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 1p91_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFSCPLCHQP LSREKNSYIC PQRHQFDXAK EGYVNLLPVQ HKRSRDPGDS DATA SEQUENCE AEXXQARRAF LDAGHYQPLR DAIVAQLRER LDDKATAVLD IGCGEGYYTH DATA SEQUENCE AFADALPEIT TFGLDVSKVA IKAAAKRYPQ VTFCVASSHR LPFSDTSXDA DATA SEQUENCE IIRIYAPCKA EELARVVKPG GWVITATPGP RHLXELKGLI YNEVHLHAPH DATA SEQUENCE AEQLEGFTLQ QSAELCYPXR LRGDEAVALL QXTPFAWRAK PEVWQTLAAK DATA SEQUENCE EVFDCQTDFN IHLWQRSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.529 174.600 -0.118 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 3 F N 2.289 122.137 119.950 -0.170 0.000 2.472 3 F HA 0.653 5.181 4.527 0.001 0.000 0.312 3 F C 1.387 177.045 175.800 -0.237 0.000 1.256 3 F CA 0.052 57.788 58.000 -0.439 0.000 1.275 3 F CB 0.316 38.998 39.000 -0.528 0.000 1.228 3 F HN 0.207 nan 8.300 nan 0.000 0.567 4 S N -0.846 114.808 115.700 -0.078 0.000 2.648 4 S HA 0.387 4.858 4.470 0.001 0.000 0.305 4 S C -1.165 173.385 174.600 -0.084 0.000 1.094 4 S CA -0.795 57.371 58.200 -0.057 0.000 0.983 4 S CB 1.428 64.556 63.200 -0.121 0.000 1.101 4 S HN 0.736 nan 8.310 nan 0.000 0.514 5 C N 3.568 122.883 119.300 0.024 0.000 2.576 5 C HA 0.357 4.818 4.460 0.001 0.000 0.401 5 C C -1.321 173.667 174.990 -0.002 0.000 1.314 5 C CA -1.681 57.379 59.018 0.070 0.000 1.855 5 C CB 0.030 27.931 27.740 0.267 0.000 2.537 5 C HN 0.662 nan 8.230 nan 0.000 0.578 6 P HA -0.088 nan 4.420 nan 0.000 0.221 6 P C 0.894 178.274 177.300 0.133 0.000 1.145 6 P CA 1.400 64.435 63.100 -0.108 0.000 0.795 6 P CB 0.185 31.754 31.700 -0.218 0.000 0.775 7 L N -1.557 119.742 121.223 0.127 0.000 2.347 7 L HA 0.016 4.357 4.340 0.001 0.000 0.196 7 L C 2.257 179.189 176.870 0.103 0.000 1.072 7 L CA 1.135 56.004 54.840 0.049 0.000 0.817 7 L CB -0.941 40.936 42.059 -0.303 0.000 1.029 7 L HN 0.048 nan 8.230 nan 0.000 0.478 8 C N -3.261 116.160 119.300 0.202 0.000 2.791 8 C HA 0.323 4.784 4.460 0.001 0.000 0.270 8 C C 0.650 175.772 174.990 0.221 0.000 1.257 8 C CA -0.516 58.609 59.018 0.178 0.000 1.699 8 C CB -1.156 26.742 27.740 0.263 0.000 1.904 8 C HN 0.641 nan 8.230 nan 0.000 0.603 9 H N 0.530 119.636 119.070 0.060 0.000 2.791 9 H HA -0.139 4.418 4.556 0.002 0.000 0.302 9 H C 0.010 175.367 175.328 0.047 0.000 1.198 9 H CA 1.391 57.458 56.048 0.031 0.000 1.145 9 H CB -2.193 27.576 29.762 0.012 0.000 1.385 9 H HN 0.753 nan 8.280 nan 0.000 0.409 10 Q N -0.217 119.695 119.800 0.186 0.000 2.297 10 Q HA 0.433 4.773 4.340 0.001 0.000 0.268 10 Q C -2.364 173.711 176.000 0.125 0.000 1.045 10 Q CA -2.197 53.688 55.803 0.136 0.000 0.861 10 Q CB 1.721 30.537 28.738 0.131 0.000 1.344 10 Q HN 0.007 nan 8.270 nan 0.000 0.452 11 P HA -0.124 nan 4.420 nan 0.000 0.261 11 P C -1.119 176.274 177.300 0.155 0.000 1.165 11 P CA 0.794 63.962 63.100 0.113 0.000 0.759 11 P CB 0.285 32.041 31.700 0.094 0.000 0.772 12 L N 3.377 124.719 121.223 0.199 0.000 2.268 12 L HA 0.180 4.520 4.340 0.001 0.000 0.289 12 L C 0.460 177.505 176.870 0.292 0.000 1.064 12 L CA -0.145 54.860 54.840 0.274 0.000 0.824 12 L CB 0.375 42.623 42.059 0.314 0.000 1.202 12 L HN 0.348 nan 8.230 nan 0.000 0.433 13 S N 3.556 119.370 115.700 0.191 0.000 2.565 13 S HA 0.390 4.860 4.470 0.001 0.000 0.274 13 S C -0.023 174.597 174.600 0.034 0.000 1.309 13 S CA -0.573 57.696 58.200 0.115 0.000 1.043 13 S CB 1.365 64.609 63.200 0.073 0.000 0.939 13 S HN 0.521 nan 8.310 nan 0.000 0.504 14 R N 1.655 122.113 120.500 -0.070 0.000 2.460 14 R HA 0.355 4.696 4.340 0.001 0.000 0.303 14 R C -0.881 175.304 176.300 -0.192 0.000 0.968 14 R CA -0.428 55.483 56.100 -0.316 0.000 0.889 14 R CB 0.884 30.877 30.300 -0.511 0.000 1.123 14 R HN 0.741 nan 8.270 nan 0.000 0.455 15 E N 4.223 124.305 120.200 -0.196 0.000 2.220 15 E HA 0.144 4.495 4.350 0.001 0.000 0.256 15 E C -0.333 176.201 176.600 -0.110 0.000 0.881 15 E CA -0.667 55.667 56.400 -0.109 0.000 0.766 15 E CB 0.747 30.407 29.700 -0.067 0.000 1.187 15 E HN 0.664 nan 8.360 nan 0.000 0.419 16 K N 3.082 123.433 120.400 -0.082 0.000 8.153 16 K HA -0.269 4.051 4.320 0.001 0.000 0.389 16 K C -0.261 176.294 176.600 -0.075 0.000 0.556 16 K CA 2.447 58.699 56.287 -0.059 0.000 1.356 16 K CB -1.262 31.215 32.500 -0.038 0.000 0.798 16 K HN 0.742 nan 8.250 nan 0.000 1.027 17 N N 0.406 119.068 118.700 -0.064 0.000 2.433 17 N HA 0.206 4.947 4.740 0.001 0.000 0.270 17 N C -1.129 174.364 175.510 -0.028 0.000 1.354 17 N CA 0.041 53.068 53.050 -0.039 0.000 0.889 17 N CB 1.101 39.588 38.487 -0.000 0.000 1.285 17 N HN 0.172 nan 8.380 nan 0.000 0.503 18 S N -0.013 115.620 115.700 -0.112 0.000 2.569 18 S HA 0.537 5.008 4.470 0.001 0.000 0.280 18 S C -1.313 173.171 174.600 -0.194 0.000 1.111 18 S CA -0.473 57.708 58.200 -0.032 0.000 0.887 18 S CB 1.625 64.816 63.200 -0.015 0.000 1.095 18 S HN 0.104 nan 8.310 nan 0.000 0.476 19 Y N 1.102 121.441 120.300 0.065 0.000 2.352 19 Y HA 0.675 5.226 4.550 0.001 0.000 0.339 19 Y C -0.398 175.588 175.900 0.143 0.000 0.992 19 Y CA -0.735 57.424 58.100 0.099 0.000 1.100 19 Y CB 0.918 39.411 38.460 0.056 0.000 1.192 19 Y HN 0.406 nan 8.280 nan 0.000 0.458 20 I N 3.333 124.018 120.570 0.192 0.000 2.545 20 I HA 0.484 4.654 4.170 0.001 0.000 0.292 20 I C -0.442 175.779 176.117 0.173 0.000 1.040 20 I CA -0.693 60.694 61.300 0.145 0.000 1.068 20 I CB 1.458 39.488 38.000 0.050 0.000 1.251 20 I HN 0.723 nan 8.210 nan 0.000 0.424 21 C N 3.320 122.734 119.300 0.190 0.000 2.407 21 C HA 0.626 5.087 4.460 0.001 0.000 0.366 21 C C -1.351 173.692 174.990 0.087 0.000 1.213 21 C CA -1.638 57.486 59.018 0.176 0.000 2.011 21 C CB 1.458 29.358 27.740 0.267 0.000 2.306 21 C HN 0.654 nan 8.230 nan 0.000 0.527 22 P HA -0.158 nan 4.420 nan 0.000 0.218 22 P C 0.811 178.103 177.300 -0.013 0.000 1.152 22 P CA 1.793 64.913 63.100 0.033 0.000 0.857 22 P CB -0.047 31.680 31.700 0.045 0.000 0.787 23 Q N -0.992 118.782 119.800 -0.043 0.000 2.296 23 Q HA 0.231 4.571 4.340 0.001 0.000 0.273 23 Q C -0.435 175.361 176.000 -0.341 0.000 0.900 23 Q CA -0.300 55.403 55.803 -0.167 0.000 0.993 23 Q CB -0.100 28.540 28.738 -0.164 0.000 1.132 23 Q HN 0.167 nan 8.270 nan 0.000 0.439 24 R N 0.242 120.627 120.500 -0.192 0.000 3.205 24 R HA -0.199 4.142 4.340 0.001 0.000 0.249 24 R C -1.189 174.975 176.300 -0.227 0.000 0.937 24 R CA 0.555 56.552 56.100 -0.171 0.000 0.641 24 R CB -2.517 27.696 30.300 -0.145 0.000 1.114 24 R HN 0.492 nan 8.270 nan 0.000 0.451 25 H N 0.258 119.298 119.070 -0.049 0.000 2.511 25 H HA 0.283 4.839 4.556 0.000 0.000 0.328 25 H C -0.105 175.047 175.328 -0.293 0.000 1.044 25 H CA -0.744 55.201 56.048 -0.171 0.000 1.212 25 H CB 1.605 31.363 29.762 -0.007 0.000 1.428 25 H HN 0.248 nan 8.280 nan 0.000 0.483 26 Q N 4.010 123.584 119.800 -0.377 0.000 2.333 26 Q HA 0.389 4.729 4.340 0.001 0.000 0.267 26 Q C -1.672 173.953 176.000 -0.625 0.000 1.012 26 Q CA -0.909 54.704 55.803 -0.317 0.000 0.824 26 Q CB 1.115 29.765 28.738 -0.146 0.000 1.290 26 Q HN 0.511 nan 8.270 nan 0.000 0.449 27 F N 2.416 122.413 119.950 0.077 0.000 2.499 27 F HA 0.358 4.885 4.527 0.000 0.000 0.333 27 F C -0.189 175.653 175.800 0.070 0.000 1.138 27 F CA -0.894 57.131 58.000 0.041 0.000 0.945 27 F CB 1.596 40.582 39.000 -0.022 0.000 1.181 27 F HN 0.489 nan 8.300 nan 0.000 0.435 31 K N 0.248 120.593 120.400 -0.092 0.000 2.173 31 K HA -0.227 4.093 4.320 0.001 0.000 0.207 31 K C 0.836 177.440 176.600 0.007 0.000 1.046 31 K CA 2.402 58.674 56.287 -0.025 0.000 0.929 31 K CB -0.160 32.340 32.500 0.001 0.000 0.720 31 K HN 0.559 nan 8.250 nan 0.000 0.453 32 E N -0.023 120.200 120.200 0.037 0.000 2.152 32 E HA -0.008 4.342 4.350 0.001 0.000 0.192 32 E C 1.379 178.059 176.600 0.132 0.000 0.983 32 E CA 1.380 57.847 56.400 0.111 0.000 0.818 32 E CB 0.140 29.970 29.700 0.217 0.000 0.758 32 E HN 0.667 nan 8.360 nan 0.000 0.467 33 G N -1.124 107.726 108.800 0.085 0.000 2.425 33 G HA2 -0.176 3.785 3.960 0.001 0.000 0.177 33 G HA3 -0.176 3.785 3.960 0.001 0.000 0.177 33 G C 0.046 175.059 174.900 0.188 0.000 0.999 33 G CA -0.175 45.002 45.100 0.130 0.000 0.723 33 G HN 0.277 nan 8.290 nan 0.000 0.491 34 Y N 0.111 120.500 120.300 0.149 0.000 2.286 34 Y HA 0.753 5.304 4.550 0.001 0.000 0.347 34 Y C 0.166 176.117 175.900 0.085 0.000 1.351 34 Y CA -1.355 56.843 58.100 0.162 0.000 1.640 34 Y CB 1.002 39.556 38.460 0.157 0.000 1.560 34 Y HN 0.145 nan 8.280 nan 0.000 0.574 35 V N 2.277 122.304 119.914 0.189 0.000 2.380 35 V HA 0.177 4.297 4.120 0.001 0.000 0.286 35 V C -0.490 175.632 176.094 0.046 0.000 1.015 35 V CA -1.082 61.178 62.300 -0.067 0.000 0.834 35 V CB 0.748 32.319 31.823 -0.420 0.000 1.009 35 V HN 0.828 nan 8.190 nan 0.000 0.428 36 N N 4.105 122.866 118.700 0.101 0.000 2.518 36 N HA 0.349 5.090 4.740 0.001 0.000 0.266 36 N C -0.030 175.473 175.510 -0.012 0.000 1.196 36 N CA 0.171 53.312 53.050 0.152 0.000 0.947 36 N CB 1.495 40.102 38.487 0.200 0.000 1.098 36 N HN 0.673 nan 8.380 nan 0.000 0.450 37 L N 2.688 123.873 121.223 -0.063 0.000 3.519 37 L HA 0.282 4.623 4.340 0.001 0.000 0.323 37 L C -0.017 176.788 176.870 -0.107 0.000 1.289 37 L CA -0.089 54.594 54.840 -0.262 0.000 1.039 37 L CB 0.273 42.101 42.059 -0.385 0.000 1.438 37 L HN 0.323 nan 8.230 nan 0.000 0.619 38 L N -0.481 120.755 121.223 0.022 0.000 2.488 38 L HA 0.464 4.804 4.340 0.001 0.000 0.249 38 L C -1.583 175.346 176.870 0.098 0.000 1.151 38 L CA -1.675 53.200 54.840 0.059 0.000 0.806 38 L CB -0.047 42.054 42.059 0.070 0.000 1.261 38 L HN -0.143 nan 8.230 nan 0.000 0.484 39 P HA 0.056 nan 4.420 nan 0.000 0.306 39 P C 0.535 177.896 177.300 0.102 0.000 1.301 39 P CA -0.484 62.675 63.100 0.099 0.000 0.744 39 P CB 0.487 32.239 31.700 0.086 0.000 1.400 40 V N -1.147 118.821 119.914 0.089 0.000 2.795 40 V HA -0.003 4.118 4.120 0.001 0.000 0.243 40 V C 0.963 177.100 176.094 0.072 0.000 1.069 40 V CA 1.297 63.643 62.300 0.077 0.000 1.089 40 V CB -0.667 31.192 31.823 0.061 0.000 0.756 40 V HN 0.620 nan 8.190 nan 0.000 0.471 41 Q N -0.254 119.597 119.800 0.085 0.000 2.781 41 Q HA 0.253 4.594 4.340 0.001 0.000 0.316 41 Q C -0.770 175.293 176.000 0.105 0.000 0.768 41 Q CA -0.237 55.611 55.803 0.074 0.000 1.035 41 Q CB 0.175 28.947 28.738 0.056 0.000 1.466 41 Q HN 0.578 nan 8.270 nan 0.000 0.379 42 H N 1.535 120.613 119.070 0.014 0.000 2.689 42 H HA 0.266 4.823 4.556 0.001 0.000 0.346 42 H C -0.248 175.081 175.328 0.002 0.000 1.037 42 H CA -0.070 55.982 56.048 0.006 0.000 1.234 42 H CB 1.223 30.986 29.762 0.003 0.000 1.572 42 H HN 0.436 nan 8.280 nan 0.000 0.524 43 K N 2.058 122.149 120.400 -0.515 0.000 3.445 43 K HA -0.269 4.051 4.320 0.001 0.000 0.316 43 K C 1.534 178.070 176.600 -0.108 0.000 1.278 43 K CA 1.460 57.577 56.287 -0.283 0.000 0.976 43 K CB -0.398 32.008 32.500 -0.158 0.000 1.238 43 K HN 0.688 nan 8.250 nan 0.000 0.430 44 R N 0.774 121.234 120.500 -0.066 0.000 2.091 44 R HA -0.058 4.282 4.340 0.001 0.000 0.238 44 R C 0.588 176.866 176.300 -0.036 0.000 1.136 44 R CA 1.432 57.519 56.100 -0.022 0.000 0.959 44 R CB -0.343 29.958 30.300 0.002 0.000 0.856 44 R HN 0.132 nan 8.270 nan 0.000 0.437 45 S N 2.545 118.210 115.700 -0.058 0.000 2.525 45 S HA 0.110 4.581 4.470 0.001 0.000 0.285 45 S C 0.501 175.064 174.600 -0.061 0.000 1.283 45 S CA -0.330 57.837 58.200 -0.055 0.000 1.072 45 S CB 0.727 63.888 63.200 -0.066 0.000 0.867 45 S HN 0.302 nan 8.310 nan 0.000 0.492 46 R N 1.156 121.630 120.500 -0.043 0.000 3.041 46 R HA 0.483 4.824 4.340 0.001 0.000 0.254 46 R C -1.933 174.347 176.300 -0.033 0.000 1.244 46 R CA -0.895 55.182 56.100 -0.040 0.000 1.023 46 R CB 0.609 30.892 30.300 -0.029 0.000 1.332 46 R HN 0.476 nan 8.270 nan 0.000 0.463 47 D N 1.053 121.436 120.400 -0.029 0.000 2.613 47 D HA 0.268 4.908 4.640 0.001 0.000 0.312 47 D C -1.871 174.418 176.300 -0.020 0.000 1.202 47 D CA -1.159 52.825 54.000 -0.026 0.000 0.825 47 D CB 1.119 41.903 40.800 -0.028 0.000 1.113 47 D HN 0.246 nan 8.370 nan 0.000 0.502 48 P HA -0.100 nan 4.420 nan 0.000 0.220 48 P C 1.344 178.639 177.300 -0.007 0.000 0.963 48 P CA 2.241 65.334 63.100 -0.012 0.000 1.015 48 P CB 0.161 31.852 31.700 -0.014 0.000 0.609 49 G N -1.521 107.273 108.800 -0.010 0.000 2.313 49 G HA2 -0.177 3.784 3.960 0.001 0.000 0.215 49 G HA3 -0.177 3.784 3.960 0.001 0.000 0.215 49 G C -0.242 174.654 174.900 -0.006 0.000 1.023 49 G CA 0.388 45.484 45.100 -0.007 0.000 0.626 49 G HN 0.650 nan 8.290 nan 0.000 0.503 50 D N 0.737 121.136 120.400 -0.002 0.000 2.943 50 D HA 0.629 5.269 4.640 0.001 0.000 0.347 50 D C 0.114 176.411 176.300 -0.005 0.000 1.305 50 D CA 0.097 54.097 54.000 0.000 0.000 0.870 50 D CB 0.962 41.769 40.800 0.012 0.000 1.081 50 D HN 0.234 nan 8.370 nan 0.000 0.492 51 S N -0.570 115.124 115.700 -0.011 0.000 2.681 51 S HA 0.611 5.082 4.470 0.001 0.000 0.299 51 S C 1.667 176.257 174.600 -0.016 0.000 1.113 51 S CA -0.221 57.970 58.200 -0.014 0.000 1.013 51 S CB 1.121 64.312 63.200 -0.016 0.000 1.076 51 S HN 0.365 nan 8.310 nan 0.000 0.534 52 A N 2.333 125.142 122.820 -0.019 0.000 1.941 52 A HA -0.217 4.104 4.320 0.001 0.000 0.233 52 A C 1.081 178.655 177.584 -0.017 0.000 1.649 52 A CA 1.868 53.893 52.037 -0.021 0.000 0.726 52 A CB -1.320 17.667 19.000 -0.021 0.000 0.843 52 A HN 0.823 nan 8.150 nan 0.000 0.511 57 A N 1.433 124.265 122.820 0.020 0.000 1.831 57 A HA -0.056 4.264 4.320 0.001 0.000 0.213 57 A C 1.818 179.438 177.584 0.062 0.000 1.223 57 A CA 1.422 53.481 52.037 0.038 0.000 0.604 57 A CB -0.402 18.608 19.000 0.016 0.000 0.878 57 A HN 0.152 nan 8.150 nan 0.000 0.450 58 R N -0.419 120.098 120.500 0.028 0.000 2.159 58 R HA -0.242 4.098 4.340 0.001 0.000 0.252 58 R C 2.440 178.781 176.300 0.067 0.000 1.144 58 R CA 2.380 58.498 56.100 0.030 0.000 0.961 58 R CB -0.483 29.830 30.300 0.022 0.000 0.877 58 R HN 0.658 nan 8.270 nan 0.000 0.444 59 R N 0.018 120.549 120.500 0.051 0.000 2.096 59 R HA -0.154 4.187 4.340 0.001 0.000 0.229 59 R C 2.174 178.490 176.300 0.027 0.000 1.134 59 R CA 1.913 58.040 56.100 0.044 0.000 0.917 59 R CB -0.578 29.749 30.300 0.046 0.000 0.832 59 R HN 0.288 nan 8.270 nan 0.000 0.430 60 A N 0.175 123.018 122.820 0.038 0.000 1.997 60 A HA -0.236 4.084 4.320 0.001 0.000 0.221 60 A C 2.088 179.685 177.584 0.021 0.000 1.172 60 A CA 1.724 53.777 52.037 0.026 0.000 0.645 60 A CB -0.929 18.092 19.000 0.036 0.000 0.813 60 A HN 0.630 nan 8.150 nan 0.000 0.454 61 F N 0.254 120.168 119.950 -0.061 0.000 2.113 61 F HA -0.066 4.461 4.527 0.001 0.000 0.297 61 F C 1.865 177.596 175.800 -0.116 0.000 1.103 61 F CA 1.737 59.710 58.000 -0.045 0.000 1.248 61 F CB -0.236 38.715 39.000 -0.082 0.000 0.999 61 F HN 0.132 nan 8.300 nan 0.000 0.475 62 L N 0.015 121.154 121.223 -0.141 0.000 2.201 62 L HA -0.190 4.150 4.340 0.001 0.000 0.212 62 L C 1.681 178.210 176.870 -0.569 0.000 1.105 62 L CA 1.037 55.542 54.840 -0.558 0.000 0.775 62 L CB -0.767 40.753 42.059 -0.898 0.000 0.913 62 L HN 0.095 nan 8.230 nan 0.000 0.440 63 D N 0.363 120.605 120.400 -0.263 0.000 2.378 63 D HA -0.068 4.572 4.640 0.001 0.000 0.222 63 D C 1.833 178.035 176.300 -0.163 0.000 0.980 63 D CA 0.994 54.944 54.000 -0.084 0.000 0.907 63 D CB 0.302 41.098 40.800 -0.008 0.000 0.899 63 D HN 0.319 nan 8.370 nan 0.000 0.527 64 A N -0.222 122.381 122.820 -0.361 0.000 2.275 64 A HA 0.391 4.711 4.320 0.001 0.000 0.212 64 A C 1.845 179.082 177.584 -0.579 0.000 1.201 64 A CA 0.761 52.491 52.037 -0.512 0.000 0.843 64 A CB -0.127 18.399 19.000 -0.789 0.000 0.873 64 A HN 0.184 nan 8.150 nan 0.000 0.492 65 G N -0.522 108.055 108.800 -0.372 0.000 2.200 65 G HA2 -0.370 3.591 3.960 0.001 0.000 0.267 65 G HA3 -0.370 3.591 3.960 0.001 0.000 0.267 65 G C 0.801 175.658 174.900 -0.072 0.000 0.993 65 G CA 0.844 45.857 45.100 -0.145 0.000 0.701 65 G HN 0.686 nan 8.290 nan 0.000 0.524 66 H N -1.529 117.482 119.070 -0.098 0.000 2.431 66 H HA -0.138 4.419 4.556 0.001 0.000 0.297 66 H C 1.824 177.518 175.328 0.611 0.000 1.115 66 H CA 1.780 57.915 56.048 0.145 0.000 1.277 66 H CB -0.028 29.681 29.762 -0.089 0.000 1.372 66 H HN 0.601 nan 8.280 nan 0.000 0.516 67 Y N 0.628 121.120 120.300 0.321 0.000 2.458 67 Y HA 0.041 4.591 4.550 0.001 0.000 0.256 67 Y C 2.455 178.537 175.900 0.304 0.000 1.159 67 Y CA -0.301 58.057 58.100 0.430 0.000 1.261 67 Y CB -0.159 38.550 38.460 0.415 0.000 1.119 67 Y HN 0.187 nan 8.280 nan 0.000 0.524 68 Q N 1.003 121.017 119.800 0.356 0.000 2.156 68 Q HA -0.219 4.121 4.340 0.001 0.000 0.211 68 Q C -0.908 175.175 176.000 0.138 0.000 0.995 68 Q CA 2.421 58.365 55.803 0.237 0.000 0.877 68 Q CB -0.707 28.117 28.738 0.144 0.000 0.920 68 Q HN 0.228 nan 8.270 nan 0.000 0.416 69 P HA -0.210 nan 4.420 nan 0.000 0.216 69 P C 1.247 178.567 177.300 0.033 0.000 1.157 69 P CA 1.179 64.238 63.100 -0.068 0.000 0.880 69 P CB -0.173 31.257 31.700 -0.450 0.000 0.791 70 L N -0.560 120.717 121.223 0.090 0.000 2.046 70 L HA -0.125 4.216 4.340 0.001 0.000 0.208 70 L C 2.428 179.358 176.870 0.100 0.000 1.077 70 L CA 1.843 56.660 54.840 -0.038 0.000 0.747 70 L CB -1.003 40.792 42.059 -0.439 0.000 0.896 70 L HN -0.220 nan 8.230 nan 0.000 0.432 71 R N -0.519 120.132 120.500 0.251 0.000 2.070 71 R HA -0.173 4.168 4.340 0.001 0.000 0.232 71 R C 2.019 178.416 176.300 0.162 0.000 1.138 71 R CA 1.870 58.161 56.100 0.318 0.000 0.936 71 R CB -0.424 29.987 30.300 0.185 0.000 0.839 71 R HN 0.402 nan 8.270 nan 0.000 0.429 72 D N 0.334 120.780 120.400 0.076 0.000 2.154 72 D HA -0.252 4.389 4.640 0.001 0.000 0.190 72 D C 1.717 178.015 176.300 -0.004 0.000 1.003 72 D CA 1.865 55.877 54.000 0.020 0.000 0.849 72 D CB -0.518 40.278 40.800 -0.007 0.000 0.942 72 D HN 0.423 nan 8.370 nan 0.000 0.446 73 A N 0.784 123.601 122.820 -0.005 0.000 1.873 73 A HA -0.213 4.108 4.320 0.001 0.000 0.218 73 A C 2.467 180.004 177.584 -0.078 0.000 1.193 73 A CA 1.558 53.573 52.037 -0.037 0.000 0.629 73 A CB -0.816 18.169 19.000 -0.024 0.000 0.826 73 A HN 0.263 nan 8.150 nan 0.000 0.447 74 I N -0.584 119.943 120.570 -0.072 0.000 2.142 74 I HA -0.214 3.957 4.170 0.001 0.000 0.240 74 I C 2.401 178.342 176.117 -0.293 0.000 1.078 74 I CA 1.314 62.497 61.300 -0.196 0.000 1.343 74 I CB -0.780 37.094 38.000 -0.209 0.000 1.046 74 I HN 0.160 nan 8.210 nan 0.000 0.405 75 V N 1.549 121.349 119.914 -0.191 0.000 2.250 75 V HA -0.383 3.738 4.120 0.001 0.000 0.250 75 V C 2.793 178.793 176.094 -0.157 0.000 1.060 75 V CA 2.396 64.600 62.300 -0.159 0.000 1.030 75 V CB -1.143 30.685 31.823 0.008 0.000 0.643 75 V HN 0.550 nan 8.190 nan 0.000 0.445 76 A N -0.940 121.809 122.820 -0.119 0.000 1.898 76 A HA -0.286 4.034 4.320 0.001 0.000 0.216 76 A C 2.159 179.646 177.584 -0.162 0.000 1.181 76 A CA 2.025 53.991 52.037 -0.117 0.000 0.620 76 A CB -0.594 18.353 19.000 -0.088 0.000 0.819 76 A HN 0.558 nan 8.150 nan 0.000 0.442 77 Q N 0.034 119.722 119.800 -0.186 0.000 2.096 77 Q HA -0.181 4.159 4.340 0.001 0.000 0.208 77 Q C 1.838 177.659 176.000 -0.299 0.000 0.993 77 Q CA 2.149 57.814 55.803 -0.230 0.000 0.862 77 Q CB -0.477 28.126 28.738 -0.224 0.000 0.915 77 Q HN 0.682 nan 8.270 nan 0.000 0.416 78 L N -0.856 120.184 121.223 -0.306 0.000 2.023 78 L HA -0.062 4.278 4.340 0.001 0.000 0.205 78 L C 2.557 179.284 176.870 -0.239 0.000 1.073 78 L CA 1.173 55.826 54.840 -0.311 0.000 0.745 78 L CB -0.412 41.457 42.059 -0.317 0.000 0.900 78 L HN 0.153 nan 8.230 nan 0.000 0.435 79 R N -0.193 120.197 120.500 -0.183 0.000 2.294 79 R HA -0.252 4.088 4.340 0.001 0.000 0.250 79 R C 2.067 178.289 176.300 -0.131 0.000 1.181 79 R CA 1.700 57.723 56.100 -0.128 0.000 1.016 79 R CB -0.045 30.197 30.300 -0.098 0.000 0.869 79 R HN 0.475 nan 8.270 nan 0.000 0.476 80 E N -0.577 119.514 120.200 -0.181 0.000 2.083 80 E HA -0.067 4.284 4.350 0.001 0.000 0.193 80 E C 1.662 178.119 176.600 -0.238 0.000 0.950 80 E CA -0.210 56.081 56.400 -0.182 0.000 0.849 80 E CB 0.177 29.765 29.700 -0.187 0.000 0.827 80 E HN 0.053 nan 8.360 nan 0.000 0.465 81 R N 0.784 121.025 120.500 -0.433 0.000 2.091 81 R HA -0.009 4.332 4.340 0.001 0.000 0.238 81 R C 0.950 177.071 176.300 -0.299 0.000 1.136 81 R CA 0.662 56.355 56.100 -0.679 0.000 0.959 81 R CB -1.120 28.147 30.300 -1.723 0.000 0.856 81 R HN 0.267 nan 8.270 nan 0.000 0.437 82 L N 2.769 123.862 121.223 -0.217 0.000 2.410 82 L HA 0.013 4.353 4.340 0.001 0.000 0.273 82 L C 0.556 177.444 176.870 0.029 0.000 1.152 82 L CA -0.543 54.307 54.840 0.016 0.000 0.855 82 L CB 0.483 42.541 42.059 -0.003 0.000 1.129 82 L HN 0.183 nan 8.230 nan 0.000 0.463 83 D N 0.552 121.006 120.400 0.091 0.000 2.507 83 D HA 0.066 4.706 4.640 0.001 0.000 0.280 83 D C 0.214 176.543 176.300 0.048 0.000 1.219 83 D CA -0.560 53.479 54.000 0.065 0.000 1.085 83 D CB 0.555 41.408 40.800 0.088 0.000 1.134 83 D HN 0.406 nan 8.370 nan 0.000 0.583 84 D N -1.431 118.993 120.400 0.040 0.000 2.349 84 D HA -0.061 4.579 4.640 0.001 0.000 0.224 84 D C 0.696 177.017 176.300 0.036 0.000 1.029 84 D CA 0.357 54.376 54.000 0.031 0.000 0.879 84 D CB 0.077 40.891 40.800 0.024 0.000 0.906 84 D HN 0.426 nan 8.370 nan 0.000 0.528 85 K N 0.969 121.397 120.400 0.047 0.000 2.493 85 K HA 0.287 4.608 4.320 0.001 0.000 0.207 85 K C -0.184 176.445 176.600 0.049 0.000 1.033 85 K CA -0.290 56.025 56.287 0.046 0.000 1.161 85 K CB 0.430 32.959 32.500 0.049 0.000 0.873 85 K HN -0.096 nan 8.250 nan 0.000 0.491 86 A N 0.449 123.299 122.820 0.051 0.000 2.327 86 A HA 0.244 4.564 4.320 0.001 0.000 0.283 86 A C 0.936 178.547 177.584 0.046 0.000 1.127 86 A CA -0.264 51.804 52.037 0.053 0.000 0.810 86 A CB 0.830 19.865 19.000 0.058 0.000 1.066 86 A HN 0.436 nan 8.150 nan 0.000 0.492 87 T N -0.723 113.859 114.554 0.047 0.000 3.087 87 T HA 0.573 4.924 4.350 0.001 0.000 0.237 87 T C 0.578 175.322 174.700 0.073 0.000 0.990 87 T CA 0.861 62.993 62.100 0.055 0.000 1.160 87 T CB -0.097 68.803 68.868 0.053 0.000 0.923 87 T HN 1.894 nan 8.240 nan 0.000 0.442 88 A N 0.852 123.716 122.820 0.074 0.000 2.604 88 A HA 0.733 5.054 4.320 0.001 0.000 0.295 88 A C -0.770 176.852 177.584 0.064 0.000 1.067 88 A CA -0.466 51.639 52.037 0.112 0.000 0.683 88 A CB 1.607 20.757 19.000 0.249 0.000 1.281 88 A HN 1.100 nan 8.150 nan 0.000 0.407 89 V N -0.676 119.292 119.914 0.090 0.000 3.103 89 V HA 0.975 5.095 4.120 0.001 0.000 0.318 89 V C -0.753 175.374 176.094 0.056 0.000 1.114 89 V CA -0.847 61.480 62.300 0.045 0.000 1.020 89 V CB 1.577 33.432 31.823 0.054 0.000 1.085 89 V HN 1.706 nan 8.190 nan 0.000 0.446 90 L N 1.357 122.567 121.223 -0.021 0.000 2.409 90 L HA 0.821 5.162 4.340 0.001 0.000 0.262 90 L C -1.424 175.471 176.870 0.041 0.000 0.992 90 L CA -0.058 54.748 54.840 -0.057 0.000 0.817 90 L CB 2.108 43.948 42.059 -0.366 0.000 1.350 90 L HN 0.909 nan 8.230 nan 0.000 0.411 91 D N 4.319 124.782 120.400 0.104 0.000 2.462 91 D HA 0.345 4.986 4.640 0.001 0.000 0.249 91 D C -0.380 176.000 176.300 0.134 0.000 1.117 91 D CA -0.176 53.919 54.000 0.158 0.000 0.900 91 D CB 0.277 41.195 40.800 0.196 0.000 1.039 91 D HN 0.525 nan 8.370 nan 0.000 0.516 92 I N 2.180 122.806 120.570 0.093 0.000 2.683 92 I HA 0.189 4.360 4.170 0.001 0.000 0.286 92 I C 1.550 177.736 176.117 0.115 0.000 1.175 92 I CA 0.526 61.884 61.300 0.096 0.000 1.429 92 I CB 0.780 38.813 38.000 0.055 0.000 1.371 92 I HN 0.698 nan 8.210 nan 0.000 0.569 93 G N 4.500 113.381 108.800 0.135 0.000 2.212 93 G HA2 -0.271 3.690 3.960 0.001 0.000 0.255 93 G HA3 -0.271 3.690 3.960 0.001 0.000 0.255 93 G C 0.605 175.603 174.900 0.162 0.000 1.062 93 G CA 0.098 45.282 45.100 0.140 0.000 0.815 93 G HN 1.002 nan 8.290 nan 0.000 0.497 94 C N -0.113 119.304 119.300 0.196 0.000 2.511 94 C HA 0.545 5.005 4.460 0.001 0.000 0.300 94 C C 2.539 177.675 174.990 0.244 0.000 1.393 94 C CA -0.100 59.062 59.018 0.240 0.000 1.637 94 C CB -1.709 26.225 27.740 0.325 0.000 1.637 94 C HN 2.160 nan 8.230 nan 0.000 0.595 95 G N 2.563 111.477 108.800 0.190 0.000 2.627 95 G HA2 -0.375 3.585 3.960 0.001 0.000 0.400 95 G HA3 -0.375 3.585 3.960 0.001 0.000 0.400 95 G C 0.595 175.559 174.900 0.107 0.000 1.334 95 G CA 1.442 46.632 45.100 0.150 0.000 0.960 95 G HN 0.896 nan 8.290 nan 0.000 0.533 96 E N 1.043 121.310 120.200 0.112 0.000 2.416 96 E HA 0.420 4.770 4.350 0.001 0.000 0.189 96 E C 1.480 178.191 176.600 0.185 0.000 1.091 96 E CA 0.987 57.417 56.400 0.050 0.000 0.889 96 E CB -0.526 29.203 29.700 0.049 0.000 1.015 96 E HN 2.159 nan 8.360 nan 0.000 0.479 97 G N 0.670 109.634 108.800 0.273 0.000 2.272 97 G HA2 -0.409 3.551 3.960 0.001 0.000 0.280 97 G HA3 -0.409 3.551 3.960 0.001 0.000 0.280 97 G C 0.287 175.336 174.900 0.248 0.000 1.067 97 G CA 0.436 45.751 45.100 0.358 0.000 0.902 97 G HN 0.440 nan 8.290 nan 0.000 0.500 98 Y N -0.173 120.225 120.300 0.164 0.000 2.163 98 Y HA -0.021 4.529 4.550 0.001 0.000 0.288 98 Y C 2.470 178.209 175.900 -0.268 0.000 1.136 98 Y CA 2.367 60.478 58.100 0.018 0.000 1.147 98 Y CB -0.210 38.179 38.460 -0.119 0.000 0.987 98 Y HN 0.376 nan 8.280 nan 0.000 0.509 99 Y N 0.042 120.139 120.300 -0.338 0.000 2.206 99 Y HA -0.119 4.432 4.550 0.001 0.000 0.292 99 Y C 2.667 177.777 175.900 -1.316 0.000 1.123 99 Y CA 1.656 59.323 58.100 -0.723 0.000 1.142 99 Y CB -1.028 37.210 38.460 -0.369 0.000 1.006 99 Y HN 0.058 nan 8.280 nan 0.000 0.518 100 T N -0.117 113.985 114.554 -0.754 0.000 2.652 100 T HA -0.305 4.045 4.350 0.001 0.000 0.267 100 T C 1.747 176.108 174.700 -0.565 0.000 1.039 100 T CA 1.898 63.568 62.100 -0.717 0.000 1.153 100 T CB -0.966 67.805 68.868 -0.162 0.000 0.863 100 T HN 0.628 nan 8.240 nan 0.000 0.428 101 H N 1.909 120.671 119.070 -0.514 0.000 2.492 101 H HA 0.099 4.655 4.556 0.001 0.000 0.296 101 H C 2.128 177.239 175.328 -0.361 0.000 1.095 101 H CA 1.274 57.030 56.048 -0.487 0.000 1.281 101 H CB -0.444 28.737 29.762 -0.967 0.000 1.374 101 H HN 0.448 nan 8.280 nan 0.000 0.545 102 A N 1.266 123.474 122.820 -1.020 0.000 1.930 102 A HA 0.048 4.369 4.320 0.001 0.000 0.215 102 A C 2.387 179.923 177.584 -0.081 0.000 1.176 102 A CA 0.483 52.176 52.037 -0.574 0.000 0.632 102 A CB -1.011 17.631 19.000 -0.597 0.000 0.819 102 A HN 0.423 nan 8.150 nan 0.000 0.445 103 F N 0.218 120.034 119.950 -0.223 0.000 2.102 103 F HA -0.180 4.348 4.527 0.001 0.000 0.298 103 F C 2.969 178.706 175.800 -0.105 0.000 1.105 103 F CA 0.447 58.369 58.000 -0.129 0.000 1.239 103 F CB -0.308 38.638 39.000 -0.090 0.000 0.991 103 F HN 0.320 nan 8.300 nan 0.000 0.474 104 A N 0.712 123.579 122.820 0.078 0.000 1.851 104 A HA -0.237 4.084 4.320 0.001 0.000 0.216 104 A C 1.676 179.268 177.584 0.015 0.000 1.195 104 A CA 2.145 54.193 52.037 0.020 0.000 0.622 104 A CB -0.990 17.993 19.000 -0.028 0.000 0.831 104 A HN 0.271 nan 8.150 nan 0.000 0.444 105 D N -0.072 120.331 120.400 0.005 0.000 2.315 105 D HA -0.039 4.601 4.640 0.001 0.000 0.211 105 D C 1.536 177.841 176.300 0.009 0.000 0.977 105 D CA 1.336 55.345 54.000 0.015 0.000 0.894 105 D CB -0.198 40.615 40.800 0.022 0.000 0.910 105 D HN 0.478 nan 8.370 nan 0.000 0.490 106 A N -0.622 122.205 122.820 0.012 0.000 2.390 106 A HA 0.325 4.646 4.320 0.001 0.000 0.232 106 A C 0.741 178.323 177.584 -0.002 0.000 1.233 106 A CA -0.160 51.879 52.037 0.003 0.000 0.907 106 A CB 0.314 19.317 19.000 0.004 0.000 0.967 106 A HN 0.163 nan 8.150 nan 0.000 0.512 107 L N 0.425 121.652 121.223 0.007 0.000 2.527 107 L HA 0.239 4.580 4.340 0.001 0.000 0.261 107 L C -1.881 174.993 176.870 0.007 0.000 1.534 107 L CA -1.192 53.650 54.840 0.003 0.000 0.757 107 L CB 1.715 43.778 42.059 0.007 0.000 0.999 107 L HN 0.062 nan 8.230 nan 0.000 0.517 108 P HA -0.199 nan 4.420 nan 0.000 0.214 108 P C 0.866 178.170 177.300 0.007 0.000 1.163 108 P CA 1.461 64.565 63.100 0.006 0.000 0.883 108 P CB 0.483 32.187 31.700 0.007 0.000 0.788 109 E N 0.332 120.538 120.200 0.010 0.000 2.396 109 E HA -0.056 4.294 4.350 0.001 0.000 0.200 109 E C 1.346 177.957 176.600 0.018 0.000 1.023 109 E CA 0.434 56.842 56.400 0.014 0.000 0.857 109 E CB -0.644 29.065 29.700 0.016 0.000 0.775 109 E HN 0.546 nan 8.360 nan 0.000 0.525 110 I N -2.822 117.758 120.570 0.016 0.000 2.797 110 I HA 0.385 4.555 4.170 0.001 0.000 0.307 110 I C -0.122 175.999 176.117 0.008 0.000 1.033 110 I CA -0.963 60.352 61.300 0.024 0.000 1.071 110 I CB 1.965 39.986 38.000 0.034 0.000 1.255 110 I HN -0.394 nan 8.210 nan 0.000 0.445 111 T N 2.417 116.982 114.554 0.019 0.000 2.832 111 T HA 0.306 4.656 4.350 0.001 0.000 0.296 111 T C 0.024 174.686 174.700 -0.063 0.000 0.968 111 T CA -0.024 62.041 62.100 -0.060 0.000 1.107 111 T CB 0.812 69.667 68.868 -0.021 0.000 0.916 111 T HN 0.643 nan 8.240 nan 0.000 0.517 112 T N 4.040 118.472 114.554 -0.203 0.000 2.779 112 T HA 0.565 4.916 4.350 0.001 0.000 0.280 112 T C -0.745 173.768 174.700 -0.312 0.000 0.987 112 T CA -0.371 61.654 62.100 -0.124 0.000 0.966 112 T CB 0.207 69.022 68.868 -0.089 0.000 0.933 112 T HN 0.315 nan 8.240 nan 0.000 0.442 113 F N 1.286 121.179 119.950 -0.095 0.000 2.469 113 F HA 0.636 5.164 4.527 0.001 0.000 0.332 113 F C 0.837 176.602 175.800 -0.060 0.000 1.103 113 F CA -0.899 57.057 58.000 -0.073 0.000 0.979 113 F CB 1.917 40.908 39.000 -0.015 0.000 1.137 113 F HN 0.640 nan 8.300 nan 0.000 0.463 114 G N 4.289 113.153 108.800 0.106 0.000 2.744 114 G HA2 0.510 4.471 3.960 0.001 0.000 0.309 114 G HA3 0.510 4.471 3.960 0.001 0.000 0.309 114 G C -1.564 173.572 174.900 0.393 0.000 1.328 114 G CA -0.485 44.744 45.100 0.216 0.000 1.034 114 G HN 0.706 nan 8.290 nan 0.000 0.518 115 L N 2.313 123.735 121.223 0.332 0.000 2.312 115 L HA 0.784 5.124 4.340 0.001 0.000 0.281 115 L C -1.127 175.890 176.870 0.244 0.000 1.070 115 L CA -0.591 54.438 54.840 0.316 0.000 0.805 115 L CB 1.863 44.106 42.059 0.306 0.000 1.174 115 L HN 0.390 nan 8.230 nan 0.000 0.434 116 D N 1.694 122.218 120.400 0.206 0.000 2.615 116 D HA 0.230 4.870 4.640 0.001 0.000 0.267 116 D C -0.066 176.300 176.300 0.110 0.000 1.236 116 D CA -0.189 53.900 54.000 0.149 0.000 0.839 116 D CB 2.295 43.176 40.800 0.134 0.000 1.380 116 D HN 0.303 nan 8.370 nan 0.000 0.433 117 V N -0.869 119.096 119.914 0.084 0.000 3.578 117 V HA 0.376 4.497 4.120 0.001 0.000 0.290 117 V C 0.519 176.634 176.094 0.035 0.000 1.376 117 V CA 0.281 62.619 62.300 0.064 0.000 1.083 117 V CB 0.436 32.298 31.823 0.066 0.000 0.911 117 V HN 0.334 nan 8.190 nan 0.000 0.433 118 S N 2.926 118.640 115.700 0.022 0.000 2.409 118 S HA 0.275 4.745 4.470 0.001 0.000 0.308 118 S C 1.549 176.112 174.600 -0.061 0.000 1.080 118 S CA -0.476 57.718 58.200 -0.009 0.000 1.081 118 S CB 0.661 63.859 63.200 -0.004 0.000 1.009 118 S HN 0.629 nan 8.310 nan 0.000 0.502 119 K N 4.952 125.314 120.400 -0.064 0.000 2.044 119 K HA -0.146 4.174 4.320 0.001 0.000 0.210 119 K C 1.873 178.363 176.600 -0.184 0.000 1.049 119 K CA 2.325 58.536 56.287 -0.127 0.000 0.927 119 K CB -2.195 30.279 32.500 -0.043 0.000 0.713 119 K HN 0.680 nan 8.250 nan 0.000 0.443 120 V N -0.736 119.115 119.914 -0.106 0.000 2.407 120 V HA -0.045 4.076 4.120 0.001 0.000 0.248 120 V C 2.616 178.634 176.094 -0.126 0.000 1.055 120 V CA 1.697 63.938 62.300 -0.099 0.000 1.049 120 V CB -1.311 30.479 31.823 -0.055 0.000 0.662 120 V HN 0.366 nan 8.190 nan 0.000 0.455 121 A N 0.988 123.740 122.820 -0.113 0.000 1.854 121 A HA -0.003 4.317 4.320 0.001 0.000 0.214 121 A C 2.225 179.687 177.584 -0.202 0.000 1.192 121 A CA 1.892 53.865 52.037 -0.108 0.000 0.611 121 A CB -0.592 18.381 19.000 -0.046 0.000 0.832 121 A HN 0.429 nan 8.150 nan 0.000 0.442 122 I N 0.232 120.649 120.570 -0.254 0.000 2.208 122 I HA -0.242 3.928 4.170 0.001 0.000 0.245 122 I C 2.374 178.176 176.117 -0.524 0.000 1.097 122 I CA 1.963 63.032 61.300 -0.384 0.000 1.363 122 I CB -1.175 36.608 38.000 -0.361 0.000 1.051 122 I HN 0.451 nan 8.210 nan 0.000 0.413 123 K N 1.062 121.129 120.400 -0.555 0.000 2.032 123 K HA -0.192 4.129 4.320 0.001 0.000 0.209 123 K C 2.231 178.703 176.600 -0.213 0.000 1.048 123 K CA 1.803 57.855 56.287 -0.392 0.000 0.927 123 K CB -0.041 32.318 32.500 -0.235 0.000 0.712 123 K HN 0.263 nan 8.250 nan 0.000 0.441 124 A N 0.937 123.629 122.820 -0.215 0.000 1.877 124 A HA -0.122 4.198 4.320 0.001 0.000 0.216 124 A C 2.302 179.728 177.584 -0.262 0.000 1.186 124 A CA 1.951 53.877 52.037 -0.185 0.000 0.620 124 A CB -0.888 18.027 19.000 -0.141 0.000 0.822 124 A HN 0.502 nan 8.150 nan 0.000 0.443 125 A N 0.024 122.620 122.820 -0.373 0.000 1.834 125 A HA 0.113 4.433 4.320 0.001 0.000 0.216 125 A C 2.574 179.828 177.584 -0.550 0.000 1.203 125 A CA 2.558 54.257 52.037 -0.563 0.000 0.621 125 A CB -1.408 16.918 19.000 -1.124 0.000 0.841 125 A HN 1.267 nan 8.150 nan 0.000 0.446 126 A N -0.534 121.924 122.820 -0.603 0.000 1.997 126 A HA -0.269 4.051 4.320 0.001 0.000 0.221 126 A C 2.141 179.771 177.584 0.077 0.000 1.172 126 A CA 2.401 54.448 52.037 0.018 0.000 0.645 126 A CB -0.506 18.637 19.000 0.238 0.000 0.813 126 A HN 0.616 nan 8.150 nan 0.000 0.454 127 K N -1.003 119.374 120.400 -0.039 0.000 2.116 127 K HA -0.062 4.258 4.320 0.001 0.000 0.203 127 K C 2.332 178.872 176.600 -0.100 0.000 1.052 127 K CA 1.175 57.442 56.287 -0.033 0.000 0.952 127 K CB -0.118 32.352 32.500 -0.050 0.000 0.729 127 K HN 0.463 nan 8.250 nan 0.000 0.446 128 R N -0.747 119.607 120.500 -0.243 0.000 2.080 128 R HA -0.001 4.340 4.340 0.001 0.000 0.222 128 R C -0.054 175.992 176.300 -0.423 0.000 1.107 128 R CA 0.691 56.525 56.100 -0.443 0.000 0.980 128 R CB 0.214 30.033 30.300 -0.801 0.000 0.879 128 R HN 0.098 nan 8.270 nan 0.000 0.439 129 Y N 1.183 121.517 120.300 0.057 0.000 2.593 129 Y HA 0.298 4.848 4.550 0.001 0.000 0.331 129 Y C -1.645 174.403 175.900 0.246 0.000 0.986 129 Y CA -2.535 55.653 58.100 0.146 0.000 1.262 129 Y CB 1.652 40.267 38.460 0.259 0.000 1.098 129 Y HN 0.158 nan 8.280 nan 0.000 0.506 130 P HA -0.201 nan 4.420 nan 0.000 0.220 130 P C 1.013 178.396 177.300 0.139 0.000 1.152 130 P CA 1.178 64.390 63.100 0.187 0.000 0.812 130 P CB 0.398 32.167 31.700 0.114 0.000 0.792 131 Q N 0.527 120.402 119.800 0.124 0.000 2.591 131 Q HA 0.017 4.357 4.340 0.001 0.000 0.219 131 Q C 0.085 176.057 176.000 -0.046 0.000 0.981 131 Q CA 0.696 56.525 55.803 0.044 0.000 0.945 131 Q CB -1.006 27.763 28.738 0.051 0.000 0.985 131 Q HN 0.123 nan 8.270 nan 0.000 0.542 132 V N 0.832 120.695 119.914 -0.084 0.000 2.656 132 V HA 0.278 4.399 4.120 0.001 0.000 0.307 132 V C -0.176 175.648 176.094 -0.449 0.000 1.051 132 V CA -0.804 61.252 62.300 -0.405 0.000 0.893 132 V CB 2.009 33.337 31.823 -0.825 0.000 0.999 132 V HN -0.017 nan 8.190 nan 0.000 0.426 133 T N 5.322 119.584 114.554 -0.487 0.000 2.782 133 T HA 0.482 4.832 4.350 0.001 0.000 0.298 133 T C -0.431 174.186 174.700 -0.140 0.000 0.944 133 T CA 0.291 62.240 62.100 -0.253 0.000 1.001 133 T CB -0.589 68.014 68.868 -0.440 0.000 0.932 133 T HN 0.312 nan 8.240 nan 0.000 0.524 134 F N 2.559 122.637 119.950 0.213 0.000 2.394 134 F HA 0.511 5.039 4.527 0.001 0.000 0.340 134 F C 1.017 177.005 175.800 0.313 0.000 1.105 134 F CA -0.832 57.324 58.000 0.260 0.000 1.124 134 F CB 0.754 39.880 39.000 0.209 0.000 1.145 134 F HN 0.493 nan 8.300 nan 0.000 0.505 135 C N 3.269 122.872 119.300 0.504 0.000 2.634 135 C HA 0.890 5.351 4.460 0.001 0.000 0.313 135 C C -0.921 174.239 174.990 0.283 0.000 1.198 135 C CA -0.745 58.492 59.018 0.365 0.000 1.605 135 C CB 1.020 29.014 27.740 0.423 0.000 2.196 135 C HN 0.594 nan 8.230 nan 0.000 0.486 136 V N 4.261 124.293 119.914 0.196 0.000 2.293 136 V HA 0.803 4.923 4.120 0.001 0.000 0.275 136 V C 0.588 176.733 176.094 0.084 0.000 1.021 136 V CA 0.773 63.148 62.300 0.125 0.000 0.815 136 V CB 0.148 32.031 31.823 0.101 0.000 1.025 136 V HN 1.453 nan 8.190 nan 0.000 0.448 137 A N 3.429 126.303 122.820 0.089 0.000 2.564 137 A HA 0.819 5.139 4.320 0.001 0.000 0.291 137 A C -0.218 177.425 177.584 0.100 0.000 1.102 137 A CA -0.306 51.772 52.037 0.069 0.000 0.660 137 A CB 1.479 20.491 19.000 0.021 0.000 1.283 137 A HN 0.951 nan 8.150 nan 0.000 0.430 138 S N 0.398 116.170 115.700 0.121 0.000 2.505 138 S HA 0.394 4.865 4.470 0.001 0.000 0.276 138 S C 0.721 175.462 174.600 0.235 0.000 1.274 138 S CA 0.395 58.700 58.200 0.175 0.000 1.053 138 S CB 0.798 64.099 63.200 0.168 0.000 0.919 138 S HN 1.959 nan 8.310 nan 0.000 0.490 139 S N 2.161 117.967 115.700 0.176 0.000 2.763 139 S HA -0.007 4.464 4.470 0.001 0.000 0.237 139 S C 1.324 175.992 174.600 0.113 0.000 0.966 139 S CA -0.193 58.080 58.200 0.122 0.000 1.017 139 S CB -0.845 62.414 63.200 0.099 0.000 0.780 139 S HN 0.956 nan 8.310 nan 0.000 0.476 140 H N 0.484 119.567 119.070 0.022 0.000 2.502 140 H HA 0.249 4.805 4.556 0.001 0.000 0.283 140 H C 0.687 176.023 175.328 0.013 0.000 1.015 140 H CA 0.285 56.344 56.048 0.018 0.000 1.298 140 H CB -0.057 29.720 29.762 0.024 0.000 1.411 140 H HN 0.321 nan 8.280 nan 0.000 0.556 141 R N 1.251 121.437 120.500 -0.522 0.000 2.531 141 R HA 0.260 4.601 4.340 0.001 0.000 0.293 141 R C -1.188 174.962 176.300 -0.250 0.000 1.124 141 R CA -0.623 55.222 56.100 -0.425 0.000 0.945 141 R CB 1.122 31.063 30.300 -0.599 0.000 1.195 141 R HN 0.162 nan 8.270 nan 0.000 0.433 142 L N 6.022 127.179 121.223 -0.110 0.000 2.499 142 L HA 0.161 4.501 4.340 0.001 0.000 0.273 142 L C -1.263 175.597 176.870 -0.017 0.000 1.195 142 L CA -1.263 53.587 54.840 0.017 0.000 0.882 142 L CB 0.577 42.680 42.059 0.074 0.000 1.133 142 L HN 0.341 nan 8.230 nan 0.000 0.483 143 P HA 0.065 nan 4.420 nan 0.000 0.271 143 P C -0.931 176.023 177.300 -0.576 0.000 1.535 143 P CA 0.610 63.541 63.100 -0.282 0.000 0.820 143 P CB -0.204 31.319 31.700 -0.296 0.000 1.606 144 F N -1.558 118.294 119.950 -0.165 0.000 2.588 144 F HA 0.366 4.894 4.527 0.001 0.000 0.314 144 F C 0.878 176.585 175.800 -0.155 0.000 1.069 144 F CA -1.012 56.858 58.000 -0.217 0.000 0.931 144 F CB 1.013 39.814 39.000 -0.331 0.000 1.260 144 F HN -0.419 nan 8.300 nan 0.000 0.465 145 S N 0.693 116.421 115.700 0.047 0.000 2.572 145 S HA 0.112 4.583 4.470 0.001 0.000 0.279 145 S C -0.820 173.785 174.600 0.007 0.000 1.341 145 S CA -0.742 57.469 58.200 0.018 0.000 1.043 145 S CB 0.118 63.329 63.200 0.018 0.000 0.887 145 S HN 0.400 nan 8.310 nan 0.000 0.516 146 D N 1.767 122.165 120.400 -0.004 0.000 2.449 146 D HA 0.118 4.759 4.640 0.001 0.000 0.236 146 D C 0.575 176.854 176.300 -0.035 0.000 1.149 146 D CA 0.796 54.783 54.000 -0.021 0.000 0.878 146 D CB -0.215 40.574 40.800 -0.019 0.000 1.198 146 D HN 0.596 nan 8.370 nan 0.000 0.446 147 T N -0.367 114.152 114.554 -0.058 0.000 3.795 147 T HA -0.147 4.204 4.350 0.001 0.000 0.370 147 T C 0.261 174.923 174.700 -0.063 0.000 0.761 147 T CA 0.977 63.034 62.100 -0.071 0.000 1.923 147 T CB -1.636 67.195 68.868 -0.062 0.000 1.795 147 T HN 0.573 nan 8.240 nan 0.000 0.762 151 A N 0.360 123.227 122.820 0.079 0.000 2.599 151 A HA 0.731 5.052 4.320 0.001 0.000 0.294 151 A C -1.916 175.695 177.584 0.044 0.000 1.055 151 A CA -0.492 51.627 52.037 0.137 0.000 0.683 151 A CB 1.032 20.146 19.000 0.190 0.000 1.278 151 A HN 0.039 nan 8.150 nan 0.000 0.412 152 I N 1.679 122.281 120.570 0.054 0.000 2.499 152 I HA 0.392 4.563 4.170 0.001 0.000 0.288 152 I C -1.284 174.851 176.117 0.030 0.000 1.048 152 I CA -0.615 60.691 61.300 0.008 0.000 1.062 152 I CB 1.924 39.910 38.000 -0.024 0.000 1.238 152 I HN 0.491 nan 8.210 nan 0.000 0.426 153 I N 6.283 126.881 120.570 0.046 0.000 2.331 153 I HA 0.370 4.541 4.170 0.001 0.000 0.292 153 I C 0.302 176.467 176.117 0.080 0.000 0.998 153 I CA -0.187 61.152 61.300 0.064 0.000 1.267 153 I CB 0.906 39.002 38.000 0.159 0.000 1.386 153 I HN 0.380 nan 8.210 nan 0.000 0.476 154 R N 6.538 127.070 120.500 0.053 0.000 2.402 154 R HA 0.500 4.841 4.340 0.001 0.000 0.290 154 R C -0.936 175.386 176.300 0.037 0.000 1.321 154 R CA -0.406 55.718 56.100 0.040 0.000 1.283 154 R CB 0.656 30.962 30.300 0.011 0.000 1.111 154 R HN 0.588 nan 8.270 nan 0.000 0.578 155 I N 4.223 124.811 120.570 0.030 0.000 2.256 155 I HA 0.003 4.174 4.170 0.001 0.000 0.294 155 I C 0.186 176.375 176.117 0.119 0.000 1.127 155 I CA -0.068 61.224 61.300 -0.012 0.000 1.247 155 I CB 0.104 37.966 38.000 -0.230 0.000 1.460 155 I HN 0.781 nan 8.210 nan 0.000 0.511 156 Y N 4.063 124.365 120.300 0.003 0.000 4.916 156 Y HA -0.368 4.183 4.550 0.001 0.000 0.247 156 Y C 0.594 176.524 175.900 0.049 0.000 0.962 156 Y CA 0.700 58.827 58.100 0.044 0.000 1.933 156 Y CB -0.906 37.594 38.460 0.067 0.000 1.451 156 Y HN 0.599 nan 8.280 nan 0.000 0.539 157 A N 2.154 125.030 122.820 0.092 0.000 2.289 157 A HA 0.591 4.911 4.320 0.001 0.000 0.298 157 A C -2.035 175.548 177.584 -0.002 0.000 1.208 157 A CA -0.794 51.289 52.037 0.076 0.000 0.845 157 A CB 0.272 19.334 19.000 0.104 0.000 1.125 157 A HN 0.227 nan 8.150 nan 0.000 0.517 158 P HA 0.320 nan 4.420 nan 0.000 0.269 158 P C -0.334 176.958 177.300 -0.014 0.000 1.215 158 P CA -0.020 63.060 63.100 -0.034 0.000 0.780 158 P CB 0.846 32.535 31.700 -0.019 0.000 0.898 159 C N 1.916 121.194 119.300 -0.036 0.000 3.303 159 C HA 0.373 4.834 4.460 0.001 0.000 0.340 159 C C -1.032 173.924 174.990 -0.057 0.000 1.274 159 C CA -0.730 58.268 59.018 -0.033 0.000 1.234 159 C CB 1.708 29.422 27.740 -0.044 0.000 1.532 159 C HN 0.525 nan 8.230 nan 0.000 0.483 160 K N 1.623 121.996 120.400 -0.045 0.000 2.118 160 K HA 0.594 4.915 4.320 0.001 0.000 0.264 160 K C 0.906 177.454 176.600 -0.087 0.000 1.000 160 K CA 0.434 56.688 56.287 -0.056 0.000 0.929 160 K CB 1.610 34.094 32.500 -0.027 0.000 1.021 160 K HN 0.871 nan 8.250 nan 0.000 0.463 161 A N 3.389 126.148 122.820 -0.102 0.000 1.877 161 A HA -0.163 4.158 4.320 0.001 0.000 0.216 161 A C 1.669 179.231 177.584 -0.037 0.000 1.186 161 A CA 1.634 53.597 52.037 -0.123 0.000 0.620 161 A CB -0.411 18.513 19.000 -0.127 0.000 0.822 161 A HN 0.866 nan 8.150 nan 0.000 0.443 162 E N -0.251 119.935 120.200 -0.024 0.000 2.070 162 E HA -0.231 4.120 4.350 0.001 0.000 0.197 162 E C 1.894 178.493 176.600 -0.002 0.000 1.004 162 E CA 1.295 57.692 56.400 -0.006 0.000 0.805 162 E CB -0.268 29.424 29.700 -0.013 0.000 0.744 162 E HN 0.548 nan 8.360 nan 0.000 0.451 163 E N 0.710 120.900 120.200 -0.017 0.000 2.153 163 E HA -0.150 4.201 4.350 0.001 0.000 0.194 163 E C 2.283 178.882 176.600 -0.001 0.000 0.988 163 E CA 0.639 57.026 56.400 -0.021 0.000 0.811 163 E CB -0.172 29.507 29.700 -0.034 0.000 0.746 163 E HN 0.344 nan 8.360 nan 0.000 0.466 164 L N 0.241 121.475 121.223 0.019 0.000 2.027 164 L HA -0.143 4.198 4.340 0.001 0.000 0.206 164 L C 2.586 179.609 176.870 0.255 0.000 1.074 164 L CA 1.195 56.100 54.840 0.109 0.000 0.745 164 L CB -0.600 41.434 42.059 -0.042 0.000 0.898 164 L HN 0.055 nan 8.230 nan 0.000 0.433 165 A N -0.016 122.934 122.820 0.217 0.000 1.908 165 A HA -0.253 4.067 4.320 0.001 0.000 0.218 165 A C 2.409 179.945 177.584 -0.080 0.000 1.181 165 A CA 1.880 53.906 52.037 -0.018 0.000 0.627 165 A CB -0.571 18.415 19.000 -0.025 0.000 0.818 165 A HN 0.334 nan 8.150 nan 0.000 0.445 166 R N -0.516 119.963 120.500 -0.035 0.000 2.075 166 R HA -0.094 4.246 4.340 0.001 0.000 0.230 166 R C 1.950 178.216 176.300 -0.057 0.000 1.140 166 R CA 1.984 58.056 56.100 -0.047 0.000 0.928 166 R CB -0.494 29.788 30.300 -0.030 0.000 0.834 166 R HN 0.271 nan 8.270 nan 0.000 0.429 167 V N 0.882 120.768 119.914 -0.047 0.000 2.626 167 V HA -0.080 4.040 4.120 0.001 0.000 0.252 167 V C 0.767 176.806 176.094 -0.093 0.000 1.067 167 V CA 0.877 63.135 62.300 -0.069 0.000 1.081 167 V CB -0.015 31.757 31.823 -0.085 0.000 0.686 167 V HN 0.084 nan 8.190 nan 0.000 0.468 168 V N 1.405 121.271 119.914 -0.080 0.000 2.461 168 V HA 0.166 4.287 4.120 0.001 0.000 0.275 168 V C 0.557 176.546 176.094 -0.175 0.000 1.047 168 V CA -0.874 61.362 62.300 -0.106 0.000 0.955 168 V CB 0.780 32.581 31.823 -0.036 0.000 0.988 168 V HN 0.387 nan 8.190 nan 0.000 0.471 169 K N 4.994 125.297 120.400 -0.162 0.000 2.397 169 K HA 0.164 4.485 4.320 0.001 0.000 0.265 169 K C -2.463 173.968 176.600 -0.281 0.000 0.982 169 K CA -1.068 55.115 56.287 -0.174 0.000 0.931 169 K CB -0.001 32.423 32.500 -0.127 0.000 0.943 169 K HN 0.414 nan 8.250 nan 0.000 0.501 170 P HA 0.053 nan 4.420 nan 0.000 0.280 170 P C 0.344 177.215 177.300 -0.714 0.000 1.244 170 P CA 0.413 63.252 63.100 -0.434 0.000 0.784 170 P CB 1.036 32.587 31.700 -0.248 0.000 0.913 171 G N 1.844 109.994 108.800 -1.083 0.000 2.217 171 G HA2 -0.172 3.789 3.960 0.001 0.000 0.246 171 G HA3 -0.172 3.789 3.960 0.001 0.000 0.246 171 G C 0.690 175.000 174.900 -0.983 0.000 0.990 171 G CA -0.130 44.138 45.100 -1.386 0.000 0.627 171 G HN 0.855 nan 8.290 nan 0.000 0.522 172 G N -0.971 107.390 108.800 -0.732 0.000 2.631 172 G HA2 0.439 4.400 3.960 0.001 0.000 0.271 172 G HA3 0.439 4.400 3.960 0.001 0.000 0.271 172 G C -0.061 174.310 174.900 -0.881 0.000 1.302 172 G CA 0.032 44.767 45.100 -0.609 0.000 1.002 172 G HN 0.490 nan 8.290 nan 0.000 0.519 173 W N -2.452 118.859 121.300 0.019 0.000 2.902 173 W HA 0.605 5.265 4.660 0.001 0.000 0.346 173 W C -0.830 175.759 176.519 0.117 0.000 1.139 173 W CA -0.785 56.613 57.345 0.087 0.000 1.139 173 W CB 2.163 31.644 29.460 0.034 0.000 1.439 173 W HN 0.299 nan 8.180 nan 0.000 0.558 174 V N 2.852 123.023 119.914 0.429 0.000 2.733 174 V HA 0.478 4.599 4.120 0.001 0.000 0.306 174 V C -0.734 175.538 176.094 0.297 0.000 1.084 174 V CA -0.968 61.470 62.300 0.230 0.000 0.905 174 V CB 1.747 33.551 31.823 -0.032 0.000 1.010 174 V HN 0.426 nan 8.190 nan 0.000 0.424 175 I N 4.185 124.855 120.570 0.167 0.000 2.447 175 I HA 0.597 4.768 4.170 0.001 0.000 0.287 175 I C -0.102 176.077 176.117 0.104 0.000 1.023 175 I CA -0.278 61.097 61.300 0.125 0.000 1.083 175 I CB 2.452 40.448 38.000 -0.006 0.000 1.245 175 I HN 0.774 nan 8.210 nan 0.000 0.434 176 T N 2.668 117.316 114.554 0.156 0.000 2.893 176 T HA 0.891 5.241 4.350 0.001 0.000 0.291 176 T C -0.735 174.030 174.700 0.109 0.000 1.028 176 T CA -0.834 61.345 62.100 0.131 0.000 0.995 176 T CB 2.273 71.248 68.868 0.179 0.000 1.051 176 T HN 0.680 nan 8.240 nan 0.000 0.470 177 A N 2.276 125.139 122.820 0.072 0.000 2.402 177 A HA 0.836 5.157 4.320 0.001 0.000 0.291 177 A C 0.074 177.731 177.584 0.122 0.000 1.051 177 A CA -0.708 51.364 52.037 0.058 0.000 0.716 177 A CB 1.228 20.204 19.000 -0.041 0.000 1.223 177 A HN 1.422 nan 8.150 nan 0.000 0.425 178 T N 0.031 114.689 114.554 0.173 0.000 2.864 178 T HA 0.867 5.218 4.350 0.001 0.000 0.289 178 T C -3.177 171.685 174.700 0.269 0.000 1.082 178 T CA -2.113 60.139 62.100 0.252 0.000 1.009 178 T CB 1.869 70.801 68.868 0.107 0.000 1.234 178 T HN 0.412 nan 8.240 nan 0.000 0.526 179 P HA 0.374 nan 4.420 nan 0.000 0.274 179 P C 0.188 177.535 177.300 0.080 0.000 1.231 179 P CA 0.041 63.170 63.100 0.048 0.000 0.790 179 P CB 0.685 32.470 31.700 0.141 0.000 0.951 180 G N 1.815 110.620 108.800 0.008 0.000 2.557 180 G HA2 0.386 4.347 3.960 0.001 0.000 0.302 180 G HA3 0.386 4.347 3.960 0.001 0.000 0.302 180 G C -1.863 173.084 174.900 0.079 0.000 1.311 180 G CA -1.517 43.606 45.100 0.038 0.000 1.030 180 G HN 0.216 nan 8.290 nan 0.000 0.509 181 P HA -0.082 nan 4.420 nan 0.000 0.214 181 P C 1.581 178.921 177.300 0.067 0.000 1.163 181 P CA 1.119 64.269 63.100 0.082 0.000 0.883 181 P CB 0.150 31.891 31.700 0.068 0.000 0.788 182 R N -1.910 118.609 120.500 0.032 0.000 2.328 182 R HA 0.010 4.350 4.340 0.001 0.000 0.200 182 R C 0.480 176.769 176.300 -0.017 0.000 0.983 182 R CA -0.066 56.034 56.100 0.000 0.000 1.062 182 R CB -1.100 29.186 30.300 -0.024 0.000 0.956 182 R HN 0.342 nan 8.270 nan 0.000 0.479 183 H N 2.243 121.259 119.070 -0.091 0.000 3.191 183 H HA 0.060 4.617 4.556 0.001 0.000 0.261 183 H C 0.348 175.641 175.328 -0.058 0.000 1.013 183 H CA 0.406 56.365 56.048 -0.149 0.000 1.457 183 H CB -0.563 29.096 29.762 -0.172 0.000 1.535 183 H HN 0.072 nan 8.280 nan 0.000 0.518 187 L N 2.138 123.446 121.223 0.141 0.000 1.988 187 L HA 0.038 4.378 4.340 0.001 0.000 0.207 187 L C 1.736 178.498 176.870 -0.179 0.000 1.071 187 L CA 1.981 56.846 54.840 0.042 0.000 0.744 187 L CB -0.236 41.857 42.059 0.057 0.000 0.893 187 L HN 0.014 nan 8.230 nan 0.000 0.433 188 K N -0.867 119.370 120.400 -0.271 0.000 2.360 188 K HA -0.095 4.225 4.320 0.001 0.000 0.201 188 K C 1.807 178.219 176.600 -0.313 0.000 1.046 188 K CA 0.956 56.924 56.287 -0.531 0.000 0.940 188 K CB -0.472 31.806 32.500 -0.369 0.000 0.748 188 K HN 0.508 nan 8.250 nan 0.000 0.465 189 G N 0.790 109.488 108.800 -0.170 0.000 2.572 189 G HA2 -0.117 3.844 3.960 0.001 0.000 0.216 189 G HA3 -0.117 3.844 3.960 0.001 0.000 0.216 189 G C 1.268 176.088 174.900 -0.133 0.000 1.133 189 G CA 0.052 45.087 45.100 -0.108 0.000 0.791 189 G HN 0.124 nan 8.290 nan 0.000 0.538 190 L N 0.484 121.593 121.223 -0.191 0.000 2.592 190 L HA 0.341 4.682 4.340 0.001 0.000 0.227 190 L C 2.054 178.744 176.870 -0.300 0.000 1.127 190 L CA 0.391 55.102 54.840 -0.215 0.000 0.884 190 L CB 0.012 41.915 42.059 -0.259 0.000 1.065 190 L HN 0.470 nan 8.230 nan 0.000 0.457 191 I N -5.689 114.634 120.570 -0.412 0.000 4.655 191 I HA 0.161 4.331 4.170 0.001 0.000 0.333 191 I C 0.053 175.879 176.117 -0.484 0.000 1.312 191 I CA -0.405 60.593 61.300 -0.502 0.000 1.270 191 I CB 0.530 38.103 38.000 -0.711 0.000 1.318 191 I HN -0.170 nan 8.210 nan 0.000 0.456 192 Y N 3.093 123.233 120.300 -0.267 0.000 2.420 192 Y HA 0.391 4.942 4.550 0.001 0.000 0.334 192 Y C 1.295 177.076 175.900 -0.197 0.000 1.094 192 Y CA -1.169 56.780 58.100 -0.252 0.000 1.126 192 Y CB 1.014 39.293 38.460 -0.301 0.000 1.217 192 Y HN 0.038 nan 8.280 nan 0.000 0.462 193 N N 1.760 120.479 118.700 0.032 0.000 2.020 193 N HA -0.247 4.494 4.740 0.001 0.000 0.199 193 N C 0.063 175.532 175.510 -0.068 0.000 1.059 193 N CA 1.416 54.440 53.050 -0.045 0.000 0.877 193 N CB -0.299 38.143 38.487 -0.076 0.000 1.078 193 N HN 0.679 nan 8.380 nan 0.000 0.452 194 E N 0.567 120.682 120.200 -0.142 0.000 2.216 194 E HA 0.305 4.655 4.350 0.001 0.000 0.260 194 E C -1.314 175.148 176.600 -0.231 0.000 0.880 194 E CA -0.402 55.920 56.400 -0.130 0.000 0.765 194 E CB 1.754 31.405 29.700 -0.081 0.000 1.174 194 E HN -0.086 nan 8.360 nan 0.000 0.417 195 V N 5.397 125.248 119.914 -0.105 0.000 2.450 195 V HA -0.003 4.117 4.120 0.001 0.000 0.281 195 V C -0.099 175.990 176.094 -0.009 0.000 1.019 195 V CA 0.489 62.731 62.300 -0.098 0.000 1.062 195 V CB -0.207 31.596 31.823 -0.033 0.000 0.979 195 V HN 0.647 nan 8.190 nan 0.000 0.477 196 H N 5.667 124.647 119.070 -0.149 0.000 2.640 196 H HA 0.443 4.999 4.556 0.001 0.000 0.297 196 H C -0.358 174.911 175.328 -0.099 0.000 1.073 196 H CA -0.872 55.090 56.048 -0.143 0.000 1.305 196 H CB 0.829 30.483 29.762 -0.180 0.000 1.404 196 H HN 0.505 nan 8.280 nan 0.000 0.459 197 L N 3.611 124.862 121.223 0.048 0.000 2.292 197 L HA 0.286 4.626 4.340 0.001 0.000 0.284 197 L C 0.099 177.017 176.870 0.080 0.000 1.065 197 L CA -0.257 54.619 54.840 0.060 0.000 0.806 197 L CB 0.838 42.921 42.059 0.041 0.000 1.175 197 L HN 0.626 nan 8.230 nan 0.000 0.431 198 H N 2.059 121.166 119.070 0.061 0.000 2.587 198 H HA 0.430 4.987 4.556 0.001 0.000 0.325 198 H C -0.106 175.267 175.328 0.074 0.000 1.012 198 H CA -0.979 55.104 56.048 0.059 0.000 1.213 198 H CB 1.616 31.417 29.762 0.065 0.000 1.431 198 H HN 0.823 nan 8.280 nan 0.000 0.492 199 A N 7.017 130.070 122.820 0.389 0.000 2.517 199 A HA 0.057 4.378 4.320 0.001 0.000 0.284 199 A C -2.020 175.638 177.584 0.124 0.000 1.195 199 A CA -0.852 51.305 52.037 0.199 0.000 0.873 199 A CB -0.710 18.403 19.000 0.188 0.000 1.055 199 A HN 0.513 nan 8.150 nan 0.000 0.538 200 P HA 0.211 nan 4.420 nan 0.000 0.282 200 P C -0.404 176.807 177.300 -0.147 0.000 1.262 200 P CA -0.134 62.943 63.100 -0.038 0.000 0.773 200 P CB 0.266 31.889 31.700 -0.129 0.000 0.879 201 H N 0.820 119.883 119.070 -0.011 0.000 2.972 201 H HA 0.377 4.934 4.556 0.001 0.000 0.343 201 H C 0.285 175.624 175.328 0.018 0.000 1.054 201 H CA -0.917 55.129 56.048 -0.003 0.000 1.412 201 H CB 0.088 29.835 29.762 -0.026 0.000 1.385 201 H HN 0.517 nan 8.280 nan 0.000 0.600 202 A N 3.537 126.335 122.820 -0.038 0.000 2.409 202 A HA 0.146 4.466 4.320 0.001 0.000 0.262 202 A C 0.306 177.891 177.584 0.002 0.000 1.113 202 A CA -0.828 51.178 52.037 -0.051 0.000 0.790 202 A CB 0.117 19.116 19.000 -0.002 0.000 1.046 202 A HN 0.811 nan 8.150 nan 0.000 0.496 203 E N 1.112 121.297 120.200 -0.024 0.000 2.849 203 E HA 0.459 4.809 4.350 0.001 0.000 0.257 203 E C -0.343 176.371 176.600 0.190 0.000 1.306 203 E CA -0.174 56.267 56.400 0.069 0.000 1.058 203 E CB 0.405 30.113 29.700 0.013 0.000 1.249 203 E HN 0.726 nan 8.360 nan 0.000 0.638 204 Q N -0.089 119.764 119.800 0.089 0.000 2.391 204 Q HA 0.466 4.806 4.340 0.001 0.000 0.279 204 Q C -1.083 174.727 176.000 -0.316 0.000 1.028 204 Q CA -0.399 55.427 55.803 0.039 0.000 0.836 204 Q CB 1.984 30.768 28.738 0.076 0.000 1.414 204 Q HN 0.235 nan 8.270 nan 0.000 0.397 205 L N 1.636 122.496 121.223 -0.605 0.000 2.324 205 L HA 0.370 4.711 4.340 0.001 0.000 0.274 205 L C 0.042 176.827 176.870 -0.140 0.000 1.012 205 L CA -0.731 53.743 54.840 -0.610 0.000 0.859 205 L CB 1.279 42.526 42.059 -1.354 0.000 1.224 205 L HN 0.575 nan 8.230 nan 0.000 0.429 206 E N 2.283 122.452 120.200 -0.052 0.000 2.465 206 E HA 0.104 4.454 4.350 0.001 0.000 0.260 206 E C 1.053 177.724 176.600 0.119 0.000 0.980 206 E CA 1.349 57.765 56.400 0.026 0.000 0.927 206 E CB 0.978 30.678 29.700 0.000 0.000 0.934 206 E HN 0.852 nan 8.360 nan 0.000 0.459 207 G N 3.582 112.426 108.800 0.073 0.000 2.238 207 G HA2 -0.241 3.720 3.960 0.001 0.000 0.217 207 G HA3 -0.241 3.720 3.960 0.001 0.000 0.217 207 G C -0.153 174.593 174.900 -0.256 0.000 0.996 207 G CA 0.095 45.134 45.100 -0.102 0.000 0.632 207 G HN 0.417 nan 8.290 nan 0.000 0.503 208 F N 0.392 120.277 119.950 -0.108 0.000 2.740 208 F HA 0.837 5.365 4.527 0.001 0.000 0.357 208 F C 0.327 176.222 175.800 0.160 0.000 1.141 208 F CA -0.837 57.148 58.000 -0.026 0.000 1.044 208 F CB 1.545 40.495 39.000 -0.083 0.000 1.430 208 F HN -0.073 nan 8.300 nan 0.000 0.518 209 T N 2.345 117.205 114.554 0.511 0.000 2.949 209 T HA 0.313 4.663 4.350 0.001 0.000 0.300 209 T C -1.300 173.619 174.700 0.364 0.000 0.988 209 T CA -0.399 61.933 62.100 0.386 0.000 0.993 209 T CB 1.265 70.245 68.868 0.186 0.000 0.984 209 T HN 0.408 nan 8.240 nan 0.000 0.442 210 L N 4.328 125.647 121.223 0.160 0.000 2.638 210 L HA 0.201 4.541 4.340 0.001 0.000 0.273 210 L C 1.075 177.881 176.870 -0.106 0.000 1.147 210 L CA 0.622 55.245 54.840 -0.361 0.000 0.941 210 L CB 0.095 41.772 42.059 -0.636 0.000 1.251 210 L HN 0.639 nan 8.230 nan 0.000 0.479 211 Q N 3.671 123.455 119.800 -0.027 0.000 2.319 211 Q HA 0.211 4.551 4.340 0.001 0.000 0.209 211 Q C -0.192 175.812 176.000 0.007 0.000 0.884 211 Q CA 0.313 56.158 55.803 0.070 0.000 0.938 211 Q CB 0.906 29.802 28.738 0.264 0.000 1.098 211 Q HN 0.725 nan 8.270 nan 0.000 0.517 212 Q N -0.367 119.386 119.800 -0.078 0.000 2.616 212 Q HA 0.212 4.552 4.340 0.001 0.000 0.254 212 Q C -1.865 174.044 176.000 -0.152 0.000 0.975 212 Q CA -0.062 55.685 55.803 -0.093 0.000 0.976 212 Q CB 1.889 30.582 28.738 -0.074 0.000 1.594 212 Q HN 0.020 nan 8.270 nan 0.000 0.425 213 S N 1.374 116.983 115.700 -0.152 0.000 2.614 213 S HA 0.941 5.412 4.470 0.001 0.000 0.288 213 S C -1.465 173.017 174.600 -0.197 0.000 1.137 213 S CA 0.323 58.388 58.200 -0.225 0.000 0.992 213 S CB 1.457 64.556 63.200 -0.168 0.000 1.026 213 S HN 0.716 nan 8.310 nan 0.000 0.486 214 A N 3.187 125.869 122.820 -0.230 0.000 2.483 214 A HA 0.947 5.268 4.320 0.001 0.000 0.286 214 A C -1.121 176.385 177.584 -0.130 0.000 1.207 214 A CA -0.654 51.299 52.037 -0.141 0.000 0.764 214 A CB 1.579 20.520 19.000 -0.098 0.000 1.341 214 A HN 0.702 nan 8.150 nan 0.000 0.428 215 E N -1.014 119.151 120.200 -0.057 0.000 2.314 215 E HA 0.601 4.952 4.350 0.001 0.000 0.272 215 E C -2.088 174.538 176.600 0.042 0.000 0.884 215 E CA -0.381 56.010 56.400 -0.015 0.000 0.753 215 E CB 1.888 31.578 29.700 -0.016 0.000 1.213 215 E HN 0.682 nan 8.360 nan 0.000 0.432 216 L N 4.827 126.117 121.223 0.112 0.000 2.415 216 L HA 0.578 4.918 4.340 0.001 0.000 0.268 216 L C -1.913 175.097 176.870 0.232 0.000 0.984 216 L CA -0.444 54.519 54.840 0.204 0.000 0.853 216 L CB 0.743 42.972 42.059 0.284 0.000 1.215 216 L HN 0.673 nan 8.230 nan 0.000 0.419 217 C N 5.089 124.496 119.300 0.178 0.000 2.455 217 C HA 0.919 5.379 4.460 0.001 0.000 0.320 217 C C -0.884 174.230 174.990 0.207 0.000 1.226 217 C CA -0.740 58.324 59.018 0.077 0.000 1.569 217 C CB 0.505 28.252 27.740 0.011 0.000 2.200 217 C HN 0.804 nan 8.230 nan 0.000 0.491 218 Y N 1.627 121.949 120.300 0.036 0.000 2.604 218 Y HA 0.782 5.332 4.550 0.001 0.000 0.331 218 Y C -3.217 172.711 175.900 0.047 0.000 1.158 218 Y CA -2.397 55.733 58.100 0.050 0.000 1.056 218 Y CB 0.513 39.023 38.460 0.084 0.000 1.330 218 Y HN 0.454 nan 8.280 nan 0.000 0.457 222 L N 2.383 123.667 121.223 0.102 0.000 2.350 222 L HA 0.496 4.837 4.340 0.001 0.000 0.275 222 L C 1.049 178.004 176.870 0.141 0.000 1.099 222 L CA -0.522 54.391 54.840 0.123 0.000 0.808 222 L CB 1.038 43.203 42.059 0.176 0.000 1.149 222 L HN 0.285 nan 8.230 nan 0.000 0.442 223 R N 0.752 121.323 120.500 0.118 0.000 2.583 223 R HA 0.240 4.580 4.340 0.001 0.000 0.268 223 R C 1.176 177.532 176.300 0.094 0.000 1.101 223 R CA 0.388 56.548 56.100 0.101 0.000 1.180 223 R CB 1.060 31.414 30.300 0.089 0.000 1.128 223 R HN 0.789 nan 8.270 nan 0.000 0.568 224 G N 1.442 110.286 108.800 0.073 0.000 2.628 224 G HA2 -0.390 3.571 3.960 0.001 0.000 0.217 224 G HA3 -0.390 3.571 3.960 0.001 0.000 0.217 224 G C 0.864 175.791 174.900 0.044 0.000 1.240 224 G CA 1.371 46.500 45.100 0.049 0.000 0.792 224 G HN 0.909 nan 8.290 nan 0.000 0.593 225 D N 0.947 121.382 120.400 0.058 0.000 2.137 225 D HA -0.206 4.435 4.640 0.001 0.000 0.189 225 D C 2.012 178.364 176.300 0.087 0.000 0.998 225 D CA 1.685 55.727 54.000 0.069 0.000 0.839 225 D CB -1.059 39.781 40.800 0.067 0.000 0.962 225 D HN 0.524 nan 8.370 nan 0.000 0.446 226 E N 1.071 121.335 120.200 0.108 0.000 2.164 226 E HA -0.249 4.101 4.350 0.001 0.000 0.206 226 E C 2.224 178.905 176.600 0.136 0.000 1.032 226 E CA 1.665 58.158 56.400 0.156 0.000 0.832 226 E CB -0.234 29.547 29.700 0.135 0.000 0.742 226 E HN 0.460 nan 8.360 nan 0.000 0.460 227 A N 0.720 123.578 122.820 0.063 0.000 1.835 227 A HA -0.171 4.150 4.320 0.001 0.000 0.215 227 A C 2.535 180.066 177.584 -0.089 0.000 1.199 227 A CA 1.605 53.621 52.037 -0.034 0.000 0.615 227 A CB -0.943 17.959 19.000 -0.162 0.000 0.838 227 A HN 0.131 nan 8.150 nan 0.000 0.444 228 V N 0.252 120.132 119.914 -0.056 0.000 2.278 228 V HA -0.351 3.769 4.120 0.001 0.000 0.251 228 V C 3.067 179.243 176.094 0.136 0.000 1.062 228 V CA 2.337 64.675 62.300 0.063 0.000 1.038 228 V CB -1.560 30.383 31.823 0.200 0.000 0.646 228 V HN 0.669 nan 8.190 nan 0.000 0.447 229 A N -0.134 122.747 122.820 0.100 0.000 1.884 229 A HA -0.275 4.046 4.320 0.001 0.000 0.219 229 A C 2.207 179.782 177.584 -0.015 0.000 1.197 229 A CA 2.487 54.574 52.037 0.083 0.000 0.637 229 A CB -0.722 18.359 19.000 0.136 0.000 0.827 229 A HN 0.491 nan 8.150 nan 0.000 0.450 230 L N -1.062 120.106 121.223 -0.092 0.000 2.083 230 L HA -0.101 4.240 4.340 0.001 0.000 0.209 230 L C 2.190 178.929 176.870 -0.218 0.000 1.083 230 L CA 1.926 56.581 54.840 -0.308 0.000 0.752 230 L CB -0.515 41.351 42.059 -0.321 0.000 0.899 230 L HN 0.365 nan 8.230 nan 0.000 0.433 231 L N -0.386 120.749 121.223 -0.148 0.000 2.093 231 L HA -0.049 4.291 4.340 0.001 0.000 0.208 231 L C 1.594 178.454 176.870 -0.016 0.000 1.085 231 L CA 1.149 55.886 54.840 -0.172 0.000 0.755 231 L CB -0.963 40.845 42.059 -0.419 0.000 0.904 231 L HN 0.507 nan 8.230 nan 0.000 0.435 235 P HA -0.104 nan 4.420 nan 0.000 0.218 235 P C 1.192 178.516 177.300 0.041 0.000 1.152 235 P CA 1.565 64.598 63.100 -0.111 0.000 0.857 235 P CB -0.279 31.434 31.700 0.022 0.000 0.787 236 F N -2.233 117.760 119.950 0.072 0.000 2.710 236 F HA 0.418 4.945 4.527 0.001 0.000 0.298 236 F C 2.132 177.749 175.800 -0.305 0.000 1.137 236 F CA 0.078 57.980 58.000 -0.163 0.000 1.444 236 F CB -1.740 37.107 39.000 -0.255 0.000 1.111 236 F HN -0.161 nan 8.300 nan 0.000 0.580 237 A N 2.857 125.665 122.820 -0.020 0.000 1.984 237 A HA -0.293 4.028 4.320 0.001 0.000 0.224 237 A C 1.956 179.705 177.584 0.275 0.000 1.256 237 A CA 2.452 54.592 52.037 0.172 0.000 0.679 237 A CB -1.823 17.325 19.000 0.247 0.000 0.829 237 A HN 0.841 nan 8.150 nan 0.000 0.483 238 W N -0.773 120.637 121.300 0.183 0.000 2.825 238 W HA 0.071 4.732 4.660 0.002 0.000 0.243 238 W C 1.267 177.874 176.519 0.146 0.000 1.293 238 W CA 0.629 58.069 57.345 0.159 0.000 1.403 238 W CB -0.548 28.968 29.460 0.095 0.000 1.134 238 W HN 0.316 nan 8.180 nan 0.000 0.666 239 R N 0.977 121.098 120.500 -0.632 0.000 2.280 239 R HA 0.213 4.554 4.340 0.001 0.000 0.195 239 R C 0.893 177.038 176.300 -0.257 0.000 0.935 239 R CA 0.486 56.229 56.100 -0.596 0.000 1.033 239 R CB -0.094 29.725 30.300 -0.801 0.000 0.964 239 R HN -0.002 nan 8.270 nan 0.000 0.489 240 A N 2.592 125.335 122.820 -0.128 0.000 2.438 240 A HA 0.144 4.464 4.320 0.001 0.000 0.280 240 A C -0.082 177.592 177.584 0.152 0.000 1.160 240 A CA -0.016 51.953 52.037 -0.113 0.000 0.821 240 A CB 0.068 18.840 19.000 -0.380 0.000 1.101 240 A HN 0.095 nan 8.150 nan 0.000 0.515 241 K N 3.659 124.084 120.400 0.042 0.000 2.202 241 K HA 0.202 4.522 4.320 0.001 0.000 0.264 241 K C -1.794 174.921 176.600 0.192 0.000 1.010 241 K CA -1.627 54.726 56.287 0.109 0.000 0.940 241 K CB 0.506 33.026 32.500 0.034 0.000 0.983 241 K HN 0.298 nan 8.250 nan 0.000 0.475 242 P HA -0.311 nan 4.420 nan 0.000 0.224 242 P C 0.469 177.872 177.300 0.172 0.000 1.153 242 P CA 1.697 64.925 63.100 0.213 0.000 0.947 242 P CB 0.190 31.949 31.700 0.098 0.000 0.790 243 E N -0.772 119.476 120.200 0.079 0.000 2.113 243 E HA -0.196 4.155 4.350 0.001 0.000 0.210 243 E C 1.994 178.594 176.600 -0.001 0.000 1.040 243 E CA 1.358 57.776 56.400 0.030 0.000 0.847 243 E CB -1.657 28.044 29.700 0.002 0.000 0.755 243 E HN 0.053 nan 8.360 nan 0.000 0.459 244 V N 0.037 119.917 119.914 -0.056 0.000 2.215 244 V HA -0.313 3.808 4.120 0.001 0.000 0.249 244 V C 2.013 177.987 176.094 -0.200 0.000 1.054 244 V CA 2.414 64.590 62.300 -0.207 0.000 1.012 244 V CB -0.927 30.663 31.823 -0.389 0.000 0.639 244 V HN 0.404 nan 8.190 nan 0.000 0.448 245 W N 0.014 121.258 121.300 -0.094 0.000 2.325 245 W HA -0.230 4.431 4.660 0.001 0.000 0.299 245 W C 2.700 179.176 176.519 -0.072 0.000 1.215 245 W CA 1.760 59.052 57.345 -0.089 0.000 1.244 245 W CB -0.719 28.701 29.460 -0.067 0.000 1.140 245 W HN 0.289 nan 8.180 nan 0.000 0.523 246 Q N -0.597 119.303 119.800 0.166 0.000 2.030 246 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 246 Q C 2.079 178.101 176.000 0.037 0.000 0.986 246 Q CA 2.466 58.320 55.803 0.086 0.000 0.843 246 Q CB -0.794 27.980 28.738 0.060 0.000 0.904 246 Q HN 0.272 nan 8.270 nan 0.000 0.420 247 T N 1.510 116.065 114.554 0.002 0.000 2.698 247 T HA -0.116 4.234 4.350 0.001 0.000 0.260 247 T C 1.774 176.447 174.700 -0.046 0.000 1.044 247 T CA 0.903 62.991 62.100 -0.020 0.000 1.149 247 T CB -0.432 68.415 68.868 -0.035 0.000 0.864 247 T HN 0.111 nan 8.240 nan 0.000 0.419 248 L N 1.416 122.566 121.223 -0.123 0.000 2.197 248 L HA -0.094 4.246 4.340 0.001 0.000 0.215 248 L C 2.360 179.160 176.870 -0.117 0.000 1.095 248 L CA 1.777 56.482 54.840 -0.224 0.000 0.764 248 L CB -0.748 41.061 42.059 -0.417 0.000 0.897 248 L HN 0.275 nan 8.230 nan 0.000 0.436 249 A N -1.496 121.309 122.820 -0.026 0.000 2.030 249 A HA 0.328 4.649 4.320 0.001 0.000 0.215 249 A C 2.234 179.834 177.584 0.025 0.000 1.164 249 A CA 0.796 52.848 52.037 0.024 0.000 0.697 249 A CB -0.598 18.447 19.000 0.075 0.000 0.827 249 A HN 0.462 nan 8.150 nan 0.000 0.457 250 A N -0.869 121.963 122.820 0.020 0.000 2.218 250 A HA 0.258 4.578 4.320 0.001 0.000 0.209 250 A C 1.023 178.624 177.584 0.028 0.000 1.168 250 A CA 0.197 52.248 52.037 0.024 0.000 0.804 250 A CB -0.207 18.806 19.000 0.021 0.000 0.834 250 A HN 0.213 nan 8.150 nan 0.000 0.482 251 K N 1.907 122.324 120.400 0.029 0.000 2.436 251 K HA 0.016 4.336 4.320 0.001 0.000 0.282 251 K C 1.437 178.076 176.600 0.064 0.000 1.044 251 K CA 0.341 56.660 56.287 0.054 0.000 1.028 251 K CB 0.562 33.112 32.500 0.083 0.000 0.919 251 K HN 0.483 nan 8.250 nan 0.000 0.474 252 E N 3.221 123.455 120.200 0.058 0.000 2.058 252 E HA -0.145 4.206 4.350 0.001 0.000 0.194 252 E C 0.240 176.881 176.600 0.068 0.000 0.997 252 E CA 1.126 57.558 56.400 0.053 0.000 0.801 252 E CB -0.246 29.479 29.700 0.040 0.000 0.746 252 E HN 0.182 nan 8.360 nan 0.000 0.450 253 V N 0.352 120.315 119.914 0.082 0.000 2.612 253 V HA 0.488 4.608 4.120 0.001 0.000 0.301 253 V C -1.854 174.320 176.094 0.132 0.000 1.059 253 V CA -1.055 61.301 62.300 0.092 0.000 0.886 253 V CB 1.419 33.273 31.823 0.052 0.000 1.007 253 V HN 0.171 nan 8.190 nan 0.000 0.426 254 F N 5.505 125.453 119.950 -0.004 0.000 2.443 254 F HA 0.666 5.194 4.527 0.001 0.000 0.335 254 F C -0.006 175.785 175.800 -0.015 0.000 1.104 254 F CA -0.502 57.486 58.000 -0.020 0.000 1.013 254 F CB 1.593 40.572 39.000 -0.034 0.000 1.136 254 F HN 0.553 nan 8.300 nan 0.000 0.470 255 D N 5.485 125.410 120.400 -0.792 0.000 2.280 255 D HA 0.278 4.918 4.640 0.001 0.000 0.236 255 D C -1.204 174.647 176.300 -0.749 0.000 1.082 255 D CA 0.186 53.851 54.000 -0.557 0.000 0.834 255 D CB 1.629 42.214 40.800 -0.359 0.000 1.100 255 D HN 0.552 nan 8.370 nan 0.000 0.486 256 C N 3.442 122.527 119.300 -0.358 0.000 2.608 256 C HA 0.294 4.755 4.460 0.001 0.000 0.325 256 C C -0.489 174.422 174.990 -0.131 0.000 1.147 256 C CA -0.607 58.279 59.018 -0.219 0.000 1.359 256 C CB 1.282 29.015 27.740 -0.011 0.000 1.912 256 C HN 0.667 nan 8.230 nan 0.000 0.466 257 Q N 3.250 122.957 119.800 -0.154 0.000 2.227 257 Q HA 0.732 5.073 4.340 0.001 0.000 0.245 257 Q C -0.496 175.357 176.000 -0.245 0.000 0.926 257 Q CA -0.153 55.549 55.803 -0.170 0.000 0.895 257 Q CB 1.509 30.165 28.738 -0.137 0.000 1.230 257 Q HN 0.749 nan 8.270 nan 0.000 0.450 258 T N -0.917 113.413 114.554 -0.372 0.000 2.863 258 T HA 0.436 4.787 4.350 0.001 0.000 0.285 258 T C -1.149 173.282 174.700 -0.449 0.000 1.009 258 T CA -0.861 60.977 62.100 -0.436 0.000 0.989 258 T CB 1.629 70.030 68.868 -0.779 0.000 1.004 258 T HN 0.662 nan 8.240 nan 0.000 0.455 259 D N 1.913 122.103 120.400 -0.351 0.000 2.402 259 D HA 0.386 5.026 4.640 0.001 0.000 0.252 259 D C -1.428 174.593 176.300 -0.466 0.000 1.294 259 D CA -0.659 53.156 54.000 -0.309 0.000 0.948 259 D CB 0.312 41.049 40.800 -0.106 0.000 1.202 259 D HN 0.481 nan 8.370 nan 0.000 0.561 260 F N 1.813 121.700 119.950 -0.105 0.000 2.425 260 F HA 0.403 4.930 4.527 0.001 0.000 0.331 260 F C 1.149 176.903 175.800 -0.076 0.000 1.085 260 F CA -1.003 56.920 58.000 -0.128 0.000 1.028 260 F CB 1.525 40.455 39.000 -0.117 0.000 1.177 260 F HN 0.242 nan 8.300 nan 0.000 0.487 261 N N 4.059 122.836 118.700 0.128 0.000 2.558 261 N HA 0.412 5.152 4.740 0.001 0.000 0.242 261 N C -1.211 174.241 175.510 -0.096 0.000 0.979 261 N CA -0.246 52.796 53.050 -0.013 0.000 0.931 261 N CB 0.602 39.085 38.487 -0.006 0.000 1.122 261 N HN 0.537 nan 8.380 nan 0.000 0.508 262 I N 2.717 123.183 120.570 -0.174 0.000 2.499 262 I HA 0.275 4.446 4.170 0.001 0.000 0.296 262 I C 0.209 176.054 176.117 -0.453 0.000 0.992 262 I CA -0.520 60.662 61.300 -0.197 0.000 1.297 262 I CB 1.043 38.974 38.000 -0.113 0.000 1.410 262 I HN 0.419 nan 8.210 nan 0.000 0.507 263 H N 4.828 123.863 119.070 -0.058 0.000 2.894 263 H HA 0.615 5.172 4.556 0.001 0.000 0.368 263 H C -1.380 173.869 175.328 -0.131 0.000 1.181 263 H CA -0.807 55.143 56.048 -0.163 0.000 1.146 263 H CB 2.793 32.465 29.762 -0.150 0.000 1.839 263 H HN 0.285 nan 8.280 nan 0.000 0.557 264 L N 2.209 123.348 121.223 -0.140 0.000 2.620 264 L HA 0.294 4.635 4.340 0.001 0.000 0.261 264 L C -2.182 174.741 176.870 0.088 0.000 0.978 264 L CA -0.477 54.387 54.840 0.040 0.000 0.897 264 L CB 0.427 42.489 42.059 0.006 0.000 1.207 264 L HN 0.438 nan 8.230 nan 0.000 0.425 265 W N 2.382 123.814 121.300 0.221 0.000 2.578 265 W HA 0.755 5.416 4.660 0.002 0.000 0.353 265 W C -0.039 176.640 176.519 0.267 0.000 1.088 265 W CA -0.594 56.883 57.345 0.219 0.000 1.235 265 W CB 0.802 30.324 29.460 0.104 0.000 1.362 265 W HN 0.467 nan 8.180 nan 0.000 0.592 266 Q N 1.187 121.181 119.800 0.324 0.000 2.274 266 Q HA 0.424 4.765 4.340 0.001 0.000 0.260 266 Q C -0.405 175.499 176.000 -0.161 0.000 0.974 266 Q CA -1.376 54.273 55.803 -0.257 0.000 0.876 266 Q CB 1.845 30.251 28.738 -0.553 0.000 1.297 266 Q HN 0.329 nan 8.270 nan 0.000 0.446 267 R N 1.541 121.757 120.500 -0.472 0.000 2.316 267 R HA 0.103 4.444 4.340 0.001 0.000 0.314 267 R C -0.569 175.345 176.300 -0.642 0.000 1.069 267 R CA 0.112 55.739 56.100 -0.788 0.000 0.959 267 R CB 0.395 30.258 30.300 -0.727 0.000 0.987 267 R HN 0.627 nan 8.270 nan 0.000 0.446 268 S N 4.119 119.519 115.700 -0.500 0.000 2.558 268 S HA 0.010 4.481 4.470 0.001 0.000 0.288 268 S C 0.008 174.433 174.600 -0.292 0.000 1.318 268 S CA -0.341 57.676 58.200 -0.305 0.000 1.056 268 S CB 0.146 63.245 63.200 -0.169 0.000 0.853 268 S HN 0.512 nan 8.310 nan 0.000 0.505 269 Y N 0.000 120.203 120.300 -0.161 0.000 2.660 269 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 269 Y CA 0.000 58.021 58.100 -0.132 0.000 1.940 269 Y CB 0.000 38.399 38.460 -0.102 0.000 1.050 269 Y HN 0.000 nan 8.280 nan 0.000 0.758