27 L HA -0.059 4.279 4.340 -0.002 0.000 0.235 27 L C 0.507 177.269 176.870 -0.181 0.000 1.149 27 L CA 0.925 55.718 54.840 -0.079 0.000 0.887 27 L CB -0.361 41.522 42.059 -0.294 0.000 1.021 27 L HN 0.386 nan 8.230 nan 0.000 0.441 28 Y N -3.059 117.428 120.300 0.312 0.000 2.657 28 Y HA 0.057 4.605 4.550 -0.003 0.000 0.268 28 Y C 0.742 176.813 175.900 0.285 0.000 1.159 28 Y CA -0.914 57.388 58.100 0.337 0.000 1.093 28 Y CB 0.567 39.261 38.460 0.389 0.000 1.360 28 Y HN -0.114 nan 8.280 nan 0.000 0.522 29 D N 2.920 123.557 120.400 0.396 0.000 2.422 29 D HA -0.007 4.632 4.640 -0.002 0.000 0.263 29 D C -0.576 175.851 176.300 0.213 0.000 1.334 29 D CA 0.932 55.087 54.000 0.258 0.000 1.105 29 D CB -0.728 40.197 40.800 0.208 0.000 1.107 29 D HN 0.270 nan 8.370 nan 0.000 0.522 30 D N 2.515 123.072 120.400 0.263 0.000 3.091 30 D HA -0.311 4.328 4.640 -0.002 0.000 0.215 30 D C -1.464 175.001 176.300 0.274 0.000 1.214 30 D CA 1.026 55.201 54.000 0.292 0.000 0.870 30 D CB -0.932 39.987 40.800 0.198 0.000 0.874 30 D HN 0.548 nan 8.370 nan 0.000 0.393 31 H N 1.931 121.124 119.070 0.205 0.000 3.096 31 H HA 0.571 5.126 4.556 -0.001 0.000 0.335 31 H C -1.384 174.014 175.328 0.116 0.000 0.990 31 H CA -0.510 55.526 56.048 -0.020 0.000 1.393 31 H CB 0.419 30.070 29.762 -0.185 0.000 1.742 31 H HN 0.252 nan 8.280 nan 0.000 0.501 32 Y N 1.653 121.695 120.300 -0.430 0.000 2.687 32 Y HA 0.502 5.050 4.550 -0.003 0.000 0.338 32 Y C -2.278 173.350 175.900 -0.454 0.000 1.189 32 Y CA -1.285 56.490 58.100 -0.542 0.000 1.097 32 Y CB 0.000 38.166 38.460 -0.490 0.000 1.342 32 Y HN 0.325 nan 8.280 nan 0.000 0.461 33 V N 2.654 122.346 119.914 -0.369 0.000 2.539 33 V HA 0.784 4.903 4.120 -0.002 0.000 0.292 33 V C -0.292 175.673 176.094 -0.215 0.000 1.045 33 V CA 0.143 62.296 62.300 -0.245 0.000 0.945 33 V CB 1.419 33.089 31.823 -0.255 0.000 0.993 33 V HN 0.930 nan 8.190 nan 0.000 0.464 34 S N 3.411 119.071 115.700 -0.067 0.000 2.543 34 S HA 0.862 5.331 4.470 -0.002 0.000 0.271 34 S C -1.009 173.617 174.600 0.042 0.000 1.148 34 S CA 0.099 58.306 58.200 0.012 0.000 0.914 34 S CB 1.766 65.082 63.200 0.195 0.000 1.096 34 S HN 1.486 nan 8.310 nan 0.000 0.471 35 A N 2.880 125.708 122.820 0.013 0.000 2.486 35 A HA 0.813 5.132 4.320 -0.002 0.000 0.300 35 A C -0.437 177.133 177.584 -0.023 0.000 1.048 35 A CA -0.679 51.351 52.037 -0.012 0.000 0.696 35 A CB 1.851 20.812 19.000 -0.066 0.000 1.278 35 A HN 0.746 nan 8.150 nan 0.000 0.405 36 T N 1.707 116.244 114.554 -0.028 0.000 2.859 36 T HA 0.556 4.905 4.350 -0.002 0.000 0.281 36 T C -0.214 174.389 174.700 -0.163 0.000 1.005 36 T CA -0.180 61.861 62.100 -0.099 0.000 1.025 36 T CB 0.952 69.773 68.868 -0.079 0.000 0.977 36 T HN 1.088 nan 8.240 nan 0.000 0.458 37 K N 1.647 121.860 120.400 -0.312 0.000 4.868 37 K HA -0.106 4.213 4.320 -0.002 0.000 0.324 37 K C -0.918 175.710 176.600 0.048 0.000 0.971 37 K CA 0.043 56.262 56.287 -0.113 0.000 1.034 37 K CB -1.724 30.791 32.500 0.025 0.000 1.672 37 K HN 0.472 nan 8.250 nan 0.000 0.426 38 V N -0.570 119.402 119.914 0.096 0.000 2.925 38 V HA 0.740 4.859 4.120 -0.002 0.000 0.311 38 V C -0.611 175.644 176.094 0.269 0.000 1.104 38 V CA -1.043 61.364 62.300 0.177 0.000 0.954 38 V CB 1.902 33.839 31.823 0.191 0.000 1.022 38 V HN 0.465 nan 8.190 nan 0.000 0.427 39 K N 2.015 122.543 120.400 0.214 0.000 2.207 39 K HA 0.703 5.021 4.320 -0.002 0.000 0.255 39 K C 0.233 176.799 176.600 -0.057 0.000 0.941 39 K CA 0.022 56.387 56.287 0.130 0.000 0.825 39 K CB 1.901 34.438 32.500 0.062 0.000 1.119 39 K HN 1.187 nan 8.250 nan 0.000 0.430 40 S N 1.367 116.888 115.700 -0.297 0.000 2.593 40 S HA 0.094 4.562 4.470 -0.002 0.000 0.269 40 S C 1.028 175.432 174.600 -0.327 0.000 1.334 40 S CA -0.304 57.461 58.200 -0.725 0.000 1.015 40 S CB 1.077 63.875 63.200 -0.669 0.000 0.912 40 S HN 0.503 nan 8.310 nan 0.000 0.541 41 V N -2.108 117.627 119.914 -0.298 0.000 3.565 41 V HA 0.377 4.496 4.120 -0.002 0.000 0.260 41 V C 0.216 176.257 176.094 -0.089 0.000 1.231 41 V CA 0.736 62.959 62.300 -0.129 0.000 1.100 41 V CB -1.427 30.358 31.823 -0.065 0.000 0.807 41 V HN 1.075 nan 8.190 nan 0.000 0.454 42 D N -0.256 120.076 120.400 -0.113 0.000 2.972 42 D HA 0.305 4.944 4.640 -0.002 0.000 0.294 42 D C -1.669 174.592 176.300 -0.065 0.000 1.211 42 D CA -0.535 53.435 54.000 -0.050 0.000 0.732 42 D CB 0.859 41.659 40.800 -0.000 0.000 1.257 42 D HN 0.193 nan 8.370 nan 0.000 0.435 43 K N 0.616 121.010 120.400 -0.010 0.000 2.444 43 K HA 0.503 4.822 4.320 -0.002 0.000 0.252 43 K C -1.081 175.586 176.600 0.111 0.000 0.993 43 K CA -0.803 55.487 56.287 0.005 0.000 0.847 43 K CB 1.212 33.715 32.500 0.005 0.000 1.340 43 K HN 0.505 nan 8.250 nan 0.000 0.446 44 F N 0.978 120.898 119.950 -0.050 0.000 2.446 44 F HA 0.351 4.877 4.527 -0.002 0.000 0.234 44 F C 0.487 176.312 175.800 0.042 0.000 1.067 44 F CA -0.494 57.518 58.000 0.021 0.000 0.986 44 F CB 0.136 39.163 39.000 0.045 0.000 1.145 44 F HN 0.321 nan 8.300 nan 0.000 0.661 45 L N 1.075 122.193 121.223 -0.176 0.000 2.473 45 L HA -0.047 4.291 4.340 -0.002 0.000 0.280 45 L C 1.809 178.716 176.870 0.062 0.000 1.266 45 L CA 0.181 54.970 54.840 -0.085 0.000 0.824 45 L CB 0.012 42.141 42.059 0.118 0.000 1.091 45 L HN 0.596 nan 8.230 nan 0.000 0.534 46 A N 0.695 123.601 122.820 0.143 0.000 1.927 46 A HA -0.208 4.110 4.320 -0.002 0.000 0.220 46 A C 1.363 179.072 177.584 0.208 0.000 1.185 46 A CA 1.988 54.112 52.037 0.146 0.000 0.639 46 A CB -0.789 18.259 19.000 0.079 0.000 0.820 46 A HN 0.869 nan 8.150 nan 0.000 0.451 47 H N -0.702 118.388 119.070 0.033 0.000 2.524 47 H HA 0.489 5.043 4.556 -0.003 0.000 0.297 47 H C -1.158 174.213 175.328 0.072 0.000 1.115 47 H CA -0.485 55.592 56.048 0.049 0.000 1.027 47 H CB -0.953 28.836 29.762 0.045 0.000 1.591 47 H HN 0.588 nan 8.280 nan 0.000 0.543 48 D N -0.183 120.216 120.400 -0.002 0.000 2.648 48 D HA 0.390 5.028 4.640 -0.002 0.000 0.244 48 D C -1.393 174.892 176.300 -0.024 0.000 1.244 48 D CA -0.797 53.179 54.000 -0.041 0.000 0.772 48 D CB 1.193 41.923 40.800 -0.117 0.000 1.379 48 D HN -0.015 nan 8.370 nan 0.000 0.428 49 L N 0.523 121.717 121.223 -0.048 0.000 2.388 49 L HA 0.599 4.938 4.340 -0.002 0.000 0.264 49 L C -0.551 176.219 176.870 -0.166 0.000 0.998 49 L CA -0.728 54.057 54.840 -0.091 0.000 0.817 49 L CB 1.608 43.654 42.059 -0.022 0.000 1.338 49 L HN 0.677 nan 8.230 nan 0.000 0.414 50 I N 2.264 122.672 120.570 -0.271 0.000 2.433 50 I HA 0.409 4.577 4.170 -0.002 0.000 0.292 50 I C -1.162 174.754 176.117 -0.336 0.000 1.001 50 I CA -0.627 60.499 61.300 -0.290 0.000 1.119 50 I CB 1.916 39.736 38.000 -0.300 0.000 1.289 50 I HN 0.370 nan 8.210 nan 0.000 0.438 51 Y N 3.613 123.848 120.300 -0.110 0.000 2.485 51 Y HA 0.357 4.906 4.550 -0.003 0.000 0.345 51 Y C 0.087 175.985 175.900 -0.003 0.000 0.998 51 Y CA -1.197 56.878 58.100 -0.041 0.000 1.059 51 Y CB 1.335 39.770 38.460 -0.042 0.000 1.234 51 Y HN 0.423 nan 8.280 nan 0.000 0.461 52 N N 4.209 123.007 118.700 0.163 0.000 2.555 52 N HA 0.251 4.990 4.740 -0.002 0.000 0.244 52 N C -0.894 174.712 175.510 0.159 0.000 1.114 52 N CA 0.141 53.278 53.050 0.145 0.000 0.963 52 N CB 0.314 38.859 38.487 0.096 0.000 1.276 52 N HN 0.528 nan 8.380 nan 0.000 0.510 53 I N 0.370 121.042 120.570 0.171 0.000 2.359 53 I HA 0.263 4.432 4.170 -0.002 0.000 0.294 53 I C 0.391 176.612 176.117 0.173 0.000 0.987 53 I CA -0.656 60.730 61.300 0.144 0.000 1.225 53 I CB 1.194 39.274 38.000 0.134 0.000 1.366 53 I HN 0.143 nan 8.210 nan 0.000 0.466 54 S N 2.998 118.713 115.700 0.026 0.000 2.681 54 S HA 0.238 4.706 4.470 -0.002 0.000 0.299 54 S C -0.474 173.890 174.600 -0.393 0.000 1.113 54 S CA -0.830 57.259 58.200 -0.185 0.000 1.013 54 S CB 1.539 64.654 63.200 -0.141 0.000 1.076 54 S HN 0.581 nan 8.310 nan 0.000 0.534 55 D N 0.871 120.762 120.400 -0.847 0.000 2.368 55 D HA 0.106 4.745 4.640 -0.002 0.000 0.268 55 D C 0.593 176.720 176.300 -0.289 0.000 1.298 55 D CA 0.204 53.782 54.000 -0.703 0.000 0.938 55 D CB 0.606 40.964 40.800 -0.738 0.000 1.101 55 D HN 0.279 nan 8.370 nan 0.000 0.509 56 K N 3.390 123.680 120.400 -0.182 0.000 1.984 56 K HA -0.077 4.242 4.320 -0.002 0.000 0.209 56 K C 1.614 178.163 176.600 -0.086 0.000 1.046 56 K CA 1.027 57.253 56.287 -0.101 0.000 0.934 56 K CB -0.164 32.306 32.500 -0.050 0.000 0.717 56 K HN 0.306 nan 8.250 nan 0.000 0.438 57 K N -0.180 120.166 120.400 -0.090 0.000 1.987 57 K HA -0.166 4.153 4.320 -0.002 0.000 0.232 57 K C 0.594 177.157 176.600 -0.062 0.000 1.003 57 K CA 1.820 58.069 56.287 -0.064 0.000 1.066 57 K CB -0.476 31.989 32.500 -0.059 0.000 0.718 57 K HN -0.056 nan 8.250 nan 0.000 0.477 58 L N -0.502 120.682 121.223 -0.064 0.000 2.578 58 L HA 0.275 4.614 4.340 -0.002 0.000 0.259 58 L C 0.023 176.837 176.870 -0.092 0.000 1.082 58 L CA -0.610 54.199 54.840 -0.051 0.000 0.843 58 L CB 0.463 42.513 42.059 -0.016 0.000 1.535 58 L HN 0.020 nan 8.230 nan 0.000 0.510 59 K N -0.179 120.177 120.400 -0.072 0.000 2.969 59 K HA 0.255 4.573 4.320 -0.002 0.000 0.222 59 K C 0.275 176.829 176.600 -0.076 0.000 1.172 59 K CA 0.031 56.262 56.287 -0.094 0.000 1.192 59 K CB -0.535 31.928 32.500 -0.062 0.000 1.111 59 K HN 0.248 nan 8.250 nan 0.000 0.457 60 N N 1.174 119.834 118.700 -0.066 0.000 2.571 60 N HA -0.042 4.697 4.740 -0.002 0.000 0.189 60 N C -0.741 174.955 175.510 0.310 0.000 1.154 60 N CA 0.400 53.535 53.050 0.143 0.000 0.907 60 N CB -0.181 38.503 38.487 0.328 0.000 0.977 60 N HN 0.542 nan 8.380 nan 0.000 0.449 61 Y N -4.515 115.823 120.300 0.064 0.000 2.755 61 Y HA 0.266 4.814 4.550 -0.003 0.000 0.368 61 Y C -1.169 174.744 175.900 0.023 0.000 1.177 61 Y CA -1.146 56.980 58.100 0.045 0.000 1.290 61 Y CB 0.167 38.654 38.460 0.046 0.000 1.415 61 Y HN -0.331 nan 8.280 nan 0.000 0.501 62 D N 0.860 121.390 120.400 0.217 0.000 2.520 62 D HA 0.233 4.871 4.640 -0.002 0.000 0.223 62 D C -0.738 175.689 176.300 0.212 0.000 1.186 62 D CA 0.443 54.528 54.000 0.142 0.000 0.821 62 D CB 0.694 41.542 40.800 0.080 0.000 1.072 62 D HN 0.431 nan 8.370 nan 0.000 0.518 63 K N 0.545 121.123 120.400 0.297 0.000 2.557 63 K HA 0.479 4.797 4.320 -0.002 0.000 0.257 63 K C -1.258 175.467 176.600 0.208 0.000 0.933 63 K CA -0.590 55.848 56.287 0.252 0.000 0.820 63 K CB 3.208 35.898 32.500 0.318 0.000 1.330 63 K HN -0.269 nan 8.250 nan 0.000 0.432 64 V N 1.659 121.606 119.914 0.054 0.000 2.841 64 V HA 0.491 4.610 4.120 -0.002 0.000 0.310 64 V C -0.680 175.243 176.094 -0.285 0.000 1.090 64 V CA -0.954 61.248 62.300 -0.163 0.000 0.930 64 V CB 2.482 34.185 31.823 -0.200 0.000 1.014 64 V HN 0.658 nan 8.190 nan 0.000 0.425 65 K N 1.843 121.968 120.400 -0.459 0.000 2.535 65 K HA 0.560 4.879 4.320 -0.002 0.000 0.253 65 K C -0.986 175.418 176.600 -0.327 0.000 0.953 65 K CA -0.185 55.763 56.287 -0.565 0.000 0.863 65 K CB 1.871 33.765 32.500 -1.010 0.000 1.111 65 K HN 0.805 nan 8.250 nan 0.000 0.431 66 T N 2.495 116.947 114.554 -0.170 0.000 2.829 66 T HA 0.213 4.562 4.350 -0.002 0.000 0.282 66 T C -0.983 173.691 174.700 -0.042 0.000 0.990 66 T CA -0.498 61.539 62.100 -0.105 0.000 1.028 66 T CB 1.018 69.838 68.868 -0.080 0.000 0.951 66 T HN 0.735 nan 8.240 nan 0.000 0.460 67 E N 4.945 125.173 120.200 0.048 0.000 2.171 67 E HA 0.610 4.959 4.350 -0.002 0.000 0.271 67 E C -1.166 175.528 176.600 0.156 0.000 0.916 67 E CA -0.742 55.709 56.400 0.085 0.000 0.774 67 E CB 0.997 30.805 29.700 0.181 0.000 1.128 67 E HN 0.579 nan 8.360 nan 0.000 0.403 68 L N 3.546 124.832 121.223 0.105 0.000 2.279 68 L HA 0.337 4.676 4.340 -0.002 0.000 0.262 68 L C 0.527 177.482 176.870 0.143 0.000 1.019 68 L CA -1.021 53.890 54.840 0.120 0.000 0.823 68 L CB 1.174 43.310 42.059 0.129 0.000 1.358 68 L HN 0.628 nan 8.230 nan 0.000 0.432 69 L N 1.287 122.571 121.223 0.101 0.000 2.552 69 L HA 0.128 4.466 4.340 -0.002 0.000 0.227 69 L C -0.124 176.788 176.870 0.071 0.000 1.146 69 L CA 1.044 55.923 54.840 0.065 0.000 0.858 69 L CB -1.362 40.705 42.059 0.015 0.000 0.969 69 L HN 0.933 nan 8.230 nan 0.000 0.451 70 N N -3.717 115.046 118.700 0.105 0.000 3.836 70 N HA -0.015 4.724 4.740 -0.002 0.000 0.229 70 N C -0.046 175.520 175.510 0.093 0.000 1.375 70 N CA -0.139 52.941 53.050 0.050 0.000 0.838 70 N CB -0.153 38.336 38.487 0.003 0.000 1.447 70 N HN -0.048 nan 8.380 nan 0.000 0.458 71 E N -0.970 119.260 120.200 0.050 0.000 2.442 71 E HA -0.030 4.318 4.350 -0.002 0.000 0.195 71 E C -0.330 176.301 176.600 0.052 0.000 1.030 71 E CA 0.704 57.148 56.400 0.072 0.000 0.869 71 E CB -0.014 29.711 29.700 0.042 0.000 0.857 71 E HN 0.567 nan 8.360 nan 0.000 0.505 72 D N 0.809 121.228 120.400 0.032 0.000 2.097 72 D HA -0.175 4.463 4.640 -0.002 0.000 0.197 72 D C 1.779 178.096 176.300 0.028 0.000 0.984 72 D CA 0.423 54.431 54.000 0.014 0.000 0.826 72 D CB -0.254 40.544 40.800 -0.003 0.000 0.973 72 D HN 0.119 nan 8.370 nan 0.000 0.460 73 L N 0.677 121.939 121.223 0.064 0.000 2.051 73 L HA -0.176 4.163 4.340 -0.002 0.000 0.214 73 L C 2.061 179.052 176.870 0.202 0.000 1.076 73 L CA 1.723 56.646 54.840 0.138 0.000 0.758 73 L CB -1.085 41.071 42.059 0.161 0.000 0.890 73 L HN 0.101 nan 8.230 nan 0.000 0.433 74 A N -2.061 120.851 122.820 0.153 0.000 1.997 74 A HA -0.071 4.247 4.320 -0.002 0.000 0.212 74 A C 2.159 179.798 177.584 0.092 0.000 1.178 74 A CA 0.626 52.756 52.037 0.155 0.000 0.698 74 A CB -0.190 18.888 19.000 0.131 0.000 0.842 74 A HN 0.333 nan 8.150 nan 0.000 0.458 75 K N 0.352 120.783 120.400 0.052 0.000 2.066 75 K HA -0.309 4.010 4.320 -0.002 0.000 0.221 75 K C 2.137 178.729 176.600 -0.013 0.000 1.056 75 K CA 2.401 58.697 56.287 0.014 0.000 0.950 75 K CB -0.231 32.268 32.500 -0.002 0.000 0.726 75 K HN 0.516 nan 8.250 nan 0.000 0.456 76 K N 0.006 120.368 120.400 -0.064 0.000 2.032 76 K HA -0.186 4.133 4.320 -0.002 0.000 0.209 76 K C 1.930 178.376 176.600 -0.256 0.000 1.048 76 K CA 1.838 57.996 56.287 -0.215 0.000 0.927 76 K CB -0.092 32.154 32.500 -0.424 0.000 0.712 76 K HN 0.244 nan 8.250 nan 0.000 0.441 77 Y N 0.612 120.935 120.300 0.038 0.000 2.517 77 Y HA 0.061 4.609 4.550 -0.002 0.000 0.281 77 Y C 2.094 178.019 175.900 0.042 0.000 1.125 77 Y CA 0.333 58.467 58.100 0.056 0.000 1.283 77 Y CB 0.008 38.519 38.460 0.085 0.000 1.042 77 Y HN 0.058 nan 8.280 nan 0.000 0.547 78 K N 0.901 121.384 120.400 0.137 0.000 2.081 78 K HA -0.251 4.067 4.320 -0.002 0.000 0.222 78 K C -0.322 176.299 176.600 0.035 0.000 1.055 78 K CA 2.337 58.659 56.287 0.057 0.000 0.954 78 K CB -0.256 32.260 32.500 0.025 0.000 0.732 78 K HN 0.301 nan 8.250 nan 0.000 0.458 79 D N 0.866 121.289 120.400 0.039 0.000 2.634 79 D HA 0.116 4.754 4.640 -0.002 0.000 0.318 79 D C -0.807 175.530 176.300 0.061 0.000 1.226 79 D CA -0.112 53.909 54.000 0.036 0.000 0.899 79 D CB 1.128 41.938 40.800 0.017 0.000 1.025 79 D HN 0.105 nan 8.370 nan 0.000 0.501 80 E N 0.491 120.757 120.200 0.110 0.000 2.238 80 E HA 0.280 4.628 4.350 -0.002 0.000 0.267 80 E C -0.861 175.839 176.600 0.167 0.000 0.887 80 E CA -1.014 55.468 56.400 0.136 0.000 0.769 80 E CB 2.377 32.194 29.700 0.193 0.000 1.187 80 E HN -0.134 nan 8.360 nan 0.000 0.416 81 V N 5.007 125.014 119.914 0.154 0.000 2.415 81 V HA 0.188 4.306 4.120 -0.002 0.000 0.267 81 V C 0.222 176.461 176.094 0.242 0.000 1.042 81 V CA -0.023 62.391 62.300 0.190 0.000 1.000 81 V CB 0.182 32.111 31.823 0.175 0.000 1.015 81 V HN 0.492 nan 8.190 nan 0.000 0.478 82 V N 3.282 123.328 119.914 0.219 0.000 3.284 82 V HA 0.739 4.858 4.120 -0.002 0.000 0.309 82 V C -0.836 175.282 176.094 0.040 0.000 1.190 82 V CA -1.098 61.297 62.300 0.158 0.000 1.038 82 V CB 2.237 34.138 31.823 0.129 0.000 1.198 82 V HN 0.627 nan 8.190 nan 0.000 0.465 83 D N 0.799 121.180 120.400 -0.032 0.000 2.788 83 D HA 0.534 5.173 4.640 -0.002 0.000 0.247 83 D C -0.882 175.349 176.300 -0.115 0.000 1.236 83 D CA -0.080 53.876 54.000 -0.074 0.000 0.898 83 D CB 2.052 42.835 40.800 -0.028 0.000 1.401 83 D HN 0.659 nan 8.370 nan 0.000 0.549 84 V N 0.700 120.526 119.914 -0.147 0.000 2.398 84 V HA 0.669 4.787 4.120 -0.002 0.000 0.286 84 V C -0.765 175.317 176.094 -0.020 0.000 1.026 84 V CA -0.719 61.471 62.300 -0.182 0.000 0.868 84 V CB 1.270 32.867 31.823 -0.376 0.000 0.982 84 V HN 0.515 nan 8.190 nan 0.000 0.443 85 Y N 2.835 123.062 120.300 -0.121 0.000 2.479 85 Y HA 0.814 5.363 4.550 -0.002 0.000 0.338 85 Y C 0.147 176.003 175.900 -0.075 0.000 1.055 85 Y CA 0.502 58.563 58.100 -0.065 0.000 1.023 85 Y CB 2.135 40.555 38.460 -0.066 0.000 1.287 85 Y HN 1.247 nan 8.280 nan 0.000 0.447 86 G N 1.567 110.237 108.800 -0.217 0.000 2.345 86 G HA2 0.318 4.277 3.960 -0.002 0.000 0.285 86 G HA3 0.318 4.277 3.960 -0.002 0.000 0.285 86 G C -1.843 172.960 174.900 -0.162 0.000 1.297 86 G CA -0.439 44.625 45.100 -0.060 0.000 0.875 86 G HN 0.850 nan 8.290 nan 0.000 0.506 87 S N -0.284 115.389 115.700 -0.044 0.000 2.566 87 S HA 0.621 5.089 4.470 -0.002 0.000 0.324 87 S C -0.026 174.540 174.600 -0.056 0.000 1.081 87 S CA -0.138 58.010 58.200 -0.087 0.000 1.105 87 S CB 0.070 63.321 63.200 0.085 0.000 0.981 87 S HN 1.189 nan 8.310 nan 0.000 0.464 88 N N 2.809 121.375 118.700 -0.223 0.000 2.472 88 N HA 0.702 5.441 4.740 -0.002 0.000 0.289 88 N C -0.810 174.721 175.510 0.035 0.000 1.156 88 N CA -0.776 52.123 53.050 -0.251 0.000 0.940 88 N CB 0.759 38.956 38.487 -0.484 0.000 1.200 88 N HN 0.697 nan 8.380 nan 0.000 0.511 89 Y N -2.927 117.255 120.300 -0.196 0.000 2.588 89 Y HA 0.528 5.077 4.550 -0.002 0.000 0.343 89 Y C -0.987 174.772 175.900 -0.234 0.000 1.065 89 Y CA -1.040 57.047 58.100 -0.021 0.000 1.038 89 Y CB 1.017 39.501 38.460 0.041 0.000 1.297 89 Y HN 0.535 nan 8.280 nan 0.000 0.467 90 Y N 0.167 120.561 120.300 0.156 0.000 2.652 90 Y HA 0.283 4.832 4.550 -0.002 0.000 0.274 90 Y C 0.395 176.356 175.900 0.102 0.000 1.148 90 Y CA -0.724 57.387 58.100 0.017 0.000 1.219 90 Y CB -0.125 38.319 38.460 -0.026 0.000 1.337 90 Y HN 0.347 nan 8.280 nan 0.000 0.490 91 V N 3.595 123.697 119.914 0.312 0.000 2.441 91 V HA -0.038 4.080 4.120 -0.002 0.000 0.279 91 V C 0.281 176.517 176.094 0.238 0.000 0.990 91 V CA 1.202 63.606 62.300 0.174 0.000 1.116 91 V CB -1.208 30.661 31.823 0.076 0.000 0.977 91 V HN 0.739 nan 8.190 nan 0.000 0.470 92 N N 0.734 119.574 118.700 0.234 0.000 3.021 92 N HA -0.167 4.571 4.740 -0.002 0.000 0.217 92 N C 0.446 176.201 175.510 0.407 0.000 0.922 92 N CA 0.609 53.855 53.050 0.326 0.000 1.016 92 N CB -1.045 37.559 38.487 0.195 0.000 1.050 92 N HN 0.808 nan 8.380 nan 0.000 0.560 93 c N 2.123 120.895 118.600 0.287 0.000 2.459 93 c HA 0.360 4.929 4.570 -0.002 0.000 0.358 93 c C -0.220 173.810 174.090 -0.100 0.000 1.162 93 c CA -0.208 56.185 56.329 0.107 0.000 1.559 93 c CB -1.947 40.438 42.510 -0.209 0.000 2.132 93 c HN 0.231 nan 8.230 nan 0.000 0.536 94 Y N 6.706 126.982 120.300 -0.041 0.000 2.328 94 Y HA 0.614 5.162 4.550 -0.003 0.000 0.333 94 Y C 0.178 175.879 175.900 -0.333 0.000 0.958 94 Y CA -0.699 57.298 58.100 -0.172 0.000 1.167 94 Y CB 0.797 39.200 38.460 -0.094 0.000 1.151 94 Y HN 0.741 nan 8.280 nan 0.000 0.470 95 F N -0.402 119.300 119.950 -0.415 0.000 2.650 95 F HA 0.833 5.359 4.527 -0.003 0.000 0.320 95 F C -0.752 174.816 175.800 -0.386 0.000 1.091 95 F CA -1.537 55.966 58.000 -0.828 0.000 0.962 95 F CB 1.569 40.122 39.000 -0.744 0.000 1.363 95 F HN 0.204 nan 8.300 nan 0.000 0.482 96 S N 1.315 117.002 115.700 -0.021 0.000 2.601 96 S HA 0.681 5.149 4.470 -0.002 0.000 0.312 96 S C -0.880 173.880 174.600 0.267 0.000 1.107 96 S CA 0.064 58.374 58.200 0.183 0.000 1.129 96 S CB 0.416 63.873 63.200 0.428 0.000 0.982 96 S HN 1.497 nan 8.310 nan 0.000 0.469 97 S N 2.946 118.731 115.700 0.140 0.000 2.563 97 S HA 0.529 4.997 4.470 -0.002 0.000 0.279 97 S C -0.345 174.292 174.600 0.062 0.000 1.155 97 S CA -0.795 57.492 58.200 0.143 0.000 0.928 97 S CB 1.347 64.674 63.200 0.211 0.000 1.107 97 S HN 0.441 nan 8.310 nan 0.000 0.462 98 K N 2.194 122.626 120.400 0.053 0.000 2.325 98 K HA 0.167 4.485 4.320 -0.002 0.000 0.203 98 K C 0.740 177.361 176.600 0.034 0.000 1.128 98 K CA 0.686 56.990 56.287 0.028 0.000 0.931 98 K CB -1.033 31.481 32.500 0.024 0.000 1.125 98 K HN 0.931 nan 8.250 nan 0.000 0.487 104 G N 1.127 109.925 108.800 -0.003 0.000 2.475 104 G HA2 0.387 4.346 3.960 -0.002 0.000 0.220 104 G HA3 0.387 4.346 3.960 -0.002 0.000 0.220 104 G C 0.936 175.849 174.900 0.021 0.000 1.125 104 G CA 0.900 46.004 45.100 0.007 0.000 0.755 104 G HN 1.236 nan 8.290 nan 0.000 0.565 105 G N -1.390 107.427 108.800 0.028 0.000 2.340 105 G HA2 0.443 4.401 3.960 -0.002 0.000 0.527 105 G HA3 0.443 4.401 3.960 -0.002 0.000 0.527 105 G C -1.065 173.875 174.900 0.066 0.000 1.381 105 G CA -0.241 44.892 45.100 0.056 0.000 1.001 105 G HN 1.003 nan 8.290 nan 0.000 0.626 106 K N -1.051 119.373 120.400 0.040 0.000 2.561 106 K HA 0.762 5.080 4.320 -0.002 0.000 0.254 106 K C -1.011 175.521 176.600 -0.113 0.000 0.942 106 K CA -0.703 55.579 56.287 -0.009 0.000 0.818 106 K CB 2.028 34.384 32.500 -0.240 0.000 1.306 106 K HN 0.799 nan 8.250 nan 0.000 0.435 107 T N 0.867 115.268 114.554 -0.255 0.000 2.910 107 T HA 0.719 5.067 4.350 -0.002 0.000 0.287 107 T C -1.251 173.131 174.700 -0.531 0.000 1.050 107 T CA -0.441 61.262 62.100 -0.661 0.000 1.011 107 T CB 1.148 69.305 68.868 -1.185 0.000 1.195 107 T HN 0.754 nan 8.240 nan 0.000 0.540 108 c N 2.113 120.219 118.600 -0.823 0.000 2.880 108 c HA 0.829 5.398 4.570 -0.002 0.000 0.320 108 c C -0.425 173.086 174.090 -0.964 0.000 1.176 108 c CA -0.758 55.062 56.329 -0.847 0.000 1.390 108 c CB 0.717 42.607 42.510 -1.033 0.000 1.846 108 c HN 1.025 nan 8.230 nan 0.000 0.478 109 M N 0.865 120.094 119.600 -0.619 0.000 3.557 109 M HA 0.630 5.109 4.480 -0.002 0.000 0.301 109 M C -1.927 174.113 176.300 -0.433 0.000 1.451 109 M CA -0.869 54.177 55.300 -0.424 0.000 0.816 109 M CB 1.503 33.963 32.600 -0.233 0.000 1.848 109 M HN 0.565 nan 8.290 nan 0.000 0.456 110 Y N -0.025 120.326 120.300 0.084 0.000 2.373 110 Y HA 0.597 5.145 4.550 -0.003 0.000 0.336 110 Y C 0.685 176.620 175.900 0.059 0.000 0.979 110 Y CA 0.075 58.225 58.100 0.083 0.000 1.080 110 Y CB 2.181 40.724 38.460 0.138 0.000 1.190 110 Y HN 1.090 nan 8.280 nan 0.000 0.446 111 G N 1.629 110.524 108.800 0.157 0.000 2.514 111 G HA2 -0.015 3.943 3.960 -0.002 0.000 0.265 111 G HA3 -0.015 3.943 3.960 -0.002 0.000 0.265 111 G C 0.927 175.809 174.900 -0.031 0.000 1.150 111 G CA 0.115 45.252 45.100 0.062 0.000 0.959 111 G HN 1.849 nan 8.290 nan 0.000 0.556 112 G N -0.919 107.854 108.800 -0.046 0.000 2.186 112 G HA2 -0.153 3.805 3.960 -0.002 0.000 0.266 112 G HA3 -0.153 3.805 3.960 -0.002 0.000 0.266 112 G C 0.458 175.272 174.900 -0.143 0.000 0.982 112 G CA 1.370 46.422 45.100 -0.081 0.000 0.670 112 G HN 1.520 nan 8.290 nan 0.000 0.533 113 I N 1.270 121.699 120.570 -0.236 0.000 2.499 113 I HA 0.586 4.755 4.170 -0.002 0.000 0.296 113 I C 0.774 176.721 176.117 -0.284 0.000 0.992 113 I CA 0.237 61.323 61.300 -0.356 0.000 1.297 113 I CB 1.850 39.427 38.000 -0.705 0.000 1.410 113 I HN 0.258 nan 8.210 nan 0.000 0.507 114 T N 1.862 116.318 114.554 -0.162 0.000 2.916 114 T HA 0.382 4.731 4.350 -0.002 0.000 0.298 114 T C -0.427 174.327 174.700 0.089 0.000 1.031 114 T CA -1.124 60.967 62.100 -0.015 0.000 0.993 114 T CB 1.643 70.503 68.868 -0.014 0.000 1.045 114 T HN 0.309 nan 8.240 nan 0.000 0.454 115 K N 2.074 122.609 120.400 0.225 0.000 2.511 115 K HA -0.014 4.304 4.320 -0.002 0.000 0.280 115 K C 0.998 177.734 176.600 0.226 0.000 1.008 115 K CA 0.226 56.654 56.287 0.235 0.000 1.050 115 K CB 0.189 32.804 32.500 0.192 0.000 0.889 115 K HN 0.938 nan 8.250 nan 0.000 0.484 116 H N 3.342 122.478 119.070 0.111 0.000 2.393 116 H HA -0.044 4.511 4.556 -0.002 0.000 0.300 116 H C -0.491 174.913 175.328 0.126 0.000 1.043 116 H CA 1.559 57.680 56.048 0.121 0.000 1.205 116 H CB -0.362 29.457 29.762 0.096 0.000 1.411 116 H HN 0.681 nan 8.280 nan 0.000 0.560 117 E N -0.127 119.969 120.200 -0.173 0.000 2.868 117 E HA 0.163 4.512 4.350 -0.002 0.000 0.246 117 E C 1.056 177.618 176.600 -0.064 0.000 0.962 117 E CA 1.389 57.633 56.400 -0.260 0.000 0.955 117 E CB -0.504 29.091 29.700 -0.175 0.000 0.903 117 E HN 0.770 nan 8.360 nan 0.000 0.524 118 G N 3.793 112.567 108.800 -0.044 0.000 2.308 118 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.221 118 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.221 118 G C 1.192 176.079 174.900 -0.021 0.000 1.032 118 G CA 0.338 45.428 45.100 -0.018 0.000 0.623 118 G HN 0.555 nan 8.290 nan 0.000 0.506 119 N N 0.770 119.482 118.700 0.020 0.000 2.422 119 N HA 0.090 4.828 4.740 -0.002 0.000 0.181 119 N C 1.015 176.311 175.510 -0.356 0.000 1.080 119 N CA 0.480 53.466 53.050 -0.107 0.000 0.893 119 N CB -0.137 38.330 38.487 -0.033 0.000 0.973 119 N HN 0.657 nan 8.380 nan 0.000 0.456 120 H N -1.026 117.916 119.070 -0.212 0.000 2.408 120 H HA 0.141 4.695 4.556 -0.002 0.000 0.352 120 H C -0.513 174.534 175.328 -0.468 0.000 1.607 120 H CA 0.309 56.178 56.048 -0.298 0.000 1.445 120 H CB 0.380 30.133 29.762 -0.014 0.000 1.664 120 H HN -0.033 nan 8.280 nan 0.000 0.605 121 F N 0.581 120.646 119.950 0.190 0.000 2.493 121 F HA 0.087 4.612 4.527 -0.003 0.000 0.329 121 F C 1.091 176.953 175.800 0.102 0.000 1.126 121 F CA -0.831 57.230 58.000 0.102 0.000 0.937 121 F CB 1.359 40.395 39.000 0.061 0.000 1.146 121 F HN 0.488 nan 8.300 nan 0.000 0.442 122 D N 0.410 120.952 120.400 0.237 0.000 2.352 122 D HA -0.038 4.601 4.640 -0.002 0.000 0.232 122 D C -0.028 176.336 176.300 0.107 0.000 1.055 122 D CA 0.470 54.551 54.000 0.135 0.000 0.891 122 D CB -0.302 40.557 40.800 0.097 0.000 0.897 122 D HN 0.584 nan 8.370 nan 0.000 0.529 123 N N 0.139 118.914 118.700 0.125 0.000 2.342 123 N HA 0.239 4.978 4.740 -0.002 0.000 0.128 123 N C 1.339 176.910 175.510 0.100 0.000 1.745 123 N CA 0.076 53.179 53.050 0.088 0.000 1.221 123 N CB -0.431 38.094 38.487 0.064 0.000 1.349 123 N HN -0.048 nan 8.380 nan 0.000 0.294 124 G N -1.380 107.468 108.800 0.081 0.000 3.192 124 G HA2 0.195 4.153 3.960 -0.002 0.000 0.239 124 G HA3 0.195 4.153 3.960 -0.002 0.000 0.239 124 G C -0.152 174.792 174.900 0.073 0.000 1.084 124 G CA -0.177 44.970 45.100 0.079 0.000 0.784 124 G HN 0.229 nan 8.290 nan 0.000 0.540 125 N N 0.197 118.936 118.700 0.064 0.000 2.297 125 N HA 0.478 5.216 4.740 -0.002 0.000 0.232 125 N C 0.030 175.492 175.510 -0.079 0.000 1.311 125 N CA 0.355 53.389 53.050 -0.026 0.000 0.897 125 N CB 0.806 39.246 38.487 -0.078 0.000 1.137 125 N HN 0.004 nan 8.380 nan 0.000 0.449 126 L N -0.286 120.774 121.223 -0.271 0.000 2.251 126 L HA 0.509 4.847 4.340 -0.002 0.000 0.244 126 L C -0.890 175.632 176.870 -0.579 0.000 1.095 126 L CA -0.847 53.804 54.840 -0.315 0.000 0.910 126 L CB 1.849 43.834 42.059 -0.124 0.000 1.516 126 L HN 0.426 nan 8.230 nan 0.000 0.429 127 Q N 1.135 120.704 119.800 -0.385 0.000 2.285 127 Q HA 0.413 4.751 4.340 -0.002 0.000 0.269 127 Q C -1.715 174.199 176.000 -0.142 0.000 1.030 127 Q CA -0.466 55.146 55.803 -0.317 0.000 0.788 127 Q CB 1.684 30.265 28.738 -0.262 0.000 1.266 127 Q HN 0.456 nan 8.270 nan 0.000 0.438 128 N N 1.922 120.544 118.700 -0.130 0.000 2.405 128 N HA 0.659 5.398 4.740 -0.002 0.000 0.299 128 N C -1.377 174.072 175.510 -0.102 0.000 1.075 128 N CA -0.473 52.515 53.050 -0.104 0.000 0.884 128 N CB 2.077 40.505 38.487 -0.098 0.000 1.194 128 N HN 0.357 nan 8.380 nan 0.000 0.491 129 V N 1.216 121.056 119.914 -0.123 0.000 2.525 129 V HA 0.369 4.487 4.120 -0.002 0.000 0.299 129 V C -0.326 175.631 176.094 -0.229 0.000 1.034 129 V CA -1.002 61.212 62.300 -0.144 0.000 0.863 129 V CB 1.547 33.301 31.823 -0.115 0.000 0.999 129 V HN 0.489 nan 8.190 nan 0.000 0.423 130 L N 5.651 126.733 121.223 -0.235 0.000 2.418 130 L HA 0.755 5.094 4.340 -0.002 0.000 0.265 130 L C -0.342 176.263 176.870 -0.440 0.000 1.143 130 L CA 0.419 55.070 54.840 -0.314 0.000 0.809 130 L CB 1.507 43.428 42.059 -0.230 0.000 1.124 130 L HN 0.492 nan 8.230 nan 0.000 0.456 131 V N 5.023 124.537 119.914 -0.667 0.000 2.709 131 V HA 0.620 4.738 4.120 -0.002 0.000 0.308 131 V C -0.218 175.488 176.094 -0.646 0.000 1.062 131 V CA -0.691 61.166 62.300 -0.737 0.000 0.901 131 V CB 1.961 33.040 31.823 -1.241 0.000 1.003 131 V HN 0.833 nan 8.190 nan 0.000 0.425 132 R N 2.537 122.780 120.500 -0.429 0.000 2.832 132 R HA 0.901 5.240 4.340 -0.002 0.000 0.271 132 R C -1.558 174.487 176.300 -0.426 0.000 0.996 132 R CA -0.808 55.052 56.100 -0.401 0.000 0.977 132 R CB 2.486 32.578 30.300 -0.346 0.000 1.168 132 R HN 0.462 nan 8.270 nan 0.000 0.482 133 V N 2.148 121.738 119.914 -0.541 0.000 2.638 133 V HA 0.414 4.532 4.120 -0.002 0.000 0.306 133 V C -1.493 174.267 176.094 -0.558 0.000 1.052 133 V CA -0.823 61.226 62.300 -0.418 0.000 0.885 133 V CB 1.741 33.474 31.823 -0.151 0.000 0.999 133 V HN 0.629 nan 8.190 nan 0.000 0.424 134 Y N 2.060 122.185 120.300 -0.291 0.000 2.346 134 Y HA 0.533 5.081 4.550 -0.003 0.000 0.332 134 Y C 0.189 175.992 175.900 -0.161 0.000 0.985 134 Y CA -0.589 57.387 58.100 -0.206 0.000 1.112 134 Y CB 2.071 40.369 38.460 -0.269 0.000 1.170 134 Y HN 0.592 nan 8.280 nan 0.000 0.447 135 E N 3.772 123.992 120.200 0.033 0.000 2.182 135 E HA 0.282 4.630 4.350 -0.002 0.000 0.258 135 E C -0.862 175.781 176.600 0.072 0.000 0.879 135 E CA -0.790 55.625 56.400 0.025 0.000 0.754 135 E CB 0.979 30.703 29.700 0.039 0.000 1.162 135 E HN 0.599 nan 8.360 nan 0.000 0.419 136 N N 3.464 122.209 118.700 0.074 0.000 2.746 136 N HA -0.211 4.528 4.740 -0.002 0.000 0.250 136 N C -0.274 175.282 175.510 0.076 0.000 1.055 136 N CA 1.145 54.238 53.050 0.072 0.000 0.699 136 N CB -1.071 37.459 38.487 0.071 0.000 0.919 136 N HN 0.811 nan 8.380 nan 0.000 0.548 137 K N -2.746 117.712 120.400 0.097 0.000 3.548 137 K HA -0.320 3.999 4.320 -0.002 0.000 0.303 137 K C 0.456 177.166 176.600 0.184 0.000 1.234 137 K CA 1.830 58.187 56.287 0.116 0.000 1.024 137 K CB -0.378 32.150 32.500 0.048 0.000 1.306 137 K HN 0.456 nan 8.250 nan 0.000 0.423 138 R N 1.861 122.445 120.500 0.140 0.000 2.410 138 R HA 0.133 4.471 4.340 -0.002 0.000 0.288 138 R C -0.467 175.879 176.300 0.076 0.000 1.051 138 R CA -0.126 56.046 56.100 0.121 0.000 1.021 138 R CB 0.598 30.932 30.300 0.058 0.000 1.032 138 R HN 0.216 nan 8.270 nan 0.000 0.481 139 N N 2.032 120.724 118.700 -0.013 0.000 2.549 139 N HA -0.033 4.706 4.740 -0.002 0.000 0.267 139 N C 0.279 175.655 175.510 -0.224 0.000 1.182 139 N CA -0.173 52.674 53.050 -0.339 0.000 1.019 139 N CB 0.490 38.754 38.487 -0.372 0.000 1.380 139 N HN 0.511 nan 8.380 nan 0.000 0.505 140 T N 0.774 115.209 114.554 -0.198 0.000 3.107 140 T HA 0.174 4.522 4.350 -0.002 0.000 0.249 140 T C 0.446 175.086 174.700 -0.100 0.000 1.096 140 T CA -0.161 61.876 62.100 -0.105 0.000 1.012 140 T CB -0.129 68.710 68.868 -0.049 0.000 0.977 140 T HN 0.492 nan 8.240 nan 0.000 0.527 141 I N -0.947 119.533 120.570 -0.149 0.000 2.661 141 I HA 0.510 4.678 4.170 -0.002 0.000 0.290 141 I C -2.155 173.904 176.117 -0.095 0.000 1.734 141 I CA -0.365 60.891 61.300 -0.074 0.000 1.018 141 I CB 1.459 39.455 38.000 -0.007 0.000 1.532 141 I HN -0.050 nan 8.210 nan 0.000 0.488 142 S N 5.845 121.522 115.700 -0.039 0.000 2.564 142 S HA 0.983 5.451 4.470 -0.002 0.000 0.274 142 S C -1.196 173.397 174.600 -0.011 0.000 1.124 142 S CA -0.387 57.744 58.200 -0.116 0.000 0.869 142 S CB 1.713 64.806 63.200 -0.179 0.000 1.105 142 S HN 0.933 nan 8.310 nan 0.000 0.472 143 F N -0.694 119.047 119.950 -0.349 0.000 3.052 143 F HA 0.716 5.241 4.527 -0.002 0.000 0.323 143 F C -1.169 174.425 175.800 -0.343 0.000 1.178 143 F CA -1.040 56.724 58.000 -0.393 0.000 0.892 143 F CB 0.855 39.402 39.000 -0.755 0.000 1.416 143 F HN 0.434 nan 8.300 nan 0.000 0.488 144 E N 1.166 121.280 120.200 -0.143 0.000 2.212 144 E HA 0.591 4.940 4.350 -0.002 0.000 0.268 144 E C -1.231 175.324 176.600 -0.076 0.000 0.902 144 E CA -1.130 55.158 56.400 -0.188 0.000 0.779 144 E CB 2.840 32.475 29.700 -0.107 0.000 1.172 144 E HN 0.712 nan 8.360 nan 0.000 0.409 145 V N 0.773 120.606 119.914 -0.136 0.000 3.177 145 V HA 0.624 4.743 4.120 -0.002 0.000 0.319 145 V C -0.994 175.065 176.094 -0.059 0.000 1.125 145 V CA -0.387 61.882 62.300 -0.051 0.000 1.029 145 V CB 1.957 33.757 31.823 -0.037 0.000 1.119 145 V HN 0.727 nan 8.190 nan 0.000 0.452 146 Q N 0.315 120.086 119.800 -0.049 0.000 2.418 146 Q HA 0.712 5.051 4.340 -0.002 0.000 0.282 146 Q C -1.228 174.726 176.000 -0.076 0.000 1.044 146 Q CA -0.471 55.296 55.803 -0.060 0.000 0.813 146 Q CB 2.418 31.134 28.738 -0.037 0.000 1.428 146 Q HN 1.110 nan 8.270 nan 0.000 0.402 147 T N -0.745 113.774 114.554 -0.057 0.000 2.893 147 T HA 0.145 4.494 4.350 -0.002 0.000 0.337 147 T C -1.197 173.550 174.700 0.078 0.000 1.587 147 T CA -0.527 61.545 62.100 -0.046 0.000 1.066 147 T CB 1.031 69.862 68.868 -0.062 0.000 1.414 147 T HN 0.745 nan 8.240 nan 0.000 0.488 148 D N 1.740 122.197 120.400 0.096 0.000 2.349 148 D HA 0.205 4.844 4.640 -0.002 0.000 0.214 148 D C 0.151 176.518 176.300 0.112 0.000 1.063 148 D CA -0.037 54.103 54.000 0.233 0.000 0.847 148 D CB 0.356 41.241 40.800 0.143 0.000 0.933 148 D HN 0.453 nan 8.370 nan 0.000 0.513 149 K N 0.085 120.486 120.400 0.000 0.000 2.426 149 K HA 0.361 4.679 4.320 -0.002 0.000 0.251 149 K C 0.422 176.872 176.600 -0.249 0.000 0.941 149 K CA -0.732 55.333 56.287 -0.371 0.000 0.808 149 K CB 2.623 34.972 32.500 -0.251 0.000 1.265 149 K HN -0.225 nan 8.250 nan 0.000 0.432 150 K N -0.022 120.133 120.400 -0.408 0.000 2.141 150 K HA 0.089 4.407 4.320 -0.002 0.000 0.202 150 K C 0.801 177.368 176.600 -0.056 0.000 1.045 150 K CA 0.225 56.409 56.287 -0.171 0.000 0.971 150 K CB 0.168 32.540 32.500 -0.213 0.000 0.795 150 K HN 0.188 nan 8.250 nan 0.000 0.459 151 S N 1.418 117.076 115.700 -0.070 0.000 2.430 151 S HA 0.341 4.810 4.470 -0.002 0.000 0.289 151 S C -0.950 173.630 174.600 -0.034 0.000 1.143 151 S CA -0.653 57.534 58.200 -0.022 0.000 1.067 151 S CB 0.812 64.008 63.200 -0.007 0.000 0.964 151 S HN 0.126 nan 8.310 nan 0.000 0.485 152 V N 4.909 124.814 119.914 -0.015 0.000 3.001 152 V HA 0.675 4.794 4.120 -0.002 0.000 0.314 152 V C -0.069 176.016 176.094 -0.014 0.000 1.099 152 V CA -0.716 61.565 62.300 -0.032 0.000 0.989 152 V CB 2.458 34.261 31.823 -0.033 0.000 1.040 152 V HN 0.967 nan 8.190 nan 0.000 0.434 153 T N 2.875 117.409 114.554 -0.034 0.000 2.919 153 T HA 0.429 4.777 4.350 -0.002 0.000 0.302 153 T C 1.272 175.963 174.700 -0.016 0.000 1.031 153 T CA 0.165 62.249 62.100 -0.027 0.000 1.127 153 T CB 1.337 70.176 68.868 -0.048 0.000 0.952 153 T HN 1.226 nan 8.240 nan 0.000 0.540 154 A N 1.509 124.315 122.820 -0.023 0.000 2.032 154 A HA -0.191 4.127 4.320 -0.002 0.000 0.221 154 A C 2.363 179.951 177.584 0.007 0.000 1.165 154 A CA 1.886 53.849 52.037 -0.124 0.000 0.645 154 A CB -0.902 17.920 19.000 -0.297 0.000 0.807 154 A HN 0.986 nan 8.150 nan 0.000 0.453 155 Q N -0.413 119.331 119.800 -0.094 0.000 1.990 155 Q HA -0.245 4.094 4.340 -0.002 0.000 0.200 155 Q C 2.138 178.103 176.000 -0.059 0.000 0.980 155 Q CA 1.862 57.449 55.803 -0.359 0.000 0.832 155 Q CB -0.263 28.057 28.738 -0.697 0.000 0.897 155 Q HN 0.799 nan 8.270 nan 0.000 0.427 156 E N 0.129 120.320 120.200 -0.015 0.000 2.049 156 E HA -0.233 4.116 4.350 -0.002 0.000 0.198 156 E C 2.044 178.623 176.600 -0.035 0.000 1.007 156 E CA 1.810 58.167 56.400 -0.071 0.000 0.809 156 E CB -0.281 29.206 29.700 -0.356 0.000 0.749 156 E HN 0.511 nan 8.360 nan 0.000 0.450 157 L N 0.544 121.782 121.223 0.026 0.000 2.362 157 L HA -0.088 4.251 4.340 -0.002 0.000 0.219 157 L C 2.236 179.219 176.870 0.188 0.000 1.134 157 L CA 0.852 55.746 54.840 0.090 0.000 0.807 157 L CB -0.492 41.650 42.059 0.138 0.000 0.927 157 L HN 0.144 nan 8.230 nan 0.000 0.447 158 D N 1.149 121.727 120.400 0.296 0.000 2.091 158 D HA -0.122 4.517 4.640 -0.002 0.000 0.199 158 D C 2.214 178.682 176.300 0.279 0.000 0.980 158 D CA 1.244 55.456 54.000 0.353 0.000 0.831 158 D CB 0.027 41.165 40.800 0.562 0.000 0.987 158 D HN 0.263 nan 8.370 nan 0.000 0.460 159 I N 0.524 121.316 120.570 0.370 0.000 2.194 159 I HA -0.295 3.873 4.170 -0.002 0.000 0.246 159 I C 2.371 178.688 176.117 0.333 0.000 1.093 159 I CA 1.228 62.813 61.300 0.475 0.000 1.355 159 I CB -0.221 38.107 38.000 0.547 0.000 1.046 159 I HN 0.016 nan 8.210 nan 0.000 0.413 160 K N 0.664 121.195 120.400 0.219 0.000 2.103 160 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 160 K C 2.170 178.919 176.600 0.248 0.000 1.048 160 K CA 1.597 57.990 56.287 0.177 0.000 0.930 160 K CB -0.220 32.317 32.500 0.063 0.000 0.716 160 K HN 0.376 nan 8.250 nan 0.000 0.444 161 A N 1.194 124.150 122.820 0.225 0.000 1.943 161 A HA -0.017 4.301 4.320 -0.002 0.000 0.213 161 A C 1.980 179.740 177.584 0.293 0.000 1.181 161 A CA 0.509 52.724 52.037 0.297 0.000 0.653 161 A CB -0.084 18.974 19.000 0.096 0.000 0.833 161 A HN 0.128 nan 8.150 nan 0.000 0.451 162 R N -0.314 120.281 120.500 0.158 0.000 2.090 162 R HA -0.097 4.242 4.340 -0.002 0.000 0.228 162 R C 2.051 178.446 176.300 0.157 0.000 1.110 162 R CA 1.272 57.416 56.100 0.073 0.000 0.973 162 R CB -0.423 29.772 30.300 -0.174 0.000 0.869 162 R HN 0.565 nan 8.270 nan 0.000 0.440 163 N N 1.028 119.870 118.700 0.237 0.000 2.094 163 N HA -0.234 4.504 4.740 -0.002 0.000 0.191 163 N C 1.433 177.023 175.510 0.135 0.000 1.023 163 N CA 1.433 54.621 53.050 0.230 0.000 0.857 163 N CB -0.260 38.383 38.487 0.261 0.000 1.013 163 N HN 0.174 nan 8.380 nan 0.000 0.426 164 F N 0.392 120.350 119.950 0.013 0.000 2.102 164 F HA 0.002 4.528 4.527 -0.002 0.000 0.298 164 F C 1.916 177.588 175.800 -0.213 0.000 1.105 164 F CA 1.167 59.076 58.000 -0.152 0.000 1.239 164 F CB -0.129 38.681 39.000 -0.317 0.000 0.991 164 F HN 0.050 nan 8.300 nan 0.000 0.474 165 L N -0.312 120.959 121.223 0.080 0.000 2.240 165 L HA -0.129 4.210 4.340 -0.002 0.000 0.211 165 L C 2.316 179.141 176.870 -0.075 0.000 1.106 165 L CA 0.381 55.224 54.840 0.006 0.000 0.793 165 L CB -0.435 41.656 42.059 0.054 0.000 0.927 165 L HN 0.233 nan 8.230 nan 0.000 0.446 166 I N 0.446 120.986 120.570 -0.050 0.000 2.045 166 I HA -0.359 3.810 4.170 -0.002 0.000 0.233 166 I C 1.972 178.057 176.117 -0.053 0.000 1.048 166 I CA 1.873 63.164 61.300 -0.016 0.000 1.313 166 I CB -0.323 37.739 38.000 0.104 0.000 1.043 166 I HN 0.327 nan 8.210 nan 0.000 0.393 167 N N 0.608 119.248 118.700 -0.100 0.000 2.272 167 N HA -0.190 4.548 4.740 -0.002 0.000 0.185 167 N C 1.496 176.854 175.510 -0.252 0.000 1.014 167 N CA 1.225 54.176 53.050 -0.165 0.000 0.870 167 N CB -0.055 38.305 38.487 -0.212 0.000 0.975 167 N HN 0.277 nan 8.380 nan 0.000 0.433 168 K N -0.679 119.506 120.400 -0.358 0.000 2.335 168 K HA 0.241 4.559 4.320 -0.002 0.000 0.195 168 K C 0.969 177.494 176.600 -0.126 0.000 1.058 168 K CA 0.575 56.672 56.287 -0.317 0.000 0.988 168 K CB 0.592 32.746 32.500 -0.576 0.000 0.880 168 K HN -0.136 nan 8.250 nan 0.000 0.513 169 K N 0.683 121.045 120.400 -0.063 0.000 2.438 169 K HA 0.212 4.531 4.320 -0.002 0.000 0.206 169 K C -0.863 175.785 176.600 0.080 0.000 1.081 169 K CA 0.021 56.335 56.287 0.046 0.000 1.053 169 K CB 0.492 33.050 32.500 0.096 0.000 0.908 169 K HN 0.156 nan 8.250 nan 0.000 0.556 170 N N 1.875 120.579 118.700 0.006 0.000 2.667 170 N HA -0.227 4.511 4.740 -0.002 0.000 0.263 170 N C 0.798 176.323 175.510 0.025 0.000 1.038 170 N CA 0.449 53.499 53.050 0.000 0.000 0.749 170 N CB -1.277 37.198 38.487 -0.021 0.000 0.892 170 N HN 0.150 nan 8.380 nan 0.000 0.546 171 L N -0.277 120.936 121.223 -0.018 0.000 2.093 171 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 171 L C 0.119 176.859 176.870 -0.216 0.000 1.085 171 L CA 1.776 56.550 54.840 -0.110 0.000 0.755 171 L CB 0.058 41.874 42.059 -0.404 0.000 0.904 171 L HN 0.403 nan 8.230 nan 0.000 0.435 172 Y N -0.749 119.630 120.300 0.131 0.000 2.396 172 Y HA 0.498 5.046 4.550 -0.003 0.000 0.332 172 Y C -0.051 175.904 175.900 0.092 0.000 1.034 172 Y CA -1.088 57.071 58.100 0.098 0.000 1.057 172 Y CB 1.377 39.890 38.460 0.088 0.000 1.220 172 Y HN 0.002 nan 8.280 nan 0.000 0.440 173 E N 1.241 121.573 120.200 0.219 0.000 2.396 173 E HA 0.282 4.630 4.350 -0.002 0.000 0.251 173 E C 0.058 176.795 176.600 0.229 0.000 0.949 173 E CA -0.855 55.660 56.400 0.191 0.000 0.834 173 E CB 1.350 31.130 29.700 0.133 0.000 1.309 173 E HN 0.592 nan 8.360 nan 0.000 0.405 174 F N 1.169 121.170 119.950 0.085 0.000 2.095 174 F HA -0.248 4.275 4.527 -0.007 0.000 0.298 174 F C 1.726 177.566 175.800 0.067 0.000 1.104 174 F CA 1.913 59.957 58.000 0.072 0.000 1.232 174 F CB 0.044 39.074 39.000 0.049 0.000 0.987 174 F HN 0.398 nan 8.300 nan 0.000 0.475 175 N N -1.066 117.783 118.700 0.248 0.000 2.158 175 N HA -0.091 4.647 4.740 -0.002 0.000 0.190 175 N C 1.249 176.791 175.510 0.053 0.000 1.060 175 N CA 1.230 54.351 53.050 0.118 0.000 0.872 175 N CB -0.128 38.455 38.487 0.161 0.000 1.055 175 N HN 0.265 nan 8.380 nan 0.000 0.452 176 S N -1.199 114.554 115.700 0.089 0.000 4.093 176 S HA 0.438 4.906 4.470 -0.002 0.000 0.213 176 S C -0.681 173.996 174.600 0.128 0.000 1.039 176 S CA -0.512 57.754 58.200 0.111 0.000 1.687 176 S CB 0.774 64.027 63.200 0.087 0.000 0.882 176 S HN 0.392 nan 8.310 nan 0.000 0.701 177 S N -0.112 115.647 115.700 0.099 0.000 2.537 177 S HA 0.520 4.989 4.470 -0.002 0.000 0.271 177 S C -2.666 171.894 174.600 -0.068 0.000 1.148 177 S CA -0.978 57.263 58.200 0.068 0.000 0.868 177 S CB 1.339 64.646 63.200 0.177 0.000 1.115 177 S HN 0.296 nan 8.310 nan 0.000 0.461 178 P HA 0.089 nan 4.420 nan 0.000 0.226 178 P C -0.589 176.365 177.300 -0.577 0.000 1.153 178 P CA 0.908 63.702 63.100 -0.509 0.000 0.777 178 P CB -0.208 31.024 31.700 -0.781 0.000 0.794 179 Y N -0.393 119.926 120.300 0.031 0.000 2.327 179 Y HA 0.142 4.691 4.550 -0.002 0.000 0.336 179 Y C 1.872 177.814 175.900 0.069 0.000 1.035 179 Y CA -0.990 57.135 58.100 0.040 0.000 1.165 179 Y CB 0.859 39.333 38.460 0.023 0.000 1.181 179 Y HN -0.241 nan 8.280 nan 0.000 0.494 180 E N 1.698 122.038 120.200 0.235 0.000 2.007 180 E HA -0.135 4.213 4.350 -0.002 0.000 0.203 180 E C 0.659 177.381 176.600 0.202 0.000 1.020 180 E CA 1.822 58.333 56.400 0.186 0.000 0.845 180 E CB -0.196 29.593 29.700 0.148 0.000 0.779 180 E HN 0.747 nan 8.360 nan 0.000 0.466 181 T N -3.450 111.216 114.554 0.187 0.000 2.905 181 T HA 0.801 5.150 4.350 -0.002 0.000 0.283 181 T C 0.106 174.892 174.700 0.144 0.000 1.031 181 T CA -0.505 61.707 62.100 0.187 0.000 1.002 181 T CB 1.994 70.963 68.868 0.168 0.000 1.200 181 T HN 0.277 nan 8.240 nan 0.000 0.560 182 G N 0.448 109.348 108.800 0.166 0.000 2.658 182 G HA2 0.535 4.494 3.960 -0.002 0.000 0.301 182 G HA3 0.535 4.494 3.960 -0.002 0.000 0.301 182 G C -1.854 173.171 174.900 0.207 0.000 1.481 182 G CA -0.964 44.164 45.100 0.047 0.000 0.931 182 G HN 1.233 nan 8.290 nan 0.000 0.573 183 Y N 0.289 120.673 120.300 0.140 0.000 2.519 183 Y HA 0.773 5.321 4.550 -0.003 0.000 0.336 183 Y C -1.160 174.855 175.900 0.191 0.000 1.089 183 Y CA -1.860 56.378 58.100 0.232 0.000 1.025 183 Y CB 1.640 40.238 38.460 0.230 0.000 1.318 183 Y HN 0.622 nan 8.280 nan 0.000 0.452 184 I N 4.683 125.498 120.570 0.408 0.000 2.307 184 I HA 0.385 4.554 4.170 -0.002 0.000 0.289 184 I C -0.880 175.384 176.117 0.246 0.000 1.021 184 I CA -0.653 60.765 61.300 0.197 0.000 1.224 184 I CB 0.686 38.779 38.000 0.155 0.000 1.376 184 I HN 0.857 nan 8.210 nan 0.000 0.470 185 K N 7.244 127.721 120.400 0.129 0.000 2.182 185 K HA 0.453 4.772 4.320 -0.002 0.000 0.262 185 K C -1.626 174.881 176.600 -0.155 0.000 0.957 185 K CA -0.455 55.924 56.287 0.153 0.000 0.842 185 K CB 1.214 33.877 32.500 0.272 0.000 1.099 185 K HN 0.344 nan 8.250 nan 0.000 0.438 186 F N 3.613 123.297 119.950 -0.442 0.000 2.432 186 F HA 0.478 5.004 4.527 -0.003 0.000 0.329 186 F C 0.178 175.829 175.800 -0.249 0.000 1.076 186 F CA -0.816 56.857 58.000 -0.545 0.000 1.018 186 F CB 1.309 39.616 39.000 -1.156 0.000 1.201 186 F HN 0.301 nan 8.300 nan 0.000 0.489 187 I N 1.416 122.013 120.570 0.046 0.000 2.719 187 I HA 0.160 4.329 4.170 -0.002 0.000 0.275 187 I C -0.524 175.655 176.117 0.104 0.000 1.228 187 I CA -0.443 60.896 61.300 0.065 0.000 1.035 187 I CB 0.683 38.692 38.000 0.015 0.000 1.286 187 I HN 0.491 nan 8.210 nan 0.000 0.531 188 E N 3.485 123.793 120.200 0.181 0.000 2.437 188 E HA -0.014 4.335 4.350 -0.002 0.000 0.263 188 E C 0.297 176.960 176.600 0.105 0.000 1.030 188 E CA 0.018 56.522 56.400 0.172 0.000 0.934 188 E CB 0.741 30.575 29.700 0.224 0.000 0.943 188 E HN 0.508 nan 8.360 nan 0.000 0.444 189 N N 2.135 120.882 118.700 0.079 0.000 3.243 189 N HA -0.052 4.687 4.740 -0.002 0.000 0.310 189 N C -0.417 175.122 175.510 0.048 0.000 1.313 189 N CA -0.157 52.925 53.050 0.053 0.000 1.204 189 N CB -0.400 38.111 38.487 0.040 0.000 1.483 189 N HN 0.394 nan 8.380 nan 0.000 0.553 190 N N -2.399 116.333 118.700 0.054 0.000 1.926 190 N HA 0.130 4.869 4.740 -0.002 0.000 0.221 190 N C 0.868 176.408 175.510 0.049 0.000 1.410 190 N CA 0.069 53.146 53.050 0.045 0.000 0.711 190 N CB -0.037 38.476 38.487 0.042 0.000 1.126 190 N HN 0.225 nan 8.380 nan 0.000 0.546 191 G N 0.729 109.564 108.800 0.057 0.000 2.241 191 G HA2 -0.349 3.609 3.960 -0.002 0.000 0.244 191 G HA3 -0.349 3.609 3.960 -0.002 0.000 0.244 191 G C -0.062 174.892 174.900 0.092 0.000 0.998 191 G CA 0.071 45.208 45.100 0.061 0.000 0.621 191 G HN 0.708 nan 8.290 nan 0.000 0.519 192 N N 1.664 120.430 118.700 0.110 0.000 2.414 192 N HA 0.397 5.136 4.740 -0.002 0.000 0.268 192 N C 0.427 176.080 175.510 0.238 0.000 1.286 192 N CA 1.356 54.500 53.050 0.157 0.000 0.896 192 N CB 0.443 39.015 38.487 0.142 0.000 1.093 192 N HN 0.595 nan 8.380 nan 0.000 0.480 193 T N 2.468 117.174 114.554 0.254 0.000 3.226 193 T HA 0.322 4.670 4.350 -0.002 0.000 0.378 193 T C 0.007 174.929 174.700 0.370 0.000 1.380 193 T CA -0.935 61.325 62.100 0.268 0.000 1.396 193 T CB -1.101 67.863 68.868 0.160 0.000 1.044 193 T HN 0.348 nan 8.240 nan 0.000 0.586 194 F N 1.484 121.533 119.950 0.165 0.000 2.410 194 F HA 0.820 5.345 4.527 -0.003 0.000 0.334 194 F C 0.105 176.075 175.800 0.284 0.000 1.134 194 F CA -1.340 56.753 58.000 0.155 0.000 1.227 194 F CB 0.714 39.730 39.000 0.027 0.000 1.194 194 F HN 0.509 nan 8.300 nan 0.000 0.571 195 W N 1.378 122.788 121.300 0.182 0.000 2.902 195 W HA 0.632 5.290 4.660 -0.003 0.000 0.346 195 W C -2.555 174.232 176.519 0.446 0.000 1.139 195 W CA -2.223 55.209 57.345 0.146 0.000 1.139 195 W CB 0.349 29.870 29.460 0.102 0.000 1.439 195 W HN 0.669 nan 8.180 nan 0.000 0.558 196 Y N 1.340 121.903 120.300 0.438 0.000 2.386 196 Y HA 0.099 4.648 4.550 -0.002 0.000 0.334 196 Y C 0.020 176.202 175.900 0.469 0.000 1.002 196 Y CA -1.165 57.099 58.100 0.272 0.000 1.068 196 Y CB 2.225 40.856 38.460 0.286 0.000 1.203 196 Y HN 0.291 nan 8.280 nan 0.000 0.443 197 D N 3.021 123.753 120.400 0.552 0.000 2.390 197 D HA 0.098 4.736 4.640 -0.002 0.000 0.249 197 D C 0.110 176.749 176.300 0.565 0.000 1.144 197 D CA 0.313 54.653 54.000 0.567 0.000 0.880 197 D CB 1.478 42.501 40.800 0.371 0.000 1.182 197 D HN 0.646 nan 8.370 nan 0.000 0.451 198 M N 2.400 122.311 119.600 0.518 0.000 2.516 198 M HA 0.126 4.604 4.480 -0.002 0.000 0.259 198 M C 0.378 176.933 176.300 0.425 0.000 1.146 198 M CA 0.257 55.858 55.300 0.502 0.000 1.122 198 M CB 0.288 33.118 32.600 0.382 0.000 1.341 198 M HN 0.336 nan 8.290 nan 0.000 0.478 199 M N 1.303 121.134 119.600 0.386 0.000 2.283 199 M HA 0.397 4.876 4.480 -0.002 0.000 0.314 199 M C -2.335 174.070 176.300 0.175 0.000 1.153 199 M CA -1.773 53.671 55.300 0.239 0.000 1.084 199 M CB 0.275 33.031 32.600 0.260 0.000 1.468 199 M HN -0.175 nan 8.290 nan 0.000 0.474 200 P HA 0.469 nan 4.420 nan 0.000 0.287 200 P C -1.405 175.612 177.300 -0.471 0.000 1.290 200 P CA -0.679 62.227 63.100 -0.323 0.000 0.889 200 P CB 0.835 32.028 31.700 -0.845 0.000 1.190 201 A N 2.023 124.628 122.820 -0.359 0.000 2.371 201 A HA 0.531 4.850 4.320 -0.002 0.000 0.257 201 A C -1.988 175.500 177.584 -0.159 0.000 1.089 201 A CA -1.323 50.359 52.037 -0.592 0.000 0.794 201 A CB -1.115 17.706 19.000 -0.298 0.000 1.029 201 A HN 0.462 nan 8.150 nan 0.000 0.488 202 P HA 0.497 nan 4.420 nan 0.000 0.274 202 P C 0.542 177.929 177.300 0.144 0.000 1.231 202 P CA 1.080 64.249 63.100 0.115 0.000 0.790 202 P CB 1.303 33.057 31.700 0.090 0.000 0.951 203 G N 1.404 110.297 108.800 0.155 0.000 2.395 203 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.201 203 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.201 203 G C -0.220 174.720 174.900 0.066 0.000 1.206 203 G CA 0.507 45.665 45.100 0.096 0.000 1.210 203 G HN 0.540 nan 8.290 nan 0.000 0.557 204 D N -0.820 119.616 120.400 0.060 0.000 2.409 204 D HA 0.160 4.798 4.640 -0.002 0.000 0.301 204 D C 0.733 177.046 176.300 0.023 0.000 1.095 204 D CA 0.613 54.581 54.000 -0.053 0.000 0.929 204 D CB 0.375 41.145 40.800 -0.050 0.000 1.623 204 D HN 0.173 nan 8.370 nan 0.000 0.506 205 K N 0.179 120.643 120.400 0.108 0.000 2.362 205 K HA 0.418 4.737 4.320 -0.002 0.000 0.245 205 K C -0.473 176.339 176.600 0.354 0.000 1.040 205 K CA -0.572 55.816 56.287 0.169 0.000 0.961 205 K CB 0.379 32.927 32.500 0.081 0.000 1.252 205 K HN 0.108 nan 8.250 nan 0.000 0.503 206 F N 0.461 120.483 119.950 0.120 0.000 2.617 206 F HA 0.234 4.759 4.527 -0.004 0.000 0.325 206 F C -0.958 174.831 175.800 -0.017 0.000 1.179 206 F CA -1.082 56.931 58.000 0.021 0.000 0.965 206 F CB 1.470 40.420 39.000 -0.084 0.000 1.232 206 F HN 0.318 nan 8.300 nan 0.000 0.461 207 D N 5.047 125.157 120.400 -0.483 0.000 2.338 207 D HA 0.131 4.769 4.640 -0.002 0.000 0.255 207 D C 0.822 176.604 176.300 -0.864 0.000 1.237 207 D CA 0.480 54.182 54.000 -0.498 0.000 0.883 207 D CB 1.409 42.053 40.800 -0.260 0.000 1.087 207 D HN 0.821 nan 8.370 nan 0.000 0.485 208 Q N 1.718 121.075 119.800 -0.737 0.000 2.016 208 Q HA -0.134 4.204 4.340 -0.002 0.000 0.200 208 Q C 1.694 177.455 176.000 -0.398 0.000 0.978 208 Q CA 1.254 56.707 55.803 -0.582 0.000 0.833 208 Q CB -0.075 28.521 28.738 -0.237 0.000 0.895 208 Q HN 0.495 nan 8.270 nan 0.000 0.427 209 S N 0.339 115.707 115.700 -0.554 0.000 2.453 209 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 209 S C 1.766 176.290 174.600 -0.127 0.000 1.005 209 S CA 0.798 58.609 58.200 -0.647 0.000 0.949 209 S CB 0.039 62.616 63.200 -1.038 0.000 0.774 209 S HN 0.178 nan 8.310 nan 0.000 0.510 210 K N -0.991 119.300 120.400 -0.182 0.000 2.365 210 K HA -0.014 4.304 4.320 -0.002 0.000 0.197 210 K C 1.573 178.111 176.600 -0.103 0.000 1.042 210 K CA 0.551 56.764 56.287 -0.122 0.000 0.987 210 K CB -0.100 32.326 32.500 -0.122 0.000 0.779 210 K HN 0.583 nan 8.250 nan 0.000 0.484 211 Y N 0.816 120.989 120.300 -0.212 0.000 2.301 211 Y HA 0.058 4.607 4.550 -0.001 0.000 0.295 211 Y C 1.643 177.454 175.900 -0.148 0.000 1.126 211 Y CA 0.616 58.633 58.100 -0.137 0.000 1.154 211 Y CB -0.034 38.403 38.460 -0.039 0.000 1.075 211 Y HN -0.123 nan 8.280 nan 0.000 0.534 212 L N 0.160 121.443 121.223 0.100 0.000 2.211 212 L HA -0.355 3.984 4.340 -0.002 0.000 0.216 212 L C 2.537 179.477 176.870 0.117 0.000 1.092 212 L CA 1.817 56.756 54.840 0.165 0.000 0.767 212 L CB -0.563 41.735 42.059 0.398 0.000 0.894 212 L HN 0.418 nan 8.230 nan 0.000 0.437 213 M N -0.073 119.421 119.600 -0.177 0.000 2.288 213 M HA -0.177 4.302 4.480 -0.002 0.000 0.266 213 M C 2.410 178.409 176.300 -0.501 0.000 1.072 213 M CA 1.259 56.131 55.300 -0.714 0.000 1.132 213 M CB -0.018 32.163 32.600 -0.698 0.000 1.386 213 M HN 0.390 nan 8.290 nan 0.000 0.432 214 M N -1.319 117.967 119.600 -0.524 0.000 2.413 214 M HA -0.277 4.201 4.480 -0.002 0.000 0.258 214 M C 0.731 176.793 176.300 -0.397 0.000 1.081 214 M CA 1.939 56.910 55.300 -0.549 0.000 1.047 214 M CB -1.131 30.993 32.600 -0.792 0.000 1.390 214 M HN 0.268 nan 8.290 nan 0.000 0.438 215 Y N 1.220 121.375 120.300 -0.241 0.000 2.482 215 Y HA 0.085 4.634 4.550 -0.002 0.000 0.270 215 Y C 2.080 177.959 175.900 -0.036 0.000 1.152 215 Y CA 0.222 58.267 58.100 -0.093 0.000 1.292 215 Y CB -0.328 38.166 38.460 0.057 0.000 1.070 215 Y HN 0.595 nan 8.280 nan 0.000 0.528 216 N N 0.569 119.298 118.700 0.048 0.000 2.244 216 N HA -0.213 4.525 4.740 -0.002 0.000 0.183 216 N C 1.199 176.727 175.510 0.030 0.000 1.016 216 N CA 1.119 54.192 53.050 0.039 0.000 0.866 216 N CB -0.559 37.869 38.487 -0.098 0.000 0.980 216 N HN 0.298 nan 8.380 nan 0.000 0.430 217 D N 1.390 121.783 120.400 -0.010 0.000 2.292 217 D HA -0.319 4.320 4.640 -0.002 0.000 0.205 217 D C 0.526 176.836 176.300 0.017 0.000 0.994 217 D CA 1.391 55.384 54.000 -0.012 0.000 0.897 217 D CB -1.112 39.654 40.800 -0.057 0.000 0.907 217 D HN 0.605 nan 8.370 nan 0.000 0.467 218 N N -1.431 117.295 118.700 0.042 0.000 2.708 218 N HA -0.318 4.420 4.740 -0.002 0.000 0.251 218 N C -0.729 174.784 175.510 0.005 0.000 1.123 218 N CA 0.769 53.833 53.050 0.023 0.000 0.739 218 N CB -0.887 37.614 38.487 0.023 0.000 1.113 218 N HN 0.212 nan 8.380 nan 0.000 0.561 219 K N 1.679 122.068 120.400 -0.018 0.000 2.036 219 K HA -0.068 4.250 4.320 -0.002 0.000 0.246 219 K C 0.311 176.877 176.600 -0.056 0.000 1.189 219 K CA 0.871 57.102 56.287 -0.095 0.000 1.255 219 K CB -0.635 31.736 32.500 -0.214 0.000 0.909 219 K HN 0.302 nan 8.250 nan 0.000 0.382 220 T N 0.489 115.026 114.554 -0.027 0.000 2.802 220 T HA 0.383 4.731 4.350 -0.002 0.000 0.305 220 T C 0.435 175.142 174.700 0.012 0.000 1.053 220 T CA -0.239 61.858 62.100 -0.005 0.000 1.058 220 T CB 0.908 69.783 68.868 0.012 0.000 0.988 220 T HN 0.537 nan 8.240 nan 0.000 0.539 221 V N -1.302 118.638 119.914 0.044 0.000 3.156 221 V HA 0.769 4.888 4.120 -0.002 0.000 0.310 221 V C -1.397 174.737 176.094 0.066 0.000 1.234 221 V CA -1.200 61.151 62.300 0.085 0.000 1.065 221 V CB 1.838 33.763 31.823 0.170 0.000 1.088 221 V HN 1.021 nan 8.190 nan 0.000 0.451 222 D N 0.073 120.519 120.400 0.078 0.000 2.381 222 D HA 0.526 5.165 4.640 -0.002 0.000 0.235 222 D C 1.039 177.380 176.300 0.068 0.000 1.068 222 D CA 0.341 54.376 54.000 0.059 0.000 0.832 222 D CB 2.023 42.855 40.800 0.052 0.000 1.101 222 D HN 0.774 nan 8.370 nan 0.000 0.515 223 S N 3.669 119.411 115.700 0.071 0.000 2.406 223 S HA -0.182 4.286 4.470 -0.002 0.000 0.228 223 S C 1.502 176.138 174.600 0.060 0.000 1.020 223 S CA 0.542 58.785 58.200 0.072 0.000 0.965 223 S CB -0.327 62.936 63.200 0.105 0.000 0.798 223 S HN 0.634 nan 8.310 nan 0.000 0.488 224 K N 2.011 122.459 120.400 0.079 0.000 2.211 224 K HA 0.044 4.362 4.320 -0.002 0.000 0.203 224 K C 1.895 178.510 176.600 0.026 0.000 1.050 224 K CA 1.421 57.738 56.287 0.050 0.000 0.945 224 K CB -0.358 32.184 32.500 0.069 0.000 0.732 224 K HN 0.554 nan 8.250 nan 0.000 0.451 225 S N 0.322 116.042 115.700 0.033 0.000 2.506 225 S HA 0.107 4.575 4.470 -0.002 0.000 0.219 225 S C 0.820 175.433 174.600 0.021 0.000 1.031 225 S CA -0.593 57.621 58.200 0.024 0.000 0.911 225 S CB 0.089 63.309 63.200 0.033 0.000 0.812 225 S HN 0.092 nan 8.310 nan 0.000 0.497 226 V N 2.383 122.319 119.914 0.035 0.000 3.096 226 V HA 0.329 4.448 4.120 -0.002 0.000 0.306 226 V C -0.591 175.491 176.094 -0.019 0.000 1.088 226 V CA 0.013 62.344 62.300 0.052 0.000 1.129 226 V CB 1.034 32.940 31.823 0.138 0.000 1.014 226 V HN 0.420 nan 8.190 nan 0.000 0.486 227 K N 5.663 126.035 120.400 -0.046 0.000 2.378 227 K HA 0.614 4.932 4.320 -0.002 0.000 0.252 227 K C -1.340 175.100 176.600 -0.267 0.000 0.931 227 K CA -0.503 55.702 56.287 -0.137 0.000 0.794 227 K CB 2.145 34.588 32.500 -0.095 0.000 1.181 227 K HN 0.526 nan 8.250 nan 0.000 0.425 228 I N 2.188 122.521 120.570 -0.394 0.000 2.378 228 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 228 I C -0.359 175.514 176.117 -0.407 0.000 0.992 228 I CA -0.739 60.193 61.300 -0.613 0.000 1.154 228 I CB 1.602 39.164 38.000 -0.730 0.000 1.315 228 I HN 0.488 nan 8.210 nan 0.000 0.448 229 E N 5.930 125.941 120.200 -0.316 0.000 2.191 229 E HA 0.459 4.808 4.350 -0.002 0.000 0.263 229 E C -1.217 175.215 176.600 -0.280 0.000 0.881 229 E CA -0.779 55.490 56.400 -0.217 0.000 0.757 229 E CB 3.210 32.870 29.700 -0.066 0.000 1.147 229 E HN 0.253 nan 8.360 nan 0.000 0.414 230 V N 4.263 123.972 119.914 -0.341 0.000 2.350 230 V HA 0.153 4.271 4.120 -0.002 0.000 0.276 230 V C -0.311 175.491 176.094 -0.487 0.000 1.028 230 V CA -0.476 61.627 62.300 -0.328 0.000 0.860 230 V CB 0.672 32.365 31.823 -0.217 0.000 0.990 230 V HN 0.619 nan 8.190 nan 0.000 0.453 231 H N 6.142 124.917 119.070 -0.491 0.000 2.481 231 H HA 0.645 5.199 4.556 -0.003 0.000 0.333 231 H C -0.752 174.258 175.328 -0.530 0.000 1.066 231 H CA -0.366 55.318 56.048 -0.606 0.000 1.209 231 H CB 2.035 31.117 29.762 -1.132 0.000 1.445 231 H HN 0.415 nan 8.280 nan 0.000 0.488 232 L N 2.231 123.331 121.223 -0.206 0.000 2.434 232 L HA 0.386 4.725 4.340 -0.002 0.000 0.260 232 L C -0.053 176.771 176.870 -0.076 0.000 0.983 232 L CA -0.790 53.900 54.840 -0.249 0.000 0.820 232 L CB 2.707 44.444 42.059 -0.536 0.000 1.361 232 L HN 0.620 nan 8.230 nan 0.000 0.410 233 T N -1.401 113.167 114.554 0.025 0.000 2.912 233 T HA 0.676 5.025 4.350 -0.002 0.000 0.299 233 T C -0.553 174.316 174.700 0.281 0.000 1.052 233 T CA -0.543 61.638 62.100 0.135 0.000 0.996 233 T CB 2.174 71.100 68.868 0.096 0.000 1.070 233 T HN 0.705 nan 8.240 nan 0.000 0.465 234 T N -0.201 114.485 114.554 0.220 0.000 2.908 234 T HA 0.661 5.009 4.350 -0.002 0.000 0.290 234 T C -0.830 173.928 174.700 0.097 0.000 1.034 234 T CA -0.866 61.335 62.100 0.169 0.000 1.010 234 T CB 1.886 70.823 68.868 0.115 0.000 1.068 234 T HN 0.923 nan 8.240 nan 0.000 0.481 235 K N 3.063 123.502 120.400 0.066 0.000 2.752 235 K HA 0.313 4.632 4.320 -0.002 0.000 0.199 235 K C -0.060 176.560 176.600 0.033 0.000 1.069 235 K CA -0.363 55.956 56.287 0.053 0.000 1.033 235 K CB -0.535 32.005 32.500 0.065 0.000 1.229 235 K HN 1.061 nan 8.250 nan 0.000 0.572 236 N N 0.318 119.034 118.700 0.026 0.000 3.563 236 N HA -0.193 4.546 4.740 -0.002 0.000 0.244 236 N C 0.211 175.727 175.510 0.010 0.000 0.365 236 N CA 0.827 53.888 53.050 0.019 0.000 2.629 236 N CB -1.200 37.300 38.487 0.021 0.000 1.625 236 N HN 0.525 nan 8.380 nan 0.000 0.299 237 G N 0.000 108.805 108.800 0.008 0.000 5.446 237 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 237 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 237 G CA 0.000 45.101 45.100 0.002 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925