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 2d7u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPSVIVVGGQ WGDEGKGSIV AYLSLHDEPE IIARGGVGTN AGHSVVINGK DATA SEQUENCE KYAVRQIPTG FMQTKARLLI GAGVLVDPEV FFHELEQLKD FNVKDRVGID DATA SEQUENCE YRCAIIEEKH KQXXXXXXXX XXXXXXXXSG CGPANADRVM RKAKQAKDVK DATA SEQUENCE ELEPYLTDVA QEINDALDEG SLVLVEGTQG FGLSLYYGTY PYVTSKDVTA DATA SEQUENCE SSVAADVGIG PTRVDEVIVV FKSFPTRVGA GPFPTEMPME EADRLGLVEY DATA SEQUENCE GTVTGRRRRV GWFDFEMARY SARINGATML AVTMLDKYDK EAFGVTDYDK DATA SEQUENCE LPRKAKEFIE EIEERVGVPV GLIKTGPELE HIIDRRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 P HA -0.052 nan 4.420 nan 0.000 0.214 2 P C -0.304 176.989 177.300 -0.011 0.000 0.970 2 P CA 0.684 63.779 63.100 -0.010 0.000 1.047 2 P CB -0.429 31.265 31.700 -0.011 0.000 1.015 3 S N 1.843 117.536 115.700 -0.010 0.000 2.549 3 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 3 S C 0.079 174.671 174.600 -0.013 0.000 1.321 3 S CA -0.700 57.493 58.200 -0.011 0.000 1.054 3 S CB 0.764 63.958 63.200 -0.009 0.000 0.899 3 S HN 0.095 nan 8.310 nan 0.000 0.497 4 V N 4.196 124.101 119.914 -0.015 0.000 2.495 4 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 4 V C -0.176 175.908 176.094 -0.016 0.000 1.031 4 V CA -0.746 61.544 62.300 -0.017 0.000 0.871 4 V CB 1.326 33.136 31.823 -0.020 0.000 0.988 4 V HN 0.905 nan 8.190 nan 0.000 0.432 5 I N 4.794 125.354 120.570 -0.017 0.000 2.362 5 I HA 0.449 4.619 4.170 -0.000 0.000 0.289 5 I C -0.611 175.492 176.117 -0.024 0.000 0.994 5 I CA -0.779 60.512 61.300 -0.016 0.000 1.158 5 I CB 1.961 39.953 38.000 -0.012 0.000 1.315 5 I HN 0.274 nan 8.210 nan 0.000 0.451 6 V N 7.392 127.291 119.914 -0.024 0.000 2.370 6 V HA 0.503 4.623 4.120 -0.000 0.000 0.279 6 V C 0.075 176.142 176.094 -0.044 0.000 1.029 6 V CA -0.518 61.758 62.300 -0.040 0.000 0.870 6 V CB 1.588 33.388 31.823 -0.038 0.000 0.984 6 V HN 0.569 nan 8.190 nan 0.000 0.451 7 V N 2.089 121.959 119.914 -0.074 0.000 3.130 7 V HA 1.028 5.147 4.120 -0.000 0.000 0.310 7 V C 0.176 176.181 176.094 -0.149 0.000 1.158 7 V CA -0.608 61.647 62.300 -0.075 0.000 1.029 7 V CB 1.864 33.662 31.823 -0.043 0.000 1.057 7 V HN 0.854 nan 8.190 nan 0.000 0.436 8 G N -0.030 108.688 108.800 -0.137 0.000 2.389 8 G HA2 0.553 4.513 3.960 -0.000 0.000 0.317 8 G HA3 0.553 4.513 3.960 -0.000 0.000 0.317 8 G C 0.512 175.261 174.900 -0.251 0.000 1.137 8 G CA -0.219 44.748 45.100 -0.221 0.000 0.870 8 G HN 1.602 nan 8.290 nan 0.000 0.496 9 G N -0.135 108.353 108.800 -0.520 0.000 3.393 9 G HA2 0.359 4.319 3.960 -0.000 0.000 0.255 9 G HA3 0.359 4.319 3.960 -0.000 0.000 0.255 9 G C 0.501 175.340 174.900 -0.102 0.000 1.097 9 G CA -0.002 44.865 45.100 -0.387 0.000 0.780 9 G HN 0.565 nan 8.290 nan 0.000 0.540 10 Q N -1.339 118.359 119.800 -0.170 0.000 3.106 10 Q HA 0.325 4.665 4.340 -0.000 0.000 0.219 10 Q C -0.247 175.526 176.000 -0.378 0.000 1.139 10 Q CA -0.879 54.749 55.803 -0.292 0.000 0.458 10 Q CB 0.952 29.671 28.738 -0.031 0.000 5.120 10 Q HN 0.293 nan 8.270 nan 0.000 0.295 11 W N 1.587 122.899 121.300 0.020 0.000 2.164 11 W HA 0.447 5.107 4.660 -0.000 0.000 0.370 11 W C 0.123 176.652 176.519 0.017 0.000 0.747 11 W CA 0.369 57.714 57.345 -0.001 0.000 2.688 11 W CB 0.248 29.660 29.460 -0.080 0.000 1.826 11 W HN 0.835 nan 8.180 nan 0.000 0.721 12 G N 1.688 110.580 108.800 0.152 0.000 2.846 12 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.660 12 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.660 12 G C 0.217 175.186 174.900 0.116 0.000 1.464 12 G CA -0.099 45.072 45.100 0.118 0.000 0.891 12 G HN 0.330 nan 8.290 nan 0.000 0.552 13 D N -0.866 119.585 120.400 0.084 0.000 3.012 13 D HA -0.161 4.479 4.640 -0.000 0.000 0.222 13 D C 1.196 177.537 176.300 0.068 0.000 1.167 13 D CA 1.654 55.703 54.000 0.082 0.000 0.854 13 D CB -0.832 40.039 40.800 0.118 0.000 1.107 13 D HN 0.777 nan 8.370 nan 0.000 0.421 14 E N -0.019 120.197 120.200 0.027 0.000 2.482 14 E HA 0.247 4.597 4.350 -0.000 0.000 0.196 14 E C 1.689 178.292 176.600 0.006 0.000 1.047 14 E CA 0.895 57.316 56.400 0.035 0.000 0.869 14 E CB 0.043 29.729 29.700 -0.022 0.000 0.836 14 E HN 0.499 nan 8.360 nan 0.000 0.520 15 G N 0.867 109.645 108.800 -0.038 0.000 2.145 15 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.176 15 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.176 15 G C 0.708 175.542 174.900 -0.109 0.000 1.013 15 G CA 0.207 45.281 45.100 -0.044 0.000 0.689 15 G HN 0.210 nan 8.290 nan 0.000 0.506 16 K N 0.005 120.273 120.400 -0.220 0.000 2.103 16 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 16 K C 2.776 179.254 176.600 -0.204 0.000 1.048 16 K CA 1.453 57.587 56.287 -0.255 0.000 0.930 16 K CB -0.282 31.977 32.500 -0.403 0.000 0.716 16 K HN 0.457 nan 8.250 nan 0.000 0.444 17 G N 1.511 110.173 108.800 -0.230 0.000 2.446 17 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 17 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 17 G C 1.634 176.520 174.900 -0.025 0.000 1.168 17 G CA 1.408 46.484 45.100 -0.040 0.000 0.771 17 G HN 0.440 nan 8.290 nan 0.000 0.551 18 S N 0.884 116.575 115.700 -0.016 0.000 2.359 18 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 18 S C 2.272 176.883 174.600 0.018 0.000 1.035 18 S CA 1.465 59.667 58.200 0.004 0.000 1.018 18 S CB -0.375 62.828 63.200 0.006 0.000 0.876 18 S HN 0.134 nan 8.310 nan 0.000 0.448 19 I N 2.074 122.646 120.570 0.003 0.000 2.179 19 I HA -0.109 4.061 4.170 -0.000 0.000 0.242 19 I C 2.616 178.768 176.117 0.058 0.000 1.088 19 I CA 0.723 62.047 61.300 0.041 0.000 1.357 19 I CB -0.880 37.120 38.000 -0.000 0.000 1.051 19 I HN 0.170 nan 8.210 nan 0.000 0.409 20 V N 0.778 120.691 119.914 -0.000 0.000 2.332 20 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 20 V C 2.674 178.741 176.094 -0.045 0.000 1.055 20 V CA 1.870 64.156 62.300 -0.022 0.000 1.038 20 V CB -1.418 30.387 31.823 -0.030 0.000 0.651 20 V HN 0.511 nan 8.190 nan 0.000 0.450 21 A N -0.661 122.125 122.820 -0.056 0.000 1.877 21 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 21 A C 2.181 179.765 177.584 0.001 0.000 1.186 21 A CA 2.173 54.152 52.037 -0.097 0.000 0.620 21 A CB -0.814 18.122 19.000 -0.107 0.000 0.822 21 A HN 0.627 nan 8.150 nan 0.000 0.443 22 Y N 0.813 121.082 120.300 -0.051 0.000 2.097 22 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 22 Y C 1.980 177.887 175.900 0.012 0.000 1.152 22 Y CA 1.961 60.054 58.100 -0.011 0.000 1.136 22 Y CB -0.552 37.898 38.460 -0.017 0.000 0.975 22 Y HN 0.213 nan 8.280 nan 0.000 0.498 23 L N -0.780 120.356 121.223 -0.145 0.000 2.079 23 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 23 L C 2.466 179.244 176.870 -0.153 0.000 1.081 23 L CA 1.525 56.233 54.840 -0.220 0.000 0.752 23 L CB -0.832 41.178 42.059 -0.083 0.000 0.896 23 L HN 0.157 nan 8.230 nan 0.000 0.433 24 S N 0.062 115.697 115.700 -0.107 0.000 2.399 24 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 24 S C 1.932 176.483 174.600 -0.080 0.000 1.022 24 S CA 1.199 59.346 58.200 -0.088 0.000 0.983 24 S CB -0.127 63.010 63.200 -0.105 0.000 0.803 24 S HN 0.322 nan 8.310 nan 0.000 0.480 25 L N -0.320 120.848 121.223 -0.092 0.000 2.221 25 L HA 0.085 4.425 4.340 -0.000 0.000 0.202 25 L C 2.540 179.350 176.870 -0.100 0.000 1.074 25 L CA 0.883 55.680 54.840 -0.070 0.000 0.795 25 L CB -0.575 41.465 42.059 -0.032 0.000 0.960 25 L HN 0.337 nan 8.230 nan 0.000 0.458 26 H N 0.752 119.642 119.070 -0.301 0.000 2.333 26 H HA -0.117 4.439 4.556 -0.000 0.000 0.302 26 H C 1.235 176.430 175.328 -0.222 0.000 1.075 26 H CA 1.802 57.652 56.048 -0.329 0.000 1.348 26 H CB 0.347 29.684 29.762 -0.707 0.000 1.393 26 H HN 0.267 nan 8.280 nan 0.000 0.509 27 D N 0.417 120.819 120.400 0.002 0.000 2.305 27 D HA -0.028 4.612 4.640 -0.000 0.000 0.206 27 D C 0.126 176.412 176.300 -0.024 0.000 0.974 27 D CA 0.277 54.282 54.000 0.008 0.000 0.871 27 D CB 0.017 40.795 40.800 -0.037 0.000 0.947 27 D HN 0.429 nan 8.370 nan 0.000 0.516 28 E N 0.150 120.323 120.200 -0.044 0.000 2.246 28 E HA -0.164 4.185 4.350 -0.000 0.000 0.211 28 E C -2.311 174.274 176.600 -0.025 0.000 1.278 28 E CA -0.183 56.196 56.400 -0.036 0.000 0.694 28 E CB -1.306 28.374 29.700 -0.034 0.000 1.166 28 E HN 0.286 nan 8.360 nan 0.000 0.370 29 P HA -0.034 nan 4.420 nan 0.000 0.272 29 P C 0.524 177.817 177.300 -0.010 0.000 1.223 29 P CA 0.051 63.140 63.100 -0.019 0.000 0.784 29 P CB 0.611 32.297 31.700 -0.024 0.000 0.923 30 E N 0.879 121.077 120.200 -0.005 0.000 2.216 30 E HA 0.038 4.388 4.350 -0.000 0.000 0.192 30 E C 0.422 177.026 176.600 0.006 0.000 0.988 30 E CA 0.773 57.175 56.400 0.003 0.000 0.834 30 E CB 0.107 29.809 29.700 0.004 0.000 0.772 30 E HN 0.422 nan 8.360 nan 0.000 0.479 31 I N 1.029 121.600 120.570 0.002 0.000 2.582 31 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 31 I C -0.661 175.455 176.117 -0.002 0.000 1.066 31 I CA -0.652 60.651 61.300 0.005 0.000 1.053 31 I CB 2.401 40.405 38.000 0.007 0.000 1.241 31 I HN -0.135 nan 8.210 nan 0.000 0.421 32 I N 5.302 125.872 120.570 0.000 0.000 2.698 32 I HA 0.397 4.566 4.170 -0.000 0.000 0.276 32 I C 0.258 176.374 176.117 -0.001 0.000 1.166 32 I CA -0.301 60.995 61.300 -0.007 0.000 1.101 32 I CB 1.298 39.287 38.000 -0.018 0.000 1.305 32 I HN 0.584 nan 8.210 nan 0.000 0.526 33 A N 5.273 128.092 122.820 -0.002 0.000 2.322 33 A HA 0.695 5.015 4.320 -0.000 0.000 0.269 33 A C -0.041 177.541 177.584 -0.004 0.000 1.094 33 A CA -0.330 51.704 52.037 -0.004 0.000 0.807 33 A CB 0.777 19.772 19.000 -0.008 0.000 1.047 33 A HN 0.550 nan 8.150 nan 0.000 0.487 34 R N 0.246 120.741 120.500 -0.009 0.000 2.514 34 R HA 0.643 4.983 4.340 -0.000 0.000 0.301 34 R C 0.286 176.576 176.300 -0.018 0.000 0.962 34 R CA 0.270 56.365 56.100 -0.009 0.000 0.882 34 R CB 1.562 31.851 30.300 -0.019 0.000 1.143 34 R HN 0.989 nan 8.270 nan 0.000 0.452 35 G N -0.262 108.533 108.800 -0.008 0.000 3.262 35 G HA2 0.634 4.593 3.960 -0.000 0.000 0.229 35 G HA3 0.634 4.593 3.960 -0.000 0.000 0.229 35 G C -0.131 174.761 174.900 -0.012 0.000 1.280 35 G CA -0.119 44.973 45.100 -0.014 0.000 0.951 35 G HN 0.796 nan 8.290 nan 0.000 0.589 36 G N -2.124 106.669 108.800 -0.012 0.000 2.527 36 G HA2 -0.011 3.948 3.960 -0.000 0.000 0.227 36 G HA3 -0.011 3.948 3.960 -0.000 0.000 0.227 36 G C 0.836 175.721 174.900 -0.026 0.000 1.291 36 G CA 0.557 45.651 45.100 -0.011 0.000 0.904 36 G HN 1.382 nan 8.290 nan 0.000 0.577 37 V N 0.514 120.414 119.914 -0.024 0.000 2.355 37 V HA 0.545 4.665 4.120 -0.000 0.000 0.224 37 V C 2.290 178.366 176.094 -0.030 0.000 1.073 37 V CA 3.100 65.383 62.300 -0.028 0.000 1.059 37 V CB -0.712 31.099 31.823 -0.019 0.000 0.678 37 V HN 2.088 nan 8.190 nan 0.000 0.479 38 G N -0.872 107.911 108.800 -0.028 0.000 3.504 38 G HA2 0.222 4.182 3.960 -0.000 0.000 0.162 38 G HA3 0.222 4.182 3.960 -0.000 0.000 0.162 38 G C 0.643 175.521 174.900 -0.036 0.000 1.311 38 G CA 0.867 45.949 45.100 -0.030 0.000 1.322 38 G HN 0.482 nan 8.290 nan 0.000 0.738 39 T N -1.056 113.487 114.554 -0.017 0.000 3.145 39 T HA 0.151 4.501 4.350 -0.000 0.000 0.281 39 T C 1.115 175.815 174.700 0.001 0.000 1.003 39 T CA 0.702 62.793 62.100 -0.015 0.000 0.901 39 T CB -0.598 68.275 68.868 0.007 0.000 1.112 39 T HN 0.540 nan 8.240 nan 0.000 0.535 40 N N 1.420 120.124 118.700 0.007 0.000 2.575 40 N HA 0.269 5.008 4.740 -0.000 0.000 0.192 40 N C 0.394 175.925 175.510 0.036 0.000 1.200 40 N CA -0.305 52.760 53.050 0.025 0.000 0.897 40 N CB 0.117 38.620 38.487 0.026 0.000 0.990 40 N HN 0.449 nan 8.380 nan 0.000 0.449 41 A N 0.245 123.075 122.820 0.017 0.000 2.381 41 A HA 0.644 4.964 4.320 -0.000 0.000 0.299 41 A C -0.213 177.374 177.584 0.006 0.000 1.049 41 A CA -0.758 51.307 52.037 0.046 0.000 0.715 41 A CB 1.612 20.657 19.000 0.076 0.000 1.222 41 A HN 0.211 nan 8.150 nan 0.000 0.428 42 G N 1.609 110.464 108.800 0.091 0.000 3.102 42 G HA2 0.488 4.448 3.960 -0.000 0.000 0.345 42 G HA3 0.488 4.448 3.960 -0.000 0.000 0.345 42 G C -0.276 174.744 174.900 0.200 0.000 1.200 42 G CA -0.313 44.842 45.100 0.092 0.000 1.163 42 G HN 0.854 nan 8.290 nan 0.000 0.465 43 H N 1.399 120.511 119.070 0.069 0.000 3.004 43 H HA 0.198 4.753 4.556 -0.000 0.000 0.316 43 H C 0.771 176.156 175.328 0.095 0.000 1.014 43 H CA 0.184 56.273 56.048 0.069 0.000 1.454 43 H CB 0.880 30.672 29.762 0.050 0.000 1.472 43 H HN 0.527 nan 8.280 nan 0.000 0.571 44 S N 2.611 118.435 115.700 0.206 0.000 2.621 44 S HA 0.698 5.168 4.470 -0.000 0.000 0.302 44 S C -0.258 174.433 174.600 0.153 0.000 1.093 44 S CA -0.822 57.487 58.200 0.181 0.000 1.017 44 S CB 2.002 65.289 63.200 0.145 0.000 1.077 44 S HN 0.510 nan 8.310 nan 0.000 0.517 45 V N -1.544 118.484 119.914 0.190 0.000 2.969 45 V HA 0.687 4.806 4.120 -0.000 0.000 0.304 45 V C -1.033 175.185 176.094 0.206 0.000 1.192 45 V CA -0.935 61.460 62.300 0.159 0.000 0.962 45 V CB 1.202 33.092 31.823 0.111 0.000 1.045 45 V HN 0.782 nan 8.190 nan 0.000 0.428 46 V N 5.089 125.083 119.914 0.133 0.000 2.333 46 V HA 0.477 4.597 4.120 -0.000 0.000 0.274 46 V C 0.073 176.246 176.094 0.133 0.000 1.028 46 V CA -0.167 62.199 62.300 0.110 0.000 0.851 46 V CB 1.098 32.950 31.823 0.049 0.000 1.000 46 V HN 0.770 nan 8.190 nan 0.000 0.456 47 I N 5.247 125.953 120.570 0.227 0.000 2.310 47 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 47 I C 0.216 176.436 176.117 0.172 0.000 1.073 47 I CA -0.436 61.016 61.300 0.254 0.000 1.216 47 I CB 0.261 38.553 38.000 0.487 0.000 1.415 47 I HN 0.732 nan 8.210 nan 0.000 0.480 48 N N 5.077 123.833 118.700 0.092 0.000 2.727 48 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 48 N C 0.835 176.373 175.510 0.047 0.000 1.040 48 N CA 1.174 54.261 53.050 0.061 0.000 0.712 48 N CB -1.019 37.516 38.487 0.079 0.000 0.912 48 N HN 1.051 nan 8.380 nan 0.000 0.545 49 G N -1.360 107.457 108.800 0.029 0.000 2.241 49 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.244 49 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.244 49 G C 0.098 174.992 174.900 -0.011 0.000 0.998 49 G CA 0.527 45.637 45.100 0.017 0.000 0.621 49 G HN 0.631 nan 8.290 nan 0.000 0.519 50 K N 1.126 121.511 120.400 -0.026 0.000 2.234 50 K HA 0.505 4.825 4.320 -0.000 0.000 0.277 50 K C 0.065 176.524 176.600 -0.236 0.000 1.038 50 K CA -0.658 55.537 56.287 -0.154 0.000 0.888 50 K CB 0.585 32.963 32.500 -0.203 0.000 1.091 50 K HN 0.163 nan 8.250 nan 0.000 0.467 51 K N 3.758 124.017 120.400 -0.236 0.000 2.234 51 K HA 0.143 4.463 4.320 -0.000 0.000 0.282 51 K C -1.296 175.140 176.600 -0.273 0.000 1.039 51 K CA -0.329 55.869 56.287 -0.148 0.000 0.928 51 K CB 0.483 32.951 32.500 -0.053 0.000 1.039 51 K HN 0.404 nan 8.250 nan 0.000 0.470 52 Y N 0.845 121.198 120.300 0.089 0.000 2.549 52 Y HA 0.608 5.158 4.550 -0.001 0.000 0.339 52 Y C -0.283 175.671 175.900 0.090 0.000 1.053 52 Y CA -0.860 57.290 58.100 0.083 0.000 1.105 52 Y CB 2.456 41.019 38.460 0.171 0.000 1.258 52 Y HN 0.624 nan 8.280 nan 0.000 0.478 53 A N 1.590 124.560 122.820 0.249 0.000 2.497 53 A HA 0.660 4.980 4.320 -0.000 0.000 0.280 53 A C -1.670 175.977 177.584 0.106 0.000 1.065 53 A CA -0.620 51.517 52.037 0.166 0.000 0.781 53 A CB 0.268 19.337 19.000 0.115 0.000 1.289 53 A HN 0.770 nan 8.150 nan 0.000 0.415 54 V N 0.647 120.632 119.914 0.118 0.000 2.628 54 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 54 V C 0.402 176.495 176.094 -0.002 0.000 1.045 54 V CA -0.810 61.516 62.300 0.045 0.000 0.905 54 V CB 1.572 33.451 31.823 0.093 0.000 0.997 54 V HN 0.887 nan 8.190 nan 0.000 0.436 55 R N 1.179 121.662 120.500 -0.027 0.000 2.369 55 R HA 0.224 4.564 4.340 -0.000 0.000 0.210 55 R C 1.341 177.600 176.300 -0.068 0.000 0.881 55 R CA 0.242 56.306 56.100 -0.060 0.000 1.031 55 R CB 0.552 30.847 30.300 -0.009 0.000 1.184 55 R HN 0.822 nan 8.270 nan 0.000 0.581 56 Q N 0.656 120.438 119.800 -0.029 0.000 2.606 56 Q HA 0.262 4.602 4.340 -0.000 0.000 0.215 56 Q C 0.183 176.186 176.000 0.005 0.000 0.908 56 Q CA 0.480 56.280 55.803 -0.005 0.000 0.908 56 Q CB 0.616 29.390 28.738 0.061 0.000 1.120 56 Q HN 0.044 nan 8.270 nan 0.000 0.628 57 I N 3.330 123.915 120.570 0.026 0.000 2.588 57 I HA 0.157 4.327 4.170 -0.000 0.000 0.283 57 I C -1.961 174.190 176.117 0.057 0.000 1.119 57 I CA -1.997 59.330 61.300 0.044 0.000 1.419 57 I CB 0.753 38.760 38.000 0.011 0.000 1.394 57 I HN 0.175 nan 8.210 nan 0.000 0.562 58 P HA -0.058 nan 4.420 nan 0.000 0.269 58 P C 0.124 177.457 177.300 0.056 0.000 1.205 58 P CA 0.278 63.402 63.100 0.039 0.000 0.780 58 P CB 0.315 32.026 31.700 0.017 0.000 0.858 59 T N 0.073 114.620 114.554 -0.011 0.000 3.366 59 T HA 0.198 4.548 4.350 -0.000 0.000 0.249 59 T C 1.243 175.669 174.700 -0.456 0.000 1.028 59 T CA 0.292 62.289 62.100 -0.172 0.000 0.938 59 T CB -0.600 68.253 68.868 -0.024 0.000 1.046 59 T HN 0.567 nan 8.240 nan 0.000 0.587 60 G N 0.602 109.189 108.800 -0.356 0.000 3.774 60 G HA2 0.300 4.260 3.960 -0.000 0.000 0.287 60 G HA3 0.300 4.260 3.960 -0.000 0.000 0.287 60 G C 0.792 175.509 174.900 -0.305 0.000 1.030 60 G CA -0.691 44.209 45.100 -0.332 0.000 0.824 60 G HN 0.541 nan 8.290 nan 0.000 0.518 61 F N 0.616 120.469 119.950 -0.162 0.000 2.269 61 F HA -0.046 4.481 4.527 -0.000 0.000 0.301 61 F C 2.393 178.106 175.800 -0.146 0.000 1.082 61 F CA 0.603 58.478 58.000 -0.209 0.000 1.360 61 F CB -0.616 38.145 39.000 -0.398 0.000 1.041 61 F HN 0.198 nan 8.300 nan 0.000 0.512 62 M N 0.348 119.828 119.600 -0.201 0.000 2.446 62 M HA -0.088 4.392 4.480 -0.000 0.000 0.263 62 M C 0.714 177.130 176.300 0.195 0.000 1.066 62 M CA 1.229 56.653 55.300 0.205 0.000 1.087 62 M CB -1.598 31.024 32.600 0.036 0.000 1.406 62 M HN 0.376 nan 8.290 nan 0.000 0.459 63 Q N 3.271 123.107 119.800 0.060 0.000 2.681 63 Q HA 0.184 4.524 4.340 -0.000 0.000 0.222 63 Q C 0.930 176.980 176.000 0.084 0.000 1.258 63 Q CA 0.320 56.153 55.803 0.049 0.000 1.014 63 Q CB 0.173 28.906 28.738 -0.008 0.000 1.384 63 Q HN 0.557 nan 8.270 nan 0.000 0.570 64 T N 0.305 114.928 114.554 0.116 0.000 2.699 64 T HA -0.265 4.085 4.350 -0.000 0.000 0.268 64 T C 0.733 175.472 174.700 0.065 0.000 1.036 64 T CA 1.644 63.807 62.100 0.105 0.000 1.147 64 T CB -0.333 68.583 68.868 0.079 0.000 0.862 64 T HN 0.652 nan 8.240 nan 0.000 0.446 65 K N 2.084 122.510 120.400 0.043 0.000 2.480 65 K HA 0.644 4.964 4.320 -0.000 0.000 0.241 65 K C -0.345 176.270 176.600 0.025 0.000 1.261 65 K CA -0.407 55.897 56.287 0.029 0.000 1.193 65 K CB -0.241 32.270 32.500 0.017 0.000 1.598 65 K HN 0.452 nan 8.250 nan 0.000 0.278 66 A N 1.836 124.676 122.820 0.033 0.000 2.585 66 A HA 0.329 4.649 4.320 -0.000 0.000 0.299 66 A C -1.250 176.357 177.584 0.038 0.000 1.047 66 A CA -1.110 50.943 52.037 0.027 0.000 0.723 66 A CB 0.940 19.948 19.000 0.014 0.000 1.275 66 A HN 0.547 nan 8.150 nan 0.000 0.408 67 R N 0.726 121.247 120.500 0.035 0.000 2.441 67 R HA 0.566 4.906 4.340 -0.000 0.000 0.284 67 R C -0.905 175.419 176.300 0.039 0.000 1.070 67 R CA -0.295 55.831 56.100 0.044 0.000 1.047 67 R CB 0.759 31.085 30.300 0.044 0.000 1.016 67 R HN 0.585 nan 8.270 nan 0.000 0.477 68 L N 5.264 126.517 121.223 0.050 0.000 2.277 68 L HA 0.407 4.747 4.340 -0.000 0.000 0.284 68 L C -0.447 176.448 176.870 0.041 0.000 1.028 68 L CA -0.362 54.504 54.840 0.044 0.000 0.835 68 L CB 0.604 42.697 42.059 0.057 0.000 1.215 68 L HN 0.366 nan 8.230 nan 0.000 0.425 69 L N 4.079 125.316 121.223 0.023 0.000 2.334 69 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 69 L C -0.383 176.481 176.870 -0.011 0.000 1.018 69 L CA -0.773 54.073 54.840 0.010 0.000 0.811 69 L CB 2.467 44.530 42.059 0.008 0.000 1.271 69 L HN 0.452 nan 8.230 nan 0.000 0.443 70 I N 0.767 121.316 120.570 -0.036 0.000 2.439 70 I HA 0.307 4.477 4.170 -0.000 0.000 0.285 70 I C 0.635 176.712 176.117 -0.067 0.000 1.021 70 I CA -0.509 60.756 61.300 -0.058 0.000 1.091 70 I CB 1.815 39.756 38.000 -0.099 0.000 1.242 70 I HN 0.649 nan 8.210 nan 0.000 0.439 71 G N 3.464 112.230 108.800 -0.057 0.000 2.562 71 G HA2 0.210 4.170 3.960 -0.000 0.000 0.233 71 G HA3 0.210 4.170 3.960 -0.000 0.000 0.233 71 G C 0.995 175.845 174.900 -0.083 0.000 1.266 71 G CA 0.268 45.330 45.100 -0.062 0.000 0.852 71 G HN 0.852 nan 8.290 nan 0.000 0.581 72 A N 1.256 124.018 122.820 -0.098 0.000 2.015 72 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 72 A C 2.409 179.940 177.584 -0.089 0.000 1.163 72 A CA 1.821 53.785 52.037 -0.120 0.000 0.646 72 A CB -0.350 18.556 19.000 -0.157 0.000 0.806 72 A HN 1.140 nan 8.150 nan 0.000 0.448 73 G N -0.802 107.956 108.800 -0.069 0.000 2.956 73 G HA2 0.351 4.311 3.960 -0.000 0.000 0.207 73 G HA3 0.351 4.311 3.960 -0.000 0.000 0.207 73 G C 0.155 175.025 174.900 -0.050 0.000 1.162 73 G CA 0.382 45.450 45.100 -0.053 0.000 0.796 73 G HN 0.243 nan 8.290 nan 0.000 0.527 74 V N 1.281 121.160 119.914 -0.058 0.000 2.483 74 V HA 0.373 4.493 4.120 -0.000 0.000 0.295 74 V C 0.264 176.323 176.094 -0.058 0.000 1.035 74 V CA -0.940 61.327 62.300 -0.056 0.000 0.896 74 V CB 1.920 33.707 31.823 -0.060 0.000 0.986 74 V HN 0.086 nan 8.190 nan 0.000 0.447 75 L N 4.492 125.688 121.223 -0.044 0.000 2.380 75 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 75 L C -0.402 176.438 176.870 -0.050 0.000 1.138 75 L CA -0.258 54.562 54.840 -0.034 0.000 0.832 75 L CB 1.184 43.238 42.059 -0.009 0.000 1.124 75 L HN 0.362 nan 8.230 nan 0.000 0.454 76 V N 1.996 121.872 119.914 -0.063 0.000 2.495 76 V HA 0.259 4.379 4.120 -0.000 0.000 0.298 76 V C -0.377 175.682 176.094 -0.059 0.000 1.031 76 V CA -0.610 61.632 62.300 -0.098 0.000 0.871 76 V CB 1.982 33.693 31.823 -0.188 0.000 0.988 76 V HN 0.672 nan 8.190 nan 0.000 0.432 77 D N 5.976 126.356 120.400 -0.033 0.000 2.460 77 D HA 0.344 4.983 4.640 -0.000 0.000 0.232 77 D C -1.894 174.426 176.300 0.033 0.000 1.079 77 D CA -1.822 52.183 54.000 0.009 0.000 0.864 77 D CB 2.541 43.360 40.800 0.032 0.000 1.048 77 D HN 0.159 nan 8.370 nan 0.000 0.523 78 P HA -0.213 nan 4.420 nan 0.000 0.218 78 P C 1.143 178.578 177.300 0.225 0.000 1.154 78 P CA 1.180 64.339 63.100 0.099 0.000 0.872 78 P CB 0.395 32.207 31.700 0.187 0.000 0.790 79 E N -0.344 119.969 120.200 0.188 0.000 2.051 79 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 79 E C 1.778 178.485 176.600 0.179 0.000 0.991 79 E CA 1.886 58.398 56.400 0.188 0.000 0.799 79 E CB -0.305 29.455 29.700 0.099 0.000 0.748 79 E HN 0.139 nan 8.360 nan 0.000 0.449 80 V N -0.926 119.072 119.914 0.139 0.000 2.591 80 V HA -0.115 4.005 4.120 -0.000 0.000 0.249 80 V C 2.146 178.312 176.094 0.120 0.000 1.053 80 V CA 1.349 63.739 62.300 0.150 0.000 1.068 80 V CB -0.866 31.021 31.823 0.107 0.000 0.689 80 V HN 0.276 nan 8.190 nan 0.000 0.462 81 F N 1.861 121.748 119.950 -0.105 0.000 2.046 81 F HA -0.075 4.452 4.527 0.000 0.000 0.297 81 F C 1.961 177.617 175.800 -0.240 0.000 1.123 81 F CA 1.811 59.653 58.000 -0.264 0.000 1.199 81 F CB -0.692 38.016 39.000 -0.487 0.000 0.972 81 F HN 0.191 nan 8.300 nan 0.000 0.474 82 F N -0.162 119.678 119.950 -0.184 0.000 2.234 82 F HA -0.132 4.394 4.527 -0.000 0.000 0.299 82 F C 2.793 178.511 175.800 -0.137 0.000 1.087 82 F CA 1.705 59.546 58.000 -0.265 0.000 1.340 82 F CB -1.497 37.480 39.000 -0.039 0.000 1.031 82 F HN 0.245 nan 8.300 nan 0.000 0.500 83 H N 0.356 119.445 119.070 0.032 0.000 2.321 83 H HA -0.148 4.408 4.556 -0.001 0.000 0.300 83 H C 1.820 177.104 175.328 -0.074 0.000 1.087 83 H CA 1.832 57.878 56.048 -0.003 0.000 1.319 83 H CB 0.098 29.868 29.762 0.013 0.000 1.379 83 H HN 0.333 nan 8.280 nan 0.000 0.501 84 E N 0.412 120.485 120.200 -0.212 0.000 2.208 84 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 84 E C 2.480 178.885 176.600 -0.326 0.000 0.988 84 E CA 0.485 56.688 56.400 -0.327 0.000 0.828 84 E CB 0.161 29.708 29.700 -0.254 0.000 0.763 84 E HN 0.514 nan 8.360 nan 0.000 0.478 85 L N 0.969 121.985 121.223 -0.345 0.000 2.191 85 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 85 L C 2.597 179.365 176.870 -0.171 0.000 1.103 85 L CA 0.820 55.468 54.840 -0.320 0.000 0.769 85 L CB -0.207 41.605 42.059 -0.411 0.000 0.908 85 L HN 0.110 nan 8.230 nan 0.000 0.438 86 E N 0.175 120.301 120.200 -0.124 0.000 2.086 86 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 86 E C 2.093 178.642 176.600 -0.085 0.000 0.975 86 E CA 0.849 57.213 56.400 -0.059 0.000 0.813 86 E CB 0.132 29.835 29.700 0.006 0.000 0.768 86 E HN 0.513 nan 8.360 nan 0.000 0.457 87 Q N -0.182 119.515 119.800 -0.172 0.000 2.226 87 Q HA -0.045 4.294 4.340 -0.000 0.000 0.204 87 Q C 1.474 177.385 176.000 -0.148 0.000 0.975 87 Q CA 0.815 56.514 55.803 -0.173 0.000 0.866 87 Q CB 0.150 28.706 28.738 -0.302 0.000 0.915 87 Q HN 0.235 nan 8.270 nan 0.000 0.440 88 L N 0.797 121.887 121.223 -0.221 0.000 2.965 88 L HA 0.135 4.475 4.340 -0.000 0.000 0.254 88 L C 1.476 178.348 176.870 0.002 0.000 1.220 88 L CA -0.193 54.511 54.840 -0.226 0.000 1.023 88 L CB 0.089 41.810 42.059 -0.564 0.000 1.355 88 L HN 0.130 nan 8.230 nan 0.000 0.545 89 K N -1.218 119.184 120.400 0.003 0.000 2.280 89 K HA -0.168 4.151 4.320 -0.000 0.000 0.202 89 K C 0.568 177.200 176.600 0.053 0.000 1.047 89 K CA 1.618 57.918 56.287 0.022 0.000 0.942 89 K CB -0.137 32.367 32.500 0.007 0.000 0.739 89 K HN 0.160 nan 8.250 nan 0.000 0.457 90 D N 0.052 120.506 120.400 0.090 0.000 2.348 90 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 90 D C 0.474 176.674 176.300 -0.166 0.000 0.970 90 D CA 0.788 54.769 54.000 -0.031 0.000 0.889 90 D CB 0.004 40.766 40.800 -0.063 0.000 0.912 90 D HN 0.280 nan 8.370 nan 0.000 0.524 91 F N 0.115 120.031 119.950 -0.056 0.000 2.678 91 F HA 0.213 4.740 4.527 0.000 0.000 0.305 91 F C 0.430 176.222 175.800 -0.014 0.000 1.090 91 F CA -0.355 57.630 58.000 -0.025 0.000 1.272 91 F CB -0.104 38.881 39.000 -0.025 0.000 1.060 91 F HN -0.219 nan 8.300 nan 0.000 0.576 92 N N 0.619 119.392 118.700 0.123 0.000 2.725 92 N HA -0.154 4.586 4.740 -0.000 0.000 0.251 92 N C 1.268 176.828 175.510 0.084 0.000 1.031 92 N CA 0.865 53.961 53.050 0.078 0.000 0.720 92 N CB -1.461 37.060 38.487 0.058 0.000 0.930 92 N HN 0.371 nan 8.380 nan 0.000 0.543 93 V N -1.558 118.393 119.914 0.063 0.000 2.453 93 V HA -0.138 3.981 4.120 -0.000 0.000 0.247 93 V C 2.224 178.330 176.094 0.020 0.000 1.048 93 V CA 1.988 64.307 62.300 0.032 0.000 1.049 93 V CB -0.356 31.440 31.823 -0.045 0.000 0.672 93 V HN 0.392 nan 8.190 nan 0.000 0.457 94 K N 0.767 121.168 120.400 0.002 0.000 2.362 94 K HA -0.272 4.048 4.320 -0.000 0.000 0.202 94 K C 1.360 178.075 176.600 0.191 0.000 1.045 94 K CA 2.205 58.528 56.287 0.059 0.000 0.936 94 K CB -0.266 32.287 32.500 0.089 0.000 0.747 94 K HN 0.669 nan 8.250 nan 0.000 0.467 95 D N -0.642 119.837 120.400 0.133 0.000 2.327 95 D HA -0.027 4.613 4.640 -0.000 0.000 0.205 95 D C 0.821 177.198 176.300 0.130 0.000 0.989 95 D CA 0.613 54.693 54.000 0.135 0.000 0.873 95 D CB 0.348 41.203 40.800 0.092 0.000 0.955 95 D HN 0.316 nan 8.370 nan 0.000 0.515 96 R N 0.181 120.751 120.500 0.115 0.000 2.659 96 R HA 0.334 4.674 4.340 -0.000 0.000 0.418 96 R C -0.815 175.548 176.300 0.105 0.000 1.076 96 R CA -0.215 55.947 56.100 0.103 0.000 1.093 96 R CB 0.299 30.648 30.300 0.081 0.000 1.400 96 R HN -0.094 nan 8.270 nan 0.000 0.583 97 V N 0.845 120.838 119.914 0.132 0.000 2.435 97 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 97 V C 0.255 176.454 176.094 0.176 0.000 1.030 97 V CA -0.610 61.765 62.300 0.124 0.000 0.881 97 V CB 1.673 33.549 31.823 0.089 0.000 0.983 97 V HN 0.434 nan 8.190 nan 0.000 0.445 98 G N 4.695 113.565 108.800 0.117 0.000 2.643 98 G HA2 0.734 4.694 3.960 -0.000 0.000 0.305 98 G HA3 0.734 4.694 3.960 -0.000 0.000 0.305 98 G C -1.130 173.784 174.900 0.023 0.000 1.387 98 G CA -0.507 44.659 45.100 0.110 0.000 0.982 98 G HN 0.593 nan 8.290 nan 0.000 0.501 99 I N 2.084 122.651 120.570 -0.005 0.000 2.378 99 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 99 I C -0.284 175.808 176.117 -0.043 0.000 0.992 99 I CA -0.848 60.386 61.300 -0.111 0.000 1.154 99 I CB 1.921 39.752 38.000 -0.281 0.000 1.315 99 I HN 0.369 nan 8.210 nan 0.000 0.448 100 D N 5.827 126.182 120.400 -0.075 0.000 2.487 100 D HA -0.121 4.519 4.640 -0.000 0.000 0.243 100 D C 0.731 176.968 176.300 -0.105 0.000 1.154 100 D CA 0.203 54.141 54.000 -0.103 0.000 0.876 100 D CB 0.821 41.519 40.800 -0.170 0.000 1.161 100 D HN 0.520 nan 8.370 nan 0.000 0.478 101 Y N 2.880 123.165 120.300 -0.026 0.000 2.680 101 Y HA 0.056 4.606 4.550 -0.000 0.000 0.303 101 Y C 1.272 177.160 175.900 -0.021 0.000 1.166 101 Y CA 0.395 58.481 58.100 -0.022 0.000 1.344 101 Y CB -0.108 38.346 38.460 -0.010 0.000 1.002 101 Y HN 0.252 nan 8.280 nan 0.000 0.537 102 R N -0.358 119.899 120.500 -0.405 0.000 2.546 102 R HA 0.279 4.619 4.340 -0.000 0.000 0.320 102 R C -0.544 175.664 176.300 -0.154 0.000 1.021 102 R CA -0.186 55.744 56.100 -0.284 0.000 1.088 102 R CB -0.057 29.987 30.300 -0.427 0.000 1.278 102 R HN 0.235 nan 8.270 nan 0.000 0.557 103 C N 1.885 121.111 119.300 -0.124 0.000 2.527 103 C HA 0.518 4.978 4.460 -0.000 0.000 0.396 103 C C 1.192 176.147 174.990 -0.058 0.000 1.289 103 C CA -0.883 58.078 59.018 -0.095 0.000 2.047 103 C CB 0.561 28.234 27.740 -0.112 0.000 2.568 103 C HN 0.460 nan 8.230 nan 0.000 0.573 104 A N 3.243 126.038 122.820 -0.042 0.000 2.371 104 A HA 0.632 4.952 4.320 -0.000 0.000 0.257 104 A C -0.403 177.176 177.584 -0.008 0.000 1.089 104 A CA -0.149 51.882 52.037 -0.011 0.000 0.794 104 A CB 0.052 19.053 19.000 0.003 0.000 1.029 104 A HN 0.700 nan 8.150 nan 0.000 0.488 105 I N 1.527 122.103 120.570 0.010 0.000 2.437 105 I HA 0.303 4.473 4.170 -0.000 0.000 0.298 105 I C 0.037 176.171 176.117 0.027 0.000 0.984 105 I CA -0.279 61.021 61.300 -0.000 0.000 1.214 105 I CB 1.601 39.593 38.000 -0.013 0.000 1.365 105 I HN 0.475 nan 8.210 nan 0.000 0.469 106 I N 5.791 126.373 120.570 0.020 0.000 2.297 106 I HA 0.236 4.406 4.170 -0.000 0.000 0.291 106 I C 0.229 176.295 176.117 -0.086 0.000 1.033 106 I CA -0.385 60.946 61.300 0.052 0.000 1.253 106 I CB 0.150 38.194 38.000 0.073 0.000 1.396 106 I HN 0.563 nan 8.210 nan 0.000 0.476 107 E N 5.125 125.109 120.200 -0.359 0.000 2.283 107 E HA 0.152 4.502 4.350 -0.000 0.000 0.267 107 E C 0.531 177.001 176.600 -0.217 0.000 1.045 107 E CA -0.732 55.465 56.400 -0.337 0.000 0.884 107 E CB 1.310 30.725 29.700 -0.474 0.000 1.106 107 E HN 0.430 nan 8.360 nan 0.000 0.408 108 E N 1.600 121.737 120.200 -0.106 0.000 2.130 108 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 108 E C 1.700 178.294 176.600 -0.010 0.000 0.998 108 E CA 1.462 57.841 56.400 -0.035 0.000 0.806 108 E CB -0.146 29.542 29.700 -0.019 0.000 0.738 108 E HN 0.488 nan 8.360 nan 0.000 0.459 109 K N -0.071 120.308 120.400 -0.035 0.000 2.360 109 K HA -0.129 4.191 4.320 -0.000 0.000 0.201 109 K C 1.648 178.352 176.600 0.174 0.000 1.046 109 K CA 1.377 57.692 56.287 0.048 0.000 0.945 109 K CB -0.317 32.211 32.500 0.047 0.000 0.750 109 K HN 0.370 nan 8.250 nan 0.000 0.464 110 H N 0.905 119.981 119.070 0.009 0.000 2.399 110 H HA 0.116 4.671 4.556 -0.000 0.000 0.300 110 H C 1.566 176.899 175.328 0.008 0.000 1.048 110 H CA 0.495 56.548 56.048 0.007 0.000 1.370 110 H CB 0.295 30.061 29.762 0.006 0.000 1.428 110 H HN 0.153 nan 8.280 nan 0.000 0.534 111 K N 1.646 122.130 120.400 0.139 0.000 2.209 111 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 111 K C 0.773 177.408 176.600 0.058 0.000 1.048 111 K CA 0.581 56.914 56.287 0.078 0.000 0.940 111 K CB -0.052 32.478 32.500 0.051 0.000 0.729 111 K HN 0.416 nan 8.250 nan 0.000 0.451 130 G N 0.711 109.541 108.800 0.050 0.000 2.157 130 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.248 130 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.248 130 G C 0.989 175.923 174.900 0.058 0.000 0.979 130 G CA 0.337 45.482 45.100 0.074 0.000 0.650 130 G HN 0.993 nan 8.290 nan 0.000 0.529 131 C N 0.514 119.833 119.300 0.032 0.000 2.429 131 C HA 0.220 4.679 4.460 -0.000 0.000 0.277 131 C C 3.220 178.199 174.990 -0.018 0.000 1.262 131 C CA 1.761 60.786 59.018 0.012 0.000 1.733 131 C CB -1.244 26.499 27.740 0.006 0.000 2.010 131 C HN 0.847 nan 8.230 nan 0.000 0.483 132 G N 1.797 110.585 108.800 -0.021 0.000 2.552 132 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 132 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 132 G C -0.429 174.421 174.900 -0.083 0.000 1.240 132 G CA 1.223 46.298 45.100 -0.041 0.000 0.796 132 G HN 0.376 nan 8.290 nan 0.000 0.568 133 P HA -0.060 nan 4.420 nan 0.000 0.217 133 P C 2.146 179.187 177.300 -0.431 0.000 1.148 133 P CA 1.936 64.908 63.100 -0.214 0.000 0.828 133 P CB -0.131 31.470 31.700 -0.164 0.000 0.783 134 A N -0.082 122.517 122.820 -0.368 0.000 1.858 134 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 134 A C 2.169 179.658 177.584 -0.159 0.000 1.190 134 A CA 1.841 53.693 52.037 -0.308 0.000 0.617 134 A CB -1.488 17.560 19.000 0.080 0.000 0.827 134 A HN 0.144 nan 8.150 nan 0.000 0.443 135 N N 0.360 119.001 118.700 -0.098 0.000 2.289 135 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 135 N C 1.878 177.343 175.510 -0.075 0.000 1.016 135 N CA 1.261 54.271 53.050 -0.067 0.000 0.872 135 N CB -0.435 38.019 38.487 -0.055 0.000 0.973 135 N HN 0.502 nan 8.380 nan 0.000 0.433 136 A N 1.597 124.352 122.820 -0.107 0.000 1.883 136 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 136 A C 1.729 179.267 177.584 -0.076 0.000 1.186 136 A CA 1.779 53.762 52.037 -0.089 0.000 0.624 136 A CB -0.371 18.564 19.000 -0.109 0.000 0.822 136 A HN 0.125 nan 8.150 nan 0.000 0.444 137 D N -1.427 118.912 120.400 -0.103 0.000 2.277 137 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 137 D C 2.003 178.292 176.300 -0.018 0.000 0.962 137 D CA 0.957 54.928 54.000 -0.048 0.000 0.865 137 D CB -0.250 40.533 40.800 -0.028 0.000 0.939 137 D HN 0.373 nan 8.370 nan 0.000 0.510 138 R N 1.344 121.828 120.500 -0.026 0.000 2.080 138 R HA -0.128 4.212 4.340 -0.000 0.000 0.236 138 R C 2.015 178.308 176.300 -0.012 0.000 1.137 138 R CA 1.747 57.841 56.100 -0.010 0.000 0.943 138 R CB -0.864 29.425 30.300 -0.018 0.000 0.846 138 R HN 0.210 nan 8.270 nan 0.000 0.431 139 V N -1.714 118.189 119.914 -0.019 0.000 3.141 139 V HA 0.044 4.164 4.120 -0.000 0.000 0.265 139 V C 1.812 177.900 176.094 -0.010 0.000 1.126 139 V CA 1.646 63.937 62.300 -0.014 0.000 1.141 139 V CB -0.485 31.329 31.823 -0.016 0.000 0.743 139 V HN 0.270 nan 8.190 nan 0.000 0.492 140 M N 0.048 119.642 119.600 -0.011 0.000 2.428 140 M HA 0.449 4.929 4.480 -0.000 0.000 0.239 140 M C 0.792 177.093 176.300 0.001 0.000 1.121 140 M CA 0.147 55.444 55.300 -0.006 0.000 1.019 140 M CB -0.688 31.906 32.600 -0.009 0.000 1.485 140 M HN 0.360 nan 8.290 nan 0.000 0.484 141 R N 0.129 120.631 120.500 0.003 0.000 3.251 141 R HA -0.216 4.124 4.340 -0.000 0.000 0.249 141 R C 0.154 176.463 176.300 0.016 0.000 0.949 141 R CA 0.925 57.030 56.100 0.009 0.000 0.645 141 R CB -2.363 27.942 30.300 0.008 0.000 1.065 141 R HN 0.445 nan 8.270 nan 0.000 0.452 142 K N -1.311 119.103 120.400 0.023 0.000 2.464 142 K HA 0.354 4.674 4.320 -0.000 0.000 0.206 142 K C 0.589 177.221 176.600 0.053 0.000 1.186 142 K CA 0.490 56.798 56.287 0.034 0.000 0.990 142 K CB 0.989 33.508 32.500 0.033 0.000 1.003 142 K HN 0.308 nan 8.250 nan 0.000 0.562 143 A N 2.503 125.361 122.820 0.062 0.000 2.286 143 A HA 0.309 4.628 4.320 -0.000 0.000 0.286 143 A C 0.070 177.685 177.584 0.052 0.000 1.097 143 A CA -0.491 51.598 52.037 0.087 0.000 0.821 143 A CB 0.379 19.455 19.000 0.127 0.000 1.076 143 A HN 0.208 nan 8.150 nan 0.000 0.490 144 K N 0.828 121.254 120.400 0.042 0.000 2.318 144 K HA 0.519 4.839 4.320 -0.000 0.000 0.243 144 K C -0.291 176.325 176.600 0.026 0.000 1.047 144 K CA -0.573 55.732 56.287 0.030 0.000 0.937 144 K CB 0.413 32.925 32.500 0.021 0.000 1.225 144 K HN 0.726 nan 8.250 nan 0.000 0.506 145 Q N -1.371 118.446 119.800 0.028 0.000 2.572 145 Q HA 0.372 4.712 4.340 -0.000 0.000 0.284 145 Q C 0.858 176.874 176.000 0.026 0.000 1.091 145 Q CA -0.633 55.185 55.803 0.024 0.000 0.840 145 Q CB 1.703 30.466 28.738 0.042 0.000 1.433 145 Q HN 0.750 nan 8.270 nan 0.000 0.471 146 A N 1.098 123.929 122.820 0.019 0.000 1.940 146 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 146 A C 1.656 179.274 177.584 0.057 0.000 1.176 146 A CA 1.825 53.872 52.037 0.017 0.000 0.631 146 A CB -0.373 18.622 19.000 -0.008 0.000 0.814 146 A HN 0.585 nan 8.150 nan 0.000 0.446 147 K N -0.204 120.252 120.400 0.095 0.000 2.551 147 K HA -0.022 4.298 4.320 -0.000 0.000 0.192 147 K C -0.346 176.286 176.600 0.053 0.000 1.027 147 K CA 1.073 57.409 56.287 0.082 0.000 1.059 147 K CB -0.253 32.306 32.500 0.098 0.000 0.831 147 K HN 0.291 nan 8.250 nan 0.000 0.508 148 D N 1.067 121.496 120.400 0.049 0.000 2.367 148 D HA -0.017 4.623 4.640 -0.000 0.000 0.207 148 D C 0.368 176.691 176.300 0.037 0.000 1.034 148 D CA 0.224 54.246 54.000 0.037 0.000 0.861 148 D CB 0.651 41.471 40.800 0.033 0.000 0.943 148 D HN 0.177 nan 8.370 nan 0.000 0.515 149 V N 0.619 120.562 119.914 0.047 0.000 2.483 149 V HA 0.269 4.389 4.120 -0.000 0.000 0.295 149 V C 1.176 177.315 176.094 0.075 0.000 1.035 149 V CA -0.748 61.589 62.300 0.061 0.000 0.896 149 V CB 2.029 33.897 31.823 0.075 0.000 0.986 149 V HN -0.015 nan 8.190 nan 0.000 0.447 150 K N 2.872 123.313 120.400 0.069 0.000 2.057 150 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 150 K C 1.353 178.016 176.600 0.105 0.000 1.050 150 K CA 1.843 58.169 56.287 0.065 0.000 0.935 150 K CB -0.206 32.319 32.500 0.042 0.000 0.715 150 K HN 0.700 nan 8.250 nan 0.000 0.439 151 E N 1.233 121.524 120.200 0.152 0.000 2.130 151 E HA -0.064 4.285 4.350 -0.000 0.000 0.196 151 E C 0.235 177.087 176.600 0.420 0.000 0.998 151 E CA 0.957 57.514 56.400 0.262 0.000 0.806 151 E CB -0.146 29.759 29.700 0.342 0.000 0.738 151 E HN 0.314 nan 8.360 nan 0.000 0.459 152 L N 0.955 122.363 121.223 0.307 0.000 2.272 152 L HA 0.282 4.622 4.340 -0.000 0.000 0.284 152 L C 0.914 177.871 176.870 0.146 0.000 1.045 152 L CA -0.118 54.883 54.840 0.269 0.000 0.842 152 L CB 0.976 43.111 42.059 0.127 0.000 1.224 152 L HN 0.015 nan 8.230 nan 0.000 0.430 153 E N 2.560 122.818 120.200 0.097 0.000 2.895 153 E HA 0.084 4.434 4.350 -0.000 0.000 0.254 153 E C -1.500 175.061 176.600 -0.066 0.000 1.139 153 E CA 0.160 56.570 56.400 0.018 0.000 1.832 153 E CB -0.057 29.646 29.700 0.005 0.000 2.683 153 E HN 0.298 nan 8.360 nan 0.000 1.040 154 P HA -0.015 nan 4.420 nan 0.000 0.236 154 P C 0.303 177.373 177.300 -0.384 0.000 1.172 154 P CA 1.052 63.937 63.100 -0.358 0.000 0.759 154 P CB -0.229 31.160 31.700 -0.519 0.000 0.843 155 Y N -2.803 117.562 120.300 0.108 0.000 2.444 155 Y HA 0.213 4.763 4.550 -0.001 0.000 0.252 155 Y C 0.969 176.896 175.900 0.046 0.000 1.091 155 Y CA -0.920 57.239 58.100 0.097 0.000 1.276 155 Y CB -0.645 37.898 38.460 0.138 0.000 1.170 155 Y HN -0.225 nan 8.280 nan 0.000 0.517 156 L N 0.555 121.866 121.223 0.147 0.000 2.499 156 L HA 0.280 4.620 4.340 -0.000 0.000 0.281 156 L C 0.724 177.672 176.870 0.130 0.000 1.234 156 L CA 1.032 55.948 54.840 0.127 0.000 0.839 156 L CB 0.070 42.197 42.059 0.113 0.000 1.104 156 L HN 0.223 nan 8.230 nan 0.000 0.500 157 T N 0.051 114.712 114.554 0.178 0.000 2.648 157 T HA 0.137 4.486 4.350 -0.000 0.000 0.300 157 T C -2.014 172.831 174.700 0.241 0.000 1.751 157 T CA -0.748 61.457 62.100 0.176 0.000 0.959 157 T CB 0.929 69.863 68.868 0.109 0.000 1.888 157 T HN 0.617 nan 8.240 nan 0.000 0.480 158 D N 2.133 122.643 120.400 0.184 0.000 2.477 158 D HA 0.371 5.011 4.640 -0.000 0.000 0.239 158 D C 1.621 177.948 176.300 0.045 0.000 1.102 158 D CA -0.196 53.885 54.000 0.134 0.000 0.901 158 D CB 1.067 41.982 40.800 0.193 0.000 1.026 158 D HN 0.337 nan 8.370 nan 0.000 0.515 159 V N 3.594 123.507 119.914 -0.002 0.000 2.282 159 V HA -0.301 3.818 4.120 -0.000 0.000 0.249 159 V C 2.630 178.718 176.094 -0.009 0.000 1.057 159 V CA 2.304 64.598 62.300 -0.009 0.000 1.032 159 V CB -0.700 31.103 31.823 -0.034 0.000 0.645 159 V HN 0.643 nan 8.190 nan 0.000 0.447 160 A N -0.879 121.927 122.820 -0.023 0.000 1.978 160 A HA -0.322 3.997 4.320 -0.000 0.000 0.220 160 A C 2.264 179.850 177.584 0.003 0.000 1.170 160 A CA 2.263 54.291 52.037 -0.016 0.000 0.636 160 A CB -0.498 18.486 19.000 -0.027 0.000 0.810 160 A HN 0.668 nan 8.150 nan 0.000 0.448 161 Q N -0.278 119.533 119.800 0.018 0.000 1.965 161 Q HA -0.210 4.129 4.340 -0.000 0.000 0.200 161 Q C 1.956 177.969 176.000 0.023 0.000 0.981 161 Q CA 1.712 57.532 55.803 0.028 0.000 0.834 161 Q CB -0.247 28.520 28.738 0.049 0.000 0.900 161 Q HN 0.756 nan 8.270 nan 0.000 0.426 162 E N 0.471 120.686 120.200 0.026 0.000 2.097 162 E HA -0.216 4.133 4.350 -0.000 0.000 0.196 162 E C 2.148 178.756 176.600 0.015 0.000 1.000 162 E CA 1.493 57.907 56.400 0.022 0.000 0.804 162 E CB -0.230 29.486 29.700 0.027 0.000 0.740 162 E HN 0.464 nan 8.360 nan 0.000 0.454 163 I N 1.409 121.985 120.570 0.010 0.000 2.127 163 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 163 I C 1.894 178.013 176.117 0.004 0.000 1.075 163 I CA 1.301 62.604 61.300 0.005 0.000 1.334 163 I CB -0.403 37.597 38.000 -0.001 0.000 1.040 163 I HN 0.083 nan 8.210 nan 0.000 0.405 164 N N 0.868 119.571 118.700 0.005 0.000 2.120 164 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 164 N C 1.394 176.908 175.510 0.007 0.000 1.024 164 N CA 1.309 54.362 53.050 0.005 0.000 0.852 164 N CB -0.299 38.192 38.487 0.005 0.000 1.003 164 N HN 0.278 nan 8.380 nan 0.000 0.424 165 D N 0.441 120.847 120.400 0.010 0.000 2.087 165 D HA -0.123 4.517 4.640 -0.000 0.000 0.192 165 D C 1.835 178.140 176.300 0.008 0.000 0.993 165 D CA 1.556 55.562 54.000 0.010 0.000 0.828 165 D CB -0.594 40.214 40.800 0.014 0.000 0.968 165 D HN 0.285 nan 8.370 nan 0.000 0.448 166 A N 0.148 122.972 122.820 0.008 0.000 1.969 166 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 166 A C 2.157 179.743 177.584 0.004 0.000 1.169 166 A CA 0.797 52.837 52.037 0.006 0.000 0.635 166 A CB -0.626 18.378 19.000 0.007 0.000 0.810 166 A HN 0.177 nan 8.150 nan 0.000 0.445 167 L N 0.068 121.293 121.223 0.003 0.000 2.083 167 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 167 L C 1.626 178.497 176.870 0.001 0.000 1.083 167 L CA 2.003 56.843 54.840 0.001 0.000 0.752 167 L CB -0.414 41.645 42.059 0.000 0.000 0.899 167 L HN 0.372 nan 8.230 nan 0.000 0.433 168 D N -0.676 119.725 120.400 0.002 0.000 2.234 168 D HA -0.128 4.512 4.640 -0.000 0.000 0.205 168 D C 1.387 177.688 176.300 0.002 0.000 0.962 168 D CA 0.799 54.800 54.000 0.002 0.000 0.855 168 D CB 0.076 40.878 40.800 0.003 0.000 0.951 168 D HN 0.493 nan 8.370 nan 0.000 0.500 169 E N 0.107 120.308 120.200 0.003 0.000 2.416 169 E HA 0.208 4.558 4.350 -0.000 0.000 0.189 169 E C 1.030 177.631 176.600 0.002 0.000 1.091 169 E CA -0.016 56.386 56.400 0.003 0.000 0.889 169 E CB 0.107 29.810 29.700 0.004 0.000 1.015 169 E HN 0.196 nan 8.360 nan 0.000 0.479 170 G N 1.364 110.165 108.800 0.001 0.000 2.203 170 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.263 170 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.263 170 G C 0.247 175.146 174.900 -0.001 0.000 1.012 170 G CA 0.502 45.602 45.100 -0.001 0.000 0.749 170 G HN 0.290 nan 8.290 nan 0.000 0.512 171 S N -0.637 115.063 115.700 -0.000 0.000 2.584 171 S HA 0.559 5.028 4.470 -0.000 0.000 0.273 171 S C 0.274 174.872 174.600 -0.003 0.000 1.311 171 S CA -0.549 57.651 58.200 -0.001 0.000 1.034 171 S CB 1.809 65.010 63.200 0.002 0.000 0.939 171 S HN 0.746 nan 8.310 nan 0.000 0.513 172 L N 3.997 125.217 121.223 -0.004 0.000 2.319 172 L HA 0.476 4.816 4.340 -0.000 0.000 0.280 172 L C -0.990 175.875 176.870 -0.008 0.000 1.099 172 L CA 0.192 55.028 54.840 -0.007 0.000 0.828 172 L CB 0.491 42.544 42.059 -0.010 0.000 1.150 172 L HN 0.402 nan 8.230 nan 0.000 0.442 173 V N 6.564 126.473 119.914 -0.008 0.000 2.444 173 V HA 0.424 4.543 4.120 -0.000 0.000 0.294 173 V C -0.638 175.449 176.094 -0.011 0.000 1.022 173 V CA -0.644 61.651 62.300 -0.008 0.000 0.850 173 V CB 1.564 33.384 31.823 -0.005 0.000 0.992 173 V HN 0.648 nan 8.190 nan 0.000 0.426 174 L N 7.574 128.789 121.223 -0.013 0.000 2.305 174 L HA 0.812 5.151 4.340 -0.000 0.000 0.284 174 L C -0.332 176.531 176.870 -0.012 0.000 1.013 174 L CA -0.179 54.651 54.840 -0.016 0.000 0.819 174 L CB 1.723 43.767 42.059 -0.024 0.000 1.227 174 L HN 0.583 nan 8.230 nan 0.000 0.417 175 V N 2.416 122.324 119.914 -0.009 0.000 2.628 175 V HA 0.857 4.977 4.120 -0.000 0.000 0.306 175 V C -0.769 175.325 176.094 0.001 0.000 1.045 175 V CA -0.525 61.772 62.300 -0.004 0.000 0.905 175 V CB 1.642 33.462 31.823 -0.005 0.000 0.997 175 V HN 0.900 nan 8.190 nan 0.000 0.436 176 E N 3.061 123.271 120.200 0.015 0.000 2.248 176 E HA 0.789 5.139 4.350 -0.000 0.000 0.267 176 E C -0.060 176.575 176.600 0.058 0.000 0.877 176 E CA -0.727 55.695 56.400 0.037 0.000 0.759 176 E CB 2.135 31.875 29.700 0.068 0.000 1.182 176 E HN 0.950 nan 8.360 nan 0.000 0.418 177 G N 1.194 110.030 108.800 0.059 0.000 2.557 177 G HA2 0.602 4.562 3.960 -0.000 0.000 0.302 177 G HA3 0.602 4.562 3.960 -0.000 0.000 0.302 177 G C -0.360 174.626 174.900 0.143 0.000 1.311 177 G CA -0.263 44.875 45.100 0.063 0.000 1.030 177 G HN 0.669 nan 8.290 nan 0.000 0.509 178 T N -3.105 111.513 114.554 0.108 0.000 2.926 178 T HA 0.641 4.991 4.350 -0.000 0.000 0.289 178 T C -0.094 174.671 174.700 0.108 0.000 1.054 178 T CA -0.312 61.890 62.100 0.171 0.000 1.015 178 T CB 1.932 70.851 68.868 0.086 0.000 1.167 178 T HN 0.669 nan 8.240 nan 0.000 0.526 179 Q N -0.765 119.116 119.800 0.135 0.000 0.833 179 Q HA 0.149 4.489 4.340 -0.000 0.000 0.346 179 Q C 0.107 176.138 176.000 0.051 0.000 1.057 179 Q CA 2.023 57.882 55.803 0.092 0.000 0.455 179 Q CB -1.656 27.123 28.738 0.069 0.000 5.217 179 Q HN 1.506 nan 8.270 nan 0.000 0.410 180 G N -2.332 106.493 108.800 0.042 0.000 2.695 180 G HA2 0.504 4.464 3.960 -0.000 0.000 0.290 180 G HA3 0.504 4.464 3.960 -0.000 0.000 0.290 180 G C -0.514 174.397 174.900 0.018 0.000 1.410 180 G CA -0.273 44.828 45.100 0.002 0.000 0.844 180 G HN 0.511 nan 8.290 nan 0.000 0.478 181 F N 1.284 121.157 119.950 -0.129 0.000 2.147 181 F HA -0.105 4.422 4.527 -0.000 0.000 0.301 181 F C 2.370 178.116 175.800 -0.089 0.000 1.084 181 F CA 2.827 60.778 58.000 -0.082 0.000 1.268 181 F CB -0.129 38.814 39.000 -0.095 0.000 1.009 181 F HN 0.482 nan 8.300 nan 0.000 0.486 182 G N 0.018 108.800 108.800 -0.030 0.000 2.470 182 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 182 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 182 G C 1.449 176.452 174.900 0.172 0.000 1.121 182 G CA 0.959 45.913 45.100 -0.243 0.000 0.766 182 G HN 0.457 nan 8.290 nan 0.000 0.553 183 L N 0.762 122.067 121.223 0.135 0.000 2.667 183 L HA 0.244 4.583 4.340 -0.000 0.000 0.232 183 L C 1.357 178.239 176.870 0.020 0.000 1.138 183 L CA -0.407 54.535 54.840 0.170 0.000 0.921 183 L CB 0.306 42.469 42.059 0.172 0.000 1.180 183 L HN 0.124 nan 8.230 nan 0.000 0.487 184 S N 0.458 116.101 115.700 -0.096 0.000 2.558 184 S HA -0.039 4.431 4.470 -0.000 0.000 0.288 184 S C 1.062 175.533 174.600 -0.215 0.000 1.318 184 S CA -0.356 57.708 58.200 -0.226 0.000 1.056 184 S CB 0.803 63.757 63.200 -0.409 0.000 0.853 184 S HN 0.261 nan 8.310 nan 0.000 0.505 185 L N 5.847 126.850 121.223 -0.366 0.000 2.217 185 L HA 0.090 4.429 4.340 -0.000 0.000 0.211 185 L C 1.087 177.703 176.870 -0.423 0.000 1.107 185 L CA 1.848 56.458 54.840 -0.385 0.000 0.783 185 L CB -0.641 41.080 42.059 -0.564 0.000 0.919 185 L HN 0.849 nan 8.230 nan 0.000 0.442 186 Y N -2.188 117.876 120.300 -0.393 0.000 2.314 186 Y HA 0.090 4.639 4.550 -0.000 0.000 0.294 186 Y C 1.226 176.775 175.900 -0.585 0.000 1.139 186 Y CA 0.399 58.126 58.100 -0.621 0.000 1.162 186 Y CB -0.787 37.065 38.460 -1.013 0.000 1.121 186 Y HN 0.040 nan 8.280 nan 0.000 0.529 187 Y N 0.423 120.690 120.300 -0.054 0.000 2.683 187 Y HA 0.529 5.079 4.550 -0.000 0.000 0.297 187 Y C 1.043 176.855 175.900 -0.147 0.000 1.147 187 Y CA -0.959 57.071 58.100 -0.116 0.000 1.274 187 Y CB -0.292 37.970 38.460 -0.330 0.000 1.143 187 Y HN -0.044 nan 8.280 nan 0.000 0.527 188 G N -0.288 108.523 108.800 0.019 0.000 2.552 188 G HA2 0.345 4.304 3.960 -0.000 0.000 0.318 188 G HA3 0.345 4.304 3.960 -0.000 0.000 0.318 188 G C 0.078 175.131 174.900 0.254 0.000 1.240 188 G CA -0.736 44.439 45.100 0.125 0.000 1.002 188 G HN 0.165 nan 8.290 nan 0.000 0.493 189 T N -1.540 113.216 114.554 0.338 0.000 4.508 189 T HA 0.116 4.465 4.350 -0.000 0.000 0.232 189 T C 0.161 175.032 174.700 0.285 0.000 1.027 189 T CA -0.471 61.836 62.100 0.346 0.000 0.999 189 T CB -0.965 68.147 68.868 0.407 0.000 1.402 189 T HN 0.300 nan 8.240 nan 0.000 1.003 190 Y N 3.770 124.123 120.300 0.088 0.000 2.805 190 Y HA 0.141 4.691 4.550 -0.000 0.000 0.337 190 Y C -0.962 174.867 175.900 -0.119 0.000 1.252 190 Y CA -1.537 56.551 58.100 -0.020 0.000 1.515 190 Y CB 0.794 39.242 38.460 -0.021 0.000 1.305 190 Y HN 0.313 nan 8.280 nan 0.000 0.600 191 P HA -0.031 nan 4.420 nan 0.000 0.253 191 P C -0.889 176.033 177.300 -0.629 0.000 1.260 191 P CA 0.529 62.843 63.100 -1.309 0.000 0.800 191 P CB -0.086 30.837 31.700 -1.294 0.000 1.162 192 Y N 1.701 121.912 120.300 -0.148 0.000 2.724 192 Y HA 0.229 4.778 4.550 -0.000 0.000 0.354 192 Y C 1.290 177.201 175.900 0.019 0.000 1.270 192 Y CA -0.600 57.461 58.100 -0.065 0.000 1.902 192 Y CB -0.754 37.670 38.460 -0.059 0.000 1.981 192 Y HN -0.113 nan 8.280 nan 0.000 0.428 193 V N -3.330 116.651 119.914 0.111 0.000 3.165 193 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 193 V C 0.079 176.212 176.094 0.065 0.000 1.267 193 V CA -0.975 61.399 62.300 0.123 0.000 1.067 193 V CB 1.611 33.512 31.823 0.131 0.000 1.082 193 V HN 0.171 nan 8.190 nan 0.000 0.451 194 T N 0.160 114.736 114.554 0.037 0.000 2.801 194 T HA 0.284 4.634 4.350 -0.000 0.000 0.324 194 T C 1.142 175.826 174.700 -0.028 0.000 1.088 194 T CA 0.525 62.627 62.100 0.004 0.000 0.975 194 T CB 0.812 69.675 68.868 -0.008 0.000 1.316 194 T HN 1.739 nan 8.240 nan 0.000 0.533 195 S N -0.228 115.444 115.700 -0.046 0.000 2.614 195 S HA 0.301 4.771 4.470 -0.000 0.000 0.230 195 S C 0.086 174.615 174.600 -0.118 0.000 0.952 195 S CA -0.458 57.703 58.200 -0.064 0.000 0.949 195 S CB -0.653 62.518 63.200 -0.049 0.000 0.786 195 S HN 0.816 nan 8.310 nan 0.000 0.478 196 K N -0.921 119.376 120.400 -0.173 0.000 2.735 196 K HA 0.368 4.688 4.320 -0.000 0.000 0.295 196 K C -2.198 174.190 176.600 -0.354 0.000 1.052 196 K CA -0.932 55.195 56.287 -0.267 0.000 0.853 196 K CB -0.080 32.324 32.500 -0.160 0.000 1.535 196 K HN -0.087 nan 8.250 nan 0.000 0.383 197 D N 0.975 121.109 120.400 -0.444 0.000 2.350 197 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 197 D C 0.381 176.590 176.300 -0.153 0.000 1.119 197 D CA -0.402 53.378 54.000 -0.367 0.000 0.886 197 D CB 1.729 42.385 40.800 -0.241 0.000 1.195 197 D HN 0.498 nan 8.370 nan 0.000 0.437 198 V N 0.796 120.641 119.914 -0.115 0.000 3.085 198 V HA 0.259 4.379 4.120 -0.000 0.000 0.345 198 V C 0.731 176.822 176.094 -0.005 0.000 1.397 198 V CA -0.011 62.259 62.300 -0.049 0.000 1.165 198 V CB -0.666 31.133 31.823 -0.040 0.000 1.153 198 V HN 0.574 nan 8.190 nan 0.000 0.495 199 T N -2.359 112.208 114.554 0.022 0.000 2.766 199 T HA 0.628 4.978 4.350 -0.000 0.000 0.295 199 T C 1.578 176.308 174.700 0.050 0.000 1.024 199 T CA 0.343 62.489 62.100 0.077 0.000 1.018 199 T CB 1.642 70.593 68.868 0.138 0.000 1.002 199 T HN 0.651 nan 8.240 nan 0.000 0.532 200 A N 1.091 123.937 122.820 0.044 0.000 1.978 200 A HA -0.042 4.278 4.320 -0.000 0.000 0.220 200 A C 2.605 180.203 177.584 0.023 0.000 1.170 200 A CA 1.908 53.958 52.037 0.021 0.000 0.636 200 A CB -1.406 17.599 19.000 0.008 0.000 0.810 200 A HN 0.817 nan 8.150 nan 0.000 0.448 201 S N 0.039 115.762 115.700 0.038 0.000 2.368 201 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 201 S C 2.303 176.924 174.600 0.035 0.000 1.029 201 S CA 1.437 59.659 58.200 0.037 0.000 0.988 201 S CB -0.288 62.943 63.200 0.052 0.000 0.838 201 S HN 0.658 nan 8.310 nan 0.000 0.462 202 S N 1.342 117.069 115.700 0.046 0.000 2.356 202 S HA -0.066 4.404 4.470 -0.000 0.000 0.223 202 S C 2.072 176.679 174.600 0.012 0.000 1.032 202 S CA 1.126 59.347 58.200 0.034 0.000 1.005 202 S CB -0.484 62.734 63.200 0.030 0.000 0.867 202 S HN 0.332 nan 8.310 nan 0.000 0.449 203 V N 2.243 122.162 119.914 0.009 0.000 2.392 203 V HA -0.243 3.876 4.120 -0.000 0.000 0.249 203 V C 2.618 178.710 176.094 -0.002 0.000 1.059 203 V CA 1.710 64.010 62.300 0.001 0.000 1.051 203 V CB -1.285 30.540 31.823 0.003 0.000 0.658 203 V HN 0.550 nan 8.190 nan 0.000 0.455 204 A N -0.094 122.727 122.820 0.002 0.000 1.930 204 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 204 A C 2.385 179.966 177.584 -0.005 0.000 1.175 204 A CA 1.890 53.926 52.037 -0.002 0.000 0.627 204 A CB -0.614 18.387 19.000 0.001 0.000 0.815 204 A HN 0.577 nan 8.150 nan 0.000 0.443 205 A N -0.183 122.635 122.820 -0.002 0.000 1.968 205 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 205 A C 1.675 179.248 177.584 -0.018 0.000 1.169 205 A CA 1.475 53.508 52.037 -0.007 0.000 0.638 205 A CB -0.387 18.614 19.000 0.002 0.000 0.812 205 A HN 0.475 nan 8.150 nan 0.000 0.446 206 D N -0.003 120.386 120.400 -0.018 0.000 2.178 206 D HA -0.117 4.523 4.640 -0.000 0.000 0.202 206 D C 1.981 178.258 176.300 -0.037 0.000 0.974 206 D CA 1.940 55.922 54.000 -0.030 0.000 0.841 206 D CB -0.142 40.642 40.800 -0.026 0.000 0.953 206 D HN 0.500 nan 8.370 nan 0.000 0.478 207 V N -3.096 116.801 119.914 -0.029 0.000 3.590 207 V HA 0.429 4.549 4.120 -0.000 0.000 0.265 207 V C 1.160 177.235 176.094 -0.030 0.000 1.239 207 V CA 0.519 62.801 62.300 -0.030 0.000 1.117 207 V CB -0.048 31.763 31.823 -0.020 0.000 0.818 207 V HN 0.162 nan 8.190 nan 0.000 0.451 208 G N 0.875 109.659 108.800 -0.027 0.000 2.452 208 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.275 208 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.275 208 G C -0.565 174.326 174.900 -0.015 0.000 1.131 208 G CA 0.337 45.423 45.100 -0.025 0.000 1.031 208 G HN 0.924 nan 8.290 nan 0.000 0.511 209 I N 0.579 121.143 120.570 -0.011 0.000 2.619 209 I HA 0.701 4.871 4.170 -0.000 0.000 0.292 209 I C 0.731 176.845 176.117 -0.005 0.000 1.100 209 I CA -0.621 60.675 61.300 -0.007 0.000 1.043 209 I CB 1.577 39.573 38.000 -0.007 0.000 1.239 209 I HN 0.387 nan 8.210 nan 0.000 0.420 210 G N 6.582 115.380 108.800 -0.004 0.000 2.544 210 G HA2 0.252 4.212 3.960 -0.000 0.000 0.242 210 G HA3 0.252 4.212 3.960 -0.000 0.000 0.242 210 G C -1.705 173.194 174.900 -0.002 0.000 1.247 210 G CA -0.814 44.285 45.100 -0.003 0.000 0.840 210 G HN 0.580 nan 8.290 nan 0.000 0.578 211 P HA -0.119 nan 4.420 nan 0.000 0.220 211 P C 1.696 178.994 177.300 -0.003 0.000 1.148 211 P CA 1.761 64.860 63.100 -0.001 0.000 0.803 211 P CB 0.036 31.736 31.700 0.000 0.000 0.782 212 T N -3.637 110.915 114.554 -0.004 0.000 3.118 212 T HA 0.087 4.437 4.350 -0.000 0.000 0.260 212 T C 1.708 176.405 174.700 -0.004 0.000 1.139 212 T CA 0.227 62.325 62.100 -0.004 0.000 1.085 212 T CB -0.428 68.438 68.868 -0.004 0.000 0.934 212 T HN -0.015 nan 8.240 nan 0.000 0.518 213 R N 0.845 121.343 120.500 -0.004 0.000 2.300 213 R HA 0.281 4.621 4.340 -0.000 0.000 0.199 213 R C 0.074 176.371 176.300 -0.005 0.000 0.920 213 R CA 0.041 56.138 56.100 -0.004 0.000 1.046 213 R CB -0.039 30.259 30.300 -0.004 0.000 0.984 213 R HN 0.352 nan 8.270 nan 0.000 0.493 214 V N 2.493 122.404 119.914 -0.006 0.000 2.406 214 V HA 0.059 4.179 4.120 -0.000 0.000 0.272 214 V C 0.784 176.873 176.094 -0.008 0.000 1.043 214 V CA -0.032 62.264 62.300 -0.007 0.000 0.915 214 V CB 1.663 33.483 31.823 -0.006 0.000 0.988 214 V HN 0.084 nan 8.190 nan 0.000 0.466 215 D N 2.617 123.012 120.400 -0.010 0.000 2.414 215 D HA 0.112 4.752 4.640 -0.000 0.000 0.237 215 D C 0.464 176.756 176.300 -0.013 0.000 0.975 215 D CA 0.657 54.651 54.000 -0.011 0.000 0.917 215 D CB 0.839 41.633 40.800 -0.010 0.000 1.061 215 D HN 0.626 nan 8.370 nan 0.000 0.480 216 E N 0.455 120.647 120.200 -0.014 0.000 2.212 216 E HA 0.524 4.874 4.350 -0.000 0.000 0.268 216 E C -1.074 175.516 176.600 -0.018 0.000 0.902 216 E CA -0.604 55.786 56.400 -0.016 0.000 0.779 216 E CB 3.396 33.086 29.700 -0.017 0.000 1.172 216 E HN -0.243 nan 8.360 nan 0.000 0.409 217 V N 4.051 123.953 119.914 -0.020 0.000 2.419 217 V HA 0.338 4.457 4.120 -0.000 0.000 0.287 217 V C -0.539 175.536 176.094 -0.031 0.000 1.017 217 V CA -0.531 61.755 62.300 -0.024 0.000 0.844 217 V CB 0.996 32.806 31.823 -0.022 0.000 1.011 217 V HN 0.589 nan 8.190 nan 0.000 0.429 218 I N 5.135 125.682 120.570 -0.039 0.000 2.312 218 I HA 0.397 4.567 4.170 -0.000 0.000 0.290 218 I C -0.327 175.735 176.117 -0.092 0.000 1.008 218 I CA -0.725 60.545 61.300 -0.050 0.000 1.226 218 I CB 1.800 39.776 38.000 -0.040 0.000 1.371 218 I HN 0.263 nan 8.210 nan 0.000 0.468 219 V N 7.431 127.273 119.914 -0.121 0.000 2.348 219 V HA 0.183 4.303 4.120 -0.000 0.000 0.270 219 V C 0.380 176.228 176.094 -0.410 0.000 1.037 219 V CA -0.712 61.426 62.300 -0.270 0.000 0.872 219 V CB 1.349 33.015 31.823 -0.263 0.000 1.002 219 V HN 0.548 nan 8.190 nan 0.000 0.464 220 V N 2.965 122.617 119.914 -0.436 0.000 2.834 220 V HA 0.713 4.832 4.120 -0.000 0.000 0.301 220 V C -0.686 175.041 176.094 -0.612 0.000 1.066 220 V CA -0.137 61.951 62.300 -0.354 0.000 1.052 220 V CB 1.035 32.737 31.823 -0.201 0.000 1.021 220 V HN 0.513 nan 8.190 nan 0.000 0.480 221 F N 1.834 121.799 119.950 0.024 0.000 2.631 221 F HA 0.716 5.243 4.527 -0.000 0.000 0.308 221 F C -0.138 175.729 175.800 0.110 0.000 1.097 221 F CA -0.937 57.119 58.000 0.092 0.000 0.952 221 F CB 2.354 41.460 39.000 0.178 0.000 1.307 221 F HN 0.757 nan 8.300 nan 0.000 0.450 222 K N -0.278 120.361 120.400 0.398 0.000 2.378 222 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 222 K C 0.119 176.889 176.600 0.283 0.000 0.931 222 K CA -0.672 55.774 56.287 0.265 0.000 0.794 222 K CB 1.978 34.608 32.500 0.216 0.000 1.181 222 K HN 0.466 nan 8.250 nan 0.000 0.425 223 S N 1.170 116.933 115.700 0.105 0.000 2.414 223 S HA -0.197 4.272 4.470 -0.000 0.000 0.241 223 S C -0.006 174.397 174.600 -0.328 0.000 1.079 223 S CA 1.572 59.657 58.200 -0.190 0.000 1.087 223 S CB -0.518 62.477 63.200 -0.342 0.000 0.927 223 S HN 0.539 nan 8.310 nan 0.000 0.456 224 F N 1.126 121.206 119.950 0.218 0.000 2.500 224 F HA 0.452 4.979 4.527 -0.000 0.000 0.349 224 F C -2.716 173.243 175.800 0.265 0.000 1.127 224 F CA -2.770 55.342 58.000 0.186 0.000 0.998 224 F CB 1.213 40.202 39.000 -0.018 0.000 1.237 224 F HN -0.173 nan 8.300 nan 0.000 0.439 225 P HA 0.160 nan 4.420 nan 0.000 0.268 225 P C -0.277 177.397 177.300 0.624 0.000 1.208 225 P CA 0.071 63.491 63.100 0.534 0.000 0.777 225 P CB 0.716 32.763 31.700 0.578 0.000 0.875 226 T N 0.228 115.075 114.554 0.487 0.000 2.906 226 T HA 0.702 5.052 4.350 -0.000 0.000 0.295 226 T C -0.613 174.241 174.700 0.256 0.000 1.075 226 T CA -1.002 61.346 62.100 0.413 0.000 1.005 226 T CB 1.726 70.743 68.868 0.249 0.000 1.136 226 T HN 0.105 nan 8.240 nan 0.000 0.498 227 R N 0.450 121.070 120.500 0.201 0.000 2.795 227 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 227 R C -1.603 174.691 176.300 -0.009 0.000 0.981 227 R CA -0.883 55.181 56.100 -0.060 0.000 0.917 227 R CB 2.444 32.620 30.300 -0.207 0.000 1.202 227 R HN 0.630 nan 8.270 nan 0.000 0.469 228 V N 2.017 121.899 119.914 -0.053 0.000 2.340 228 V HA 0.555 4.675 4.120 -0.000 0.000 0.277 228 V C 0.482 176.544 176.094 -0.053 0.000 1.017 228 V CA 0.041 62.326 62.300 -0.025 0.000 0.820 228 V CB 0.855 32.687 31.823 0.016 0.000 1.028 228 V HN 1.052 nan 8.190 nan 0.000 0.436 229 G N 3.921 112.681 108.800 -0.067 0.000 2.627 229 G HA2 0.287 4.247 3.960 -0.000 0.000 0.214 229 G HA3 0.287 4.247 3.960 -0.000 0.000 0.214 229 G C 0.136 174.940 174.900 -0.159 0.000 1.331 229 G CA -0.074 44.977 45.100 -0.081 0.000 0.891 229 G HN 1.580 nan 8.290 nan 0.000 0.539 230 A N -0.750 121.955 122.820 -0.192 0.000 2.475 230 A HA 0.812 5.132 4.320 -0.000 0.000 0.239 230 A C 1.428 178.587 177.584 -0.708 0.000 1.087 230 A CA 1.953 53.753 52.037 -0.395 0.000 0.779 230 A CB -0.003 18.787 19.000 -0.350 0.000 1.036 230 A HN 2.912 nan 8.150 nan 0.000 0.506 231 G N 0.323 108.532 108.800 -0.985 0.000 2.307 231 G HA2 0.370 4.330 3.960 -0.000 0.000 0.348 231 G HA3 0.370 4.330 3.960 -0.000 0.000 0.348 231 G C -3.276 171.353 174.900 -0.452 0.000 1.603 231 G CA -0.389 44.162 45.100 -0.916 0.000 0.961 231 G HN 0.804 nan 8.290 nan 0.000 0.686 232 P HA 0.421 nan 4.420 nan 0.000 0.271 232 P C -1.225 176.015 177.300 -0.099 0.000 1.233 232 P CA -0.078 62.986 63.100 -0.060 0.000 0.764 232 P CB 0.696 32.448 31.700 0.086 0.000 0.825 233 F N 7.641 127.486 119.950 -0.174 0.000 2.564 233 F HA 0.302 4.829 4.527 -0.000 0.000 0.368 233 F C -1.458 174.346 175.800 0.007 0.000 1.127 233 F CA -3.084 54.814 58.000 -0.171 0.000 1.170 233 F CB 1.195 40.049 39.000 -0.243 0.000 1.397 233 F HN 0.194 nan 8.300 nan 0.000 0.493 234 P HA -0.139 nan 4.420 nan 0.000 0.217 234 P C 1.054 178.524 177.300 0.284 0.000 1.150 234 P CA 1.591 64.867 63.100 0.293 0.000 0.832 234 P CB -0.018 31.842 31.700 0.266 0.000 0.787 235 T N -3.609 111.203 114.554 0.430 0.000 3.163 235 T HA 0.114 4.464 4.350 -0.000 0.000 0.252 235 T C 0.629 175.385 174.700 0.094 0.000 1.056 235 T CA -0.495 61.809 62.100 0.340 0.000 0.947 235 T CB -0.522 68.633 68.868 0.478 0.000 1.016 235 T HN 0.175 nan 8.240 nan 0.000 0.554 236 E N 2.108 122.134 120.200 -0.290 0.000 2.442 236 E HA 0.207 4.557 4.350 -0.000 0.000 0.262 236 E C 0.120 176.562 176.600 -0.263 0.000 1.004 236 E CA -0.260 55.655 56.400 -0.809 0.000 0.928 236 E CB 0.362 29.588 29.700 -0.791 0.000 0.937 236 E HN 0.659 nan 8.360 nan 0.000 0.446 237 M N 2.774 122.230 119.600 -0.240 0.000 2.528 237 M HA 0.587 5.067 4.480 -0.000 0.000 0.321 237 M C -2.524 173.713 176.300 -0.106 0.000 1.153 237 M CA -2.420 52.850 55.300 -0.050 0.000 0.951 237 M CB 1.696 34.323 32.600 0.044 0.000 1.705 237 M HN 0.120 nan 8.290 nan 0.000 0.451 238 P HA 0.034 nan 4.420 nan 0.000 0.262 238 P C 0.741 177.990 177.300 -0.086 0.000 1.182 238 P CA 0.061 63.124 63.100 -0.063 0.000 0.761 238 P CB 0.441 32.123 31.700 -0.031 0.000 0.795 239 M N 1.474 121.016 119.600 -0.096 0.000 2.337 239 M HA -0.207 4.273 4.480 -0.000 0.000 0.261 239 M C 0.830 177.077 176.300 -0.088 0.000 1.067 239 M CA 1.862 57.099 55.300 -0.105 0.000 1.074 239 M CB -0.834 31.708 32.600 -0.095 0.000 1.395 239 M HN 0.115 nan 8.290 nan 0.000 0.431 240 E N 1.375 121.535 120.200 -0.066 0.000 2.106 240 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 240 E C 1.973 178.537 176.600 -0.059 0.000 0.984 240 E CA 1.651 58.020 56.400 -0.052 0.000 0.806 240 E CB -0.301 29.378 29.700 -0.035 0.000 0.750 240 E HN 0.765 nan 8.360 nan 0.000 0.458 241 E N 0.218 120.381 120.200 -0.061 0.000 2.107 241 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 241 E C 1.909 178.426 176.600 -0.138 0.000 0.982 241 E CA 0.798 57.160 56.400 -0.064 0.000 0.809 241 E CB -0.080 29.613 29.700 -0.012 0.000 0.756 241 E HN 0.234 nan 8.360 nan 0.000 0.459 242 A N 1.220 123.934 122.820 -0.176 0.000 2.019 242 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 242 A C 1.696 179.167 177.584 -0.188 0.000 1.164 242 A CA 1.677 53.567 52.037 -0.245 0.000 0.644 242 A CB -0.318 18.546 19.000 -0.225 0.000 0.805 242 A HN 0.298 nan 8.150 nan 0.000 0.449 243 D N -0.539 119.786 120.400 -0.127 0.000 2.162 243 D HA -0.074 4.566 4.640 -0.000 0.000 0.203 243 D C 2.222 178.472 176.300 -0.084 0.000 0.967 243 D CA 0.813 54.760 54.000 -0.088 0.000 0.840 243 D CB -0.243 40.522 40.800 -0.059 0.000 0.972 243 D HN 0.460 nan 8.370 nan 0.000 0.482 244 R N 0.527 120.975 120.500 -0.087 0.000 2.066 244 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 244 R C 2.531 178.773 176.300 -0.097 0.000 1.131 244 R CA 0.644 56.700 56.100 -0.073 0.000 0.955 244 R CB -0.474 29.792 30.300 -0.056 0.000 0.851 244 R HN 0.205 nan 8.270 nan 0.000 0.432 245 L N 0.116 121.247 121.223 -0.153 0.000 2.376 245 L HA 0.063 4.403 4.340 -0.000 0.000 0.219 245 L C 0.928 177.691 176.870 -0.179 0.000 1.133 245 L CA 0.652 55.372 54.840 -0.201 0.000 0.816 245 L CB -0.440 41.393 42.059 -0.377 0.000 0.933 245 L HN 0.499 nan 8.230 nan 0.000 0.449 246 G N 0.832 109.541 108.800 -0.151 0.000 2.326 246 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.286 246 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.286 246 G C -0.033 174.798 174.900 -0.115 0.000 1.096 246 G CA -0.235 44.804 45.100 -0.101 0.000 1.003 246 G HN 0.163 nan 8.290 nan 0.000 0.503 247 L N -0.077 121.040 121.223 -0.177 0.000 2.965 247 L HA 0.311 4.651 4.340 -0.000 0.000 0.254 247 L C 1.141 177.943 176.870 -0.113 0.000 1.220 247 L CA -0.419 54.315 54.840 -0.178 0.000 1.023 247 L CB 0.966 42.797 42.059 -0.379 0.000 1.355 247 L HN 0.199 nan 8.230 nan 0.000 0.545 248 V N 0.784 120.651 119.914 -0.079 0.000 2.446 248 V HA 0.115 4.235 4.120 -0.000 0.000 0.276 248 V C 0.492 176.567 176.094 -0.031 0.000 1.030 248 V CA -0.182 62.063 62.300 -0.090 0.000 1.033 248 V CB 0.242 32.039 31.823 -0.043 0.000 0.993 248 V HN 0.344 nan 8.190 nan 0.000 0.477 249 E N 3.856 123.984 120.200 -0.119 0.000 2.227 249 E HA 0.594 4.943 4.350 -0.000 0.000 0.268 249 E C -1.691 174.811 176.600 -0.164 0.000 0.907 249 E CA -0.755 55.645 56.400 0.001 0.000 0.786 249 E CB 2.344 32.069 29.700 0.043 0.000 1.191 249 E HN 0.597 nan 8.360 nan 0.000 0.411 250 Y N -0.323 119.997 120.300 0.033 0.000 2.409 250 Y HA 0.388 4.938 4.550 -0.000 0.000 0.343 250 Y C 0.798 176.724 175.900 0.043 0.000 0.973 250 Y CA -0.996 57.123 58.100 0.032 0.000 1.064 250 Y CB 1.833 40.308 38.460 0.024 0.000 1.207 250 Y HN 0.647 nan 8.280 nan 0.000 0.452 251 G N 0.454 109.351 108.800 0.161 0.000 2.321 251 G HA2 0.169 4.128 3.960 -0.000 0.000 0.237 251 G HA3 0.169 4.128 3.960 -0.000 0.000 0.237 251 G C 0.934 175.912 174.900 0.130 0.000 1.282 251 G CA 0.146 45.321 45.100 0.124 0.000 0.886 251 G HN 0.846 nan 8.290 nan 0.000 0.528 252 T N -0.596 114.027 114.554 0.115 0.000 3.072 252 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 252 T C 1.661 176.414 174.700 0.089 0.000 1.127 252 T CA 1.184 63.346 62.100 0.103 0.000 1.107 252 T CB 0.247 69.180 68.868 0.108 0.000 0.910 252 T HN 0.480 nan 8.240 nan 0.000 0.513 253 V N 1.096 121.061 119.914 0.086 0.000 3.473 253 V HA 0.188 4.308 4.120 -0.000 0.000 0.253 253 V C 2.161 178.296 176.094 0.068 0.000 1.340 253 V CA 1.210 63.554 62.300 0.074 0.000 1.103 253 V CB 0.686 32.550 31.823 0.068 0.000 0.881 253 V HN 0.719 nan 8.190 nan 0.000 0.451 254 T N -4.005 110.594 114.554 0.074 0.000 2.969 254 T HA 0.312 4.661 4.350 -0.000 0.000 0.250 254 T C 1.700 176.451 174.700 0.085 0.000 1.021 254 T CA 1.079 63.220 62.100 0.068 0.000 1.003 254 T CB 0.686 69.590 68.868 0.059 0.000 1.040 254 T HN 1.385 nan 8.240 nan 0.000 0.492 255 G N 2.229 111.099 108.800 0.116 0.000 2.168 255 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.263 255 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.263 255 G C 0.240 175.271 174.900 0.218 0.000 0.977 255 G CA -0.080 45.126 45.100 0.177 0.000 0.659 255 G HN 0.606 nan 8.290 nan 0.000 0.533 256 R N 0.243 120.813 120.500 0.116 0.000 2.590 256 R HA 0.225 4.564 4.340 -0.000 0.000 0.274 256 R C 0.887 177.159 176.300 -0.048 0.000 1.061 256 R CA -0.439 55.689 56.100 0.048 0.000 1.081 256 R CB 0.419 30.734 30.300 0.025 0.000 0.984 256 R HN 0.458 nan 8.270 nan 0.000 0.448 257 R N 3.001 123.408 120.500 -0.156 0.000 2.242 257 R HA 0.077 4.417 4.340 -0.000 0.000 0.334 257 R C -0.496 175.690 176.300 -0.190 0.000 1.071 257 R CA -0.434 55.453 56.100 -0.356 0.000 0.922 257 R CB 0.338 30.410 30.300 -0.379 0.000 1.023 257 R HN 0.280 nan 8.270 nan 0.000 0.458 258 R N 2.624 123.031 120.500 -0.155 0.000 2.594 258 R HA 0.150 4.490 4.340 -0.000 0.000 0.272 258 R C 0.034 176.304 176.300 -0.050 0.000 1.074 258 R CA -0.037 56.030 56.100 -0.055 0.000 1.105 258 R CB 0.464 30.768 30.300 0.006 0.000 1.008 258 R HN 0.541 nan 8.270 nan 0.000 0.472 259 R N 0.851 121.357 120.500 0.010 0.000 2.441 259 R HA 0.335 4.674 4.340 -0.000 0.000 0.284 259 R C -0.447 175.889 176.300 0.061 0.000 1.070 259 R CA -0.463 55.637 56.100 -0.000 0.000 1.047 259 R CB 0.783 31.105 30.300 0.036 0.000 1.016 259 R HN 0.220 nan 8.270 nan 0.000 0.477 260 V N 0.823 120.673 119.914 -0.107 0.000 2.919 260 V HA 0.811 4.931 4.120 -0.000 0.000 0.316 260 V C 0.462 176.348 176.094 -0.347 0.000 1.077 260 V CA -0.662 61.576 62.300 -0.103 0.000 0.977 260 V CB 2.096 33.812 31.823 -0.178 0.000 1.039 260 V HN 0.998 nan 8.190 nan 0.000 0.441 261 G N 0.304 109.019 108.800 -0.142 0.000 2.698 261 G HA2 0.525 4.485 3.960 -0.000 0.000 0.293 261 G HA3 0.525 4.485 3.960 -0.000 0.000 0.293 261 G C -1.993 173.092 174.900 0.307 0.000 1.437 261 G CA -0.769 44.251 45.100 -0.133 0.000 0.852 261 G HN 0.507 nan 8.290 nan 0.000 0.499 262 W N -0.090 121.423 121.300 0.355 0.000 2.126 262 W HA 0.523 5.183 4.660 -0.000 0.000 0.346 262 W C 0.695 177.487 176.519 0.455 0.000 1.279 262 W CA -0.192 57.453 57.345 0.501 0.000 1.259 262 W CB 0.401 30.100 29.460 0.398 0.000 1.133 262 W HN 0.376 nan 8.180 nan 0.000 0.592 263 F N 2.789 123.009 119.950 0.451 0.000 2.642 263 F HA -0.115 4.412 4.527 -0.000 0.000 0.371 263 F C 0.814 176.751 175.800 0.228 0.000 1.120 263 F CA 0.631 58.750 58.000 0.198 0.000 1.331 263 F CB 0.304 39.316 39.000 0.020 0.000 1.044 263 F HN 0.156 nan 8.300 nan 0.000 0.594 264 D N 6.249 126.353 120.400 -0.494 0.000 2.458 264 D HA 0.070 4.710 4.640 -0.000 0.000 0.258 264 D C 0.774 176.769 176.300 -0.508 0.000 1.134 264 D CA -0.233 53.638 54.000 -0.214 0.000 0.915 264 D CB 0.026 40.788 40.800 -0.063 0.000 1.028 264 D HN 0.375 nan 8.370 nan 0.000 0.508 265 F N 1.092 120.886 119.950 -0.260 0.000 2.161 265 F HA -0.137 4.390 4.527 -0.000 0.000 0.300 265 F C 2.417 178.105 175.800 -0.186 0.000 1.089 265 F CA 0.667 58.554 58.000 -0.188 0.000 1.282 265 F CB -0.194 38.822 39.000 0.027 0.000 1.010 265 F HN 0.338 nan 8.300 nan 0.000 0.485 266 E N 0.758 121.006 120.200 0.080 0.000 2.023 266 E HA -0.269 4.081 4.350 -0.000 0.000 0.196 266 E C 2.293 178.860 176.600 -0.054 0.000 1.003 266 E CA 1.594 58.004 56.400 0.016 0.000 0.809 266 E CB -0.578 29.138 29.700 0.027 0.000 0.755 266 E HN 0.447 nan 8.360 nan 0.000 0.449 267 M N -0.068 119.468 119.600 -0.108 0.000 2.117 267 M HA -0.167 4.313 4.480 -0.000 0.000 0.262 267 M C 2.174 178.333 176.300 -0.235 0.000 1.065 267 M CA 1.966 57.177 55.300 -0.148 0.000 1.114 267 M CB -0.160 32.322 32.600 -0.198 0.000 1.361 267 M HN 0.121 nan 8.290 nan 0.000 0.408 268 A N 0.690 123.267 122.820 -0.404 0.000 1.948 268 A HA -0.249 4.070 4.320 -0.000 0.000 0.220 268 A C 2.231 179.651 177.584 -0.275 0.000 1.177 268 A CA 2.095 53.778 52.037 -0.589 0.000 0.636 268 A CB -0.888 17.433 19.000 -1.131 0.000 0.815 268 A HN 0.664 nan 8.150 nan 0.000 0.449 269 R N -2.321 118.076 120.500 -0.172 0.000 2.066 269 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 269 R C 2.097 178.357 176.300 -0.066 0.000 1.131 269 R CA 1.772 57.828 56.100 -0.074 0.000 0.955 269 R CB -0.478 29.813 30.300 -0.016 0.000 0.851 269 R HN 0.568 nan 8.270 nan 0.000 0.432 270 Y N 1.454 121.619 120.300 -0.226 0.000 2.114 270 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 270 Y C 2.649 178.236 175.900 -0.522 0.000 1.143 270 Y CA 1.993 59.918 58.100 -0.291 0.000 1.135 270 Y CB -0.512 37.793 38.460 -0.259 0.000 0.980 270 Y HN 0.233 nan 8.280 nan 0.000 0.499 271 S N -0.122 115.129 115.700 -0.748 0.000 2.419 271 S HA -0.170 4.300 4.470 -0.000 0.000 0.233 271 S C 2.081 176.379 174.600 -0.503 0.000 1.016 271 S CA 0.947 58.403 58.200 -1.240 0.000 0.974 271 S CB -0.895 61.815 63.200 -0.817 0.000 0.786 271 S HN 0.465 nan 8.310 nan 0.000 0.492 272 A N 1.430 124.117 122.820 -0.221 0.000 2.072 272 A HA 0.237 4.557 4.320 -0.000 0.000 0.216 272 A C 2.240 179.747 177.584 -0.128 0.000 1.156 272 A CA 0.720 52.711 52.037 -0.075 0.000 0.701 272 A CB -0.456 18.576 19.000 0.053 0.000 0.816 272 A HN 0.528 nan 8.150 nan 0.000 0.458 273 R N -0.060 120.315 120.500 -0.209 0.000 2.055 273 R HA 0.054 4.394 4.340 -0.000 0.000 0.226 273 R C 1.813 177.987 176.300 -0.209 0.000 1.135 273 R CA 1.409 57.398 56.100 -0.185 0.000 0.959 273 R CB -0.315 29.873 30.300 -0.187 0.000 0.854 273 R HN 0.492 nan 8.270 nan 0.000 0.431 274 I N 1.473 121.845 120.570 -0.331 0.000 2.361 274 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 274 I C 1.492 177.556 176.117 -0.088 0.000 1.133 274 I CA 1.023 62.176 61.300 -0.246 0.000 1.413 274 I CB -0.376 37.450 38.000 -0.289 0.000 1.073 274 I HN 0.252 nan 8.210 nan 0.000 0.424 275 N N 1.070 119.735 118.700 -0.059 0.000 2.515 275 N HA -0.034 4.706 4.740 -0.000 0.000 0.185 275 N C 1.288 176.781 175.510 -0.029 0.000 1.109 275 N CA 1.032 54.079 53.050 -0.006 0.000 0.903 275 N CB 0.185 38.672 38.487 0.000 0.000 0.969 275 N HN 0.474 nan 8.380 nan 0.000 0.450 276 G N 1.020 109.788 108.800 -0.053 0.000 2.273 276 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 276 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 276 G C 0.272 175.152 174.900 -0.033 0.000 1.047 276 G CA 0.360 45.435 45.100 -0.042 0.000 0.869 276 G HN 0.562 nan 8.290 nan 0.000 0.502 277 A N -0.006 122.793 122.820 -0.035 0.000 2.566 277 A HA 0.525 4.844 4.320 -0.000 0.000 0.245 277 A C 1.610 179.183 177.584 -0.018 0.000 1.056 277 A CA 1.574 53.597 52.037 -0.024 0.000 0.757 277 A CB 0.145 19.139 19.000 -0.010 0.000 0.979 277 A HN 1.694 nan 8.150 nan 0.000 0.508 278 T N 0.259 114.803 114.554 -0.018 0.000 3.023 278 T HA 0.464 4.813 4.350 -0.000 0.000 0.253 278 T C 0.289 174.980 174.700 -0.014 0.000 1.038 278 T CA 0.469 62.559 62.100 -0.017 0.000 0.962 278 T CB -0.191 68.666 68.868 -0.018 0.000 1.018 278 T HN 0.746 nan 8.240 nan 0.000 0.521 279 M N 0.972 120.565 119.600 -0.011 0.000 2.471 279 M HA 0.525 5.005 4.480 -0.000 0.000 0.284 279 M C -2.424 173.880 176.300 0.007 0.000 1.203 279 M CA -0.943 54.353 55.300 -0.007 0.000 0.915 279 M CB 2.160 34.752 32.600 -0.013 0.000 1.734 279 M HN 0.040 nan 8.290 nan 0.000 0.485 280 L N 2.609 123.845 121.223 0.022 0.000 2.354 280 L HA 0.945 5.284 4.340 -0.000 0.000 0.269 280 L C -0.665 176.232 176.870 0.044 0.000 1.005 280 L CA -0.877 54.002 54.840 0.064 0.000 0.819 280 L CB 2.085 44.212 42.059 0.114 0.000 1.311 280 L HN 0.829 nan 8.230 nan 0.000 0.423 281 A N 2.699 125.550 122.820 0.051 0.000 2.343 281 A HA 0.770 5.090 4.320 -0.000 0.000 0.308 281 A C -0.953 176.671 177.584 0.066 0.000 1.092 281 A CA -0.471 51.580 52.037 0.025 0.000 0.751 281 A CB 1.547 20.538 19.000 -0.015 0.000 1.203 281 A HN 0.366 nan 8.150 nan 0.000 0.452 282 V N 2.508 122.446 119.914 0.040 0.000 2.459 282 V HA 0.740 4.860 4.120 -0.000 0.000 0.295 282 V C 0.507 176.619 176.094 0.029 0.000 1.029 282 V CA -0.044 62.285 62.300 0.049 0.000 0.874 282 V CB 1.694 33.504 31.823 -0.023 0.000 0.985 282 V HN 1.110 nan 8.190 nan 0.000 0.438 283 T N 1.065 115.653 114.554 0.057 0.000 2.930 283 T HA 0.674 5.024 4.350 -0.000 0.000 0.290 283 T C 0.079 174.820 174.700 0.067 0.000 1.052 283 T CA -0.776 61.350 62.100 0.044 0.000 1.017 283 T CB 1.466 70.360 68.868 0.044 0.000 1.137 283 T HN 0.605 nan 8.240 nan 0.000 0.511 284 M N 0.274 119.915 119.600 0.067 0.000 2.302 284 M HA -0.155 4.325 4.480 -0.000 0.000 0.200 284 M C 0.541 176.897 176.300 0.092 0.000 0.366 284 M CA 0.008 55.368 55.300 0.099 0.000 0.440 284 M CB -1.360 31.322 32.600 0.136 0.000 1.475 284 M HN 0.655 nan 8.290 nan 0.000 0.905 285 L N 1.559 122.814 121.223 0.053 0.000 2.275 285 L HA -0.110 4.230 4.340 -0.000 0.000 0.215 285 L C 2.252 179.176 176.870 0.090 0.000 1.119 285 L CA 2.582 57.444 54.840 0.036 0.000 0.790 285 L CB -0.345 41.715 42.059 0.000 0.000 0.919 285 L HN 0.551 nan 8.230 nan 0.000 0.443 286 D N -1.307 119.158 120.400 0.108 0.000 2.264 286 D HA -0.239 4.401 4.640 -0.000 0.000 0.208 286 D C 1.644 178.046 176.300 0.170 0.000 0.966 286 D CA 0.770 54.869 54.000 0.165 0.000 0.864 286 D CB -0.040 40.919 40.800 0.266 0.000 0.933 286 D HN 0.218 nan 8.370 nan 0.000 0.499 287 K N -0.432 120.075 120.400 0.178 0.000 2.296 287 K HA -0.031 4.288 4.320 -0.000 0.000 0.200 287 K C 1.641 178.398 176.600 0.261 0.000 1.048 287 K CA 0.342 56.747 56.287 0.197 0.000 0.966 287 K CB -0.538 32.108 32.500 0.243 0.000 0.754 287 K HN 0.266 nan 8.250 nan 0.000 0.466 288 Y N 0.056 120.390 120.300 0.056 0.000 2.397 288 Y HA 0.064 4.613 4.550 -0.000 0.000 0.292 288 Y C -0.390 175.496 175.900 -0.024 0.000 1.115 288 Y CA 0.589 58.651 58.100 -0.063 0.000 1.208 288 Y CB 0.712 38.889 38.460 -0.472 0.000 1.046 288 Y HN -0.132 nan 8.280 nan 0.000 0.552 289 D N -0.513 120.003 120.400 0.194 0.000 2.613 289 D HA 0.177 4.817 4.640 -0.000 0.000 0.230 289 D C -0.062 176.300 176.300 0.103 0.000 1.365 289 D CA -0.299 53.778 54.000 0.129 0.000 0.976 289 D CB 1.330 42.251 40.800 0.201 0.000 1.415 289 D HN 0.083 nan 8.370 nan 0.000 0.589 290 K N 1.431 121.871 120.400 0.066 0.000 2.211 290 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 290 K C 0.949 177.594 176.600 0.076 0.000 1.047 290 K CA 1.032 57.356 56.287 0.062 0.000 0.935 290 K CB 0.304 32.810 32.500 0.010 0.000 0.728 290 K HN 0.500 nan 8.250 nan 0.000 0.452 291 E N 0.036 120.272 120.200 0.059 0.000 2.516 291 E HA -0.066 4.283 4.350 -0.000 0.000 0.199 291 E C 1.150 177.782 176.600 0.054 0.000 1.069 291 E CA 0.316 56.746 56.400 0.050 0.000 0.876 291 E CB 0.184 29.904 29.700 0.033 0.000 0.843 291 E HN 0.315 nan 8.360 nan 0.000 0.530 292 A N 0.651 123.514 122.820 0.071 0.000 2.390 292 A HA 0.111 4.431 4.320 -0.000 0.000 0.232 292 A C 0.328 177.931 177.584 0.030 0.000 1.233 292 A CA -0.560 51.496 52.037 0.031 0.000 0.907 292 A CB -0.058 18.951 19.000 0.015 0.000 0.967 292 A HN 0.238 nan 8.150 nan 0.000 0.512 293 F N 1.313 121.224 119.950 -0.065 0.000 2.543 293 F HA 0.408 4.935 4.527 -0.000 0.000 0.375 293 F C 1.384 177.066 175.800 -0.196 0.000 1.075 293 F CA 1.178 59.109 58.000 -0.115 0.000 1.225 293 F CB 0.365 39.314 39.000 -0.084 0.000 1.099 293 F HN 0.377 nan 8.300 nan 0.000 0.561 294 G N 3.496 111.732 108.800 -0.941 0.000 2.253 294 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.251 294 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.251 294 G C 0.105 174.807 174.900 -0.329 0.000 0.998 294 G CA -0.066 44.559 45.100 -0.792 0.000 0.621 294 G HN 0.810 nan 8.290 nan 0.000 0.524 295 V N 1.528 121.321 119.914 -0.203 0.000 2.720 295 V HA 0.291 4.411 4.120 -0.000 0.000 0.307 295 V C 1.581 177.618 176.094 -0.095 0.000 1.071 295 V CA 1.756 63.991 62.300 -0.108 0.000 1.199 295 V CB 1.188 32.959 31.823 -0.086 0.000 0.900 295 V HN 0.432 nan 8.190 nan 0.000 0.494 296 T N 1.814 116.341 114.554 -0.046 0.000 2.955 296 T HA 0.099 4.448 4.350 -0.000 0.000 0.251 296 T C 0.246 174.953 174.700 0.012 0.000 1.002 296 T CA 0.082 62.170 62.100 -0.019 0.000 0.970 296 T CB 0.139 69.010 68.868 0.006 0.000 1.091 296 T HN 0.788 nan 8.240 nan 0.000 0.495 297 D N 0.189 120.600 120.400 0.019 0.000 2.303 297 D HA 0.276 4.916 4.640 -0.000 0.000 0.236 297 D C 0.591 176.935 176.300 0.074 0.000 1.068 297 D CA -0.752 53.281 54.000 0.055 0.000 0.830 297 D CB 0.841 41.670 40.800 0.048 0.000 1.109 297 D HN 0.026 nan 8.370 nan 0.000 0.496 298 Y N 3.375 123.665 120.300 -0.016 0.000 2.151 298 Y HA -0.257 4.292 4.550 -0.000 0.000 0.284 298 Y C 1.200 177.095 175.900 -0.009 0.000 1.166 298 Y CA 1.996 60.086 58.100 -0.017 0.000 1.163 298 Y CB 0.018 38.466 38.460 -0.020 0.000 0.974 298 Y HN 0.478 nan 8.280 nan 0.000 0.511 299 D N -0.108 120.440 120.400 0.246 0.000 2.309 299 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 299 D C 1.362 177.683 176.300 0.035 0.000 0.968 299 D CA 1.249 55.341 54.000 0.153 0.000 0.882 299 D CB -0.204 40.673 40.800 0.129 0.000 0.918 299 D HN 0.453 nan 8.370 nan 0.000 0.503 300 K N -0.013 120.392 120.400 0.008 0.000 2.437 300 K HA 0.172 4.492 4.320 -0.000 0.000 0.198 300 K C 0.341 176.911 176.600 -0.049 0.000 1.024 300 K CA -0.113 56.167 56.287 -0.012 0.000 1.148 300 K CB 0.584 33.083 32.500 -0.000 0.000 0.860 300 K HN 0.114 nan 8.250 nan 0.000 0.515 301 L N 3.134 124.289 121.223 -0.112 0.000 2.395 301 L HA 0.228 4.568 4.340 -0.000 0.000 0.269 301 L C -1.914 174.898 176.870 -0.097 0.000 1.133 301 L CA -2.147 52.605 54.840 -0.146 0.000 0.812 301 L CB 0.378 42.252 42.059 -0.309 0.000 1.125 301 L HN -0.062 nan 8.230 nan 0.000 0.452 302 P HA 0.037 nan 4.420 nan 0.000 0.272 302 P C 0.143 177.434 177.300 -0.015 0.000 1.223 302 P CA -0.408 62.681 63.100 -0.017 0.000 0.784 302 P CB 0.927 32.633 31.700 0.010 0.000 0.923 303 R N 2.539 123.043 120.500 0.006 0.000 2.143 303 R HA -0.249 4.090 4.340 -0.000 0.000 0.239 303 R C 2.136 178.463 176.300 0.045 0.000 1.126 303 R CA 2.559 58.670 56.100 0.019 0.000 0.927 303 R CB -0.661 29.656 30.300 0.029 0.000 0.860 303 R HN 0.426 nan 8.270 nan 0.000 0.433 304 K N -0.351 120.095 120.400 0.077 0.000 2.107 304 K HA -0.232 4.087 4.320 -0.000 0.000 0.211 304 K C 1.943 178.652 176.600 0.181 0.000 1.049 304 K CA 1.918 58.296 56.287 0.151 0.000 0.927 304 K CB -0.266 32.330 32.500 0.161 0.000 0.714 304 K HN 0.389 nan 8.250 nan 0.000 0.452 305 A N 1.304 124.184 122.820 0.101 0.000 1.858 305 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 305 A C 1.923 179.484 177.584 -0.039 0.000 1.190 305 A CA 1.882 53.937 52.037 0.030 0.000 0.617 305 A CB -0.435 18.550 19.000 -0.026 0.000 0.827 305 A HN 0.355 nan 8.150 nan 0.000 0.443 306 K N -0.335 120.011 120.400 -0.090 0.000 2.103 306 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 306 K C 1.924 178.524 176.600 0.000 0.000 1.048 306 K CA 1.350 57.566 56.287 -0.118 0.000 0.930 306 K CB -0.149 32.284 32.500 -0.111 0.000 0.716 306 K HN 0.455 nan 8.250 nan 0.000 0.444 307 E N 0.638 120.865 120.200 0.045 0.000 2.038 307 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 307 E C 1.884 178.535 176.600 0.085 0.000 1.000 307 E CA 1.093 57.539 56.400 0.078 0.000 0.803 307 E CB -0.459 29.313 29.700 0.119 0.000 0.750 307 E HN 0.229 nan 8.360 nan 0.000 0.448 308 F N 2.008 121.886 119.950 -0.120 0.000 2.069 308 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 308 F C 2.189 177.864 175.800 -0.208 0.000 1.113 308 F CA 1.129 58.974 58.000 -0.259 0.000 1.214 308 F CB -0.345 38.175 39.000 -0.799 0.000 0.978 308 F HN -0.097 nan 8.300 nan 0.000 0.474 309 I N 0.778 121.209 120.570 -0.231 0.000 2.069 309 I HA -0.321 3.849 4.170 -0.000 0.000 0.237 309 I C 2.366 178.391 176.117 -0.152 0.000 1.053 309 I CA 1.859 63.014 61.300 -0.243 0.000 1.311 309 I CB -1.699 36.281 38.000 -0.033 0.000 1.030 309 I HN 0.287 nan 8.210 nan 0.000 0.398 310 E N 0.363 120.547 120.200 -0.027 0.000 2.097 310 E HA -0.295 4.055 4.350 -0.000 0.000 0.196 310 E C 2.107 178.684 176.600 -0.038 0.000 1.000 310 E CA 1.604 58.003 56.400 -0.001 0.000 0.804 310 E CB -0.253 29.470 29.700 0.039 0.000 0.740 310 E HN 0.549 nan 8.360 nan 0.000 0.454 311 E N 0.817 120.987 120.200 -0.050 0.000 2.110 311 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 311 E C 2.071 178.691 176.600 0.033 0.000 0.988 311 E CA 0.928 57.312 56.400 -0.027 0.000 0.804 311 E CB -0.026 29.671 29.700 -0.005 0.000 0.745 311 E HN 0.265 nan 8.360 nan 0.000 0.458 312 I N 0.941 121.465 120.570 -0.076 0.000 2.202 312 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 312 I C 2.250 178.338 176.117 -0.049 0.000 1.091 312 I CA 1.331 62.572 61.300 -0.099 0.000 1.368 312 I CB -0.362 37.334 38.000 -0.507 0.000 1.058 312 I HN 0.139 nan 8.210 nan 0.000 0.410 313 E N 0.384 120.539 120.200 -0.074 0.000 2.153 313 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 313 E C 2.062 178.649 176.600 -0.022 0.000 0.988 313 E CA 0.903 57.276 56.400 -0.044 0.000 0.811 313 E CB -0.078 29.595 29.700 -0.044 0.000 0.746 313 E HN 0.385 nan 8.360 nan 0.000 0.466 314 E N 0.700 120.891 120.200 -0.015 0.000 2.170 314 E HA -0.094 4.255 4.350 -0.000 0.000 0.191 314 E C 1.882 178.482 176.600 0.000 0.000 0.981 314 E CA 0.477 56.870 56.400 -0.012 0.000 0.830 314 E CB 0.291 29.979 29.700 -0.020 0.000 0.775 314 E HN 0.073 nan 8.360 nan 0.000 0.470 315 R N -0.006 120.514 120.500 0.034 0.000 2.161 315 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 315 R C 2.266 178.595 176.300 0.049 0.000 1.055 315 R CA 0.479 56.617 56.100 0.063 0.000 0.996 315 R CB -0.325 30.089 30.300 0.190 0.000 0.901 315 R HN 0.095 nan 8.270 nan 0.000 0.456 316 V N -0.781 119.149 119.914 0.026 0.000 2.825 316 V HA 0.157 4.276 4.120 -0.000 0.000 0.246 316 V C 1.420 177.507 176.094 -0.011 0.000 1.068 316 V CA 1.231 63.524 62.300 -0.011 0.000 1.088 316 V CB -0.261 31.538 31.823 -0.040 0.000 0.733 316 V HN 0.536 nan 8.190 nan 0.000 0.468 317 G N 0.378 109.172 108.800 -0.010 0.000 2.141 317 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 317 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 317 G C -0.002 174.889 174.900 -0.015 0.000 0.982 317 G CA 0.132 45.224 45.100 -0.013 0.000 0.662 317 G HN 0.520 nan 8.290 nan 0.000 0.527 318 V N 1.723 121.629 119.914 -0.013 0.000 2.638 318 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 318 V C -1.986 174.099 176.094 -0.015 0.000 1.052 318 V CA -1.654 60.640 62.300 -0.010 0.000 0.885 318 V CB 2.562 34.389 31.823 0.005 0.000 0.999 318 V HN 0.170 nan 8.190 nan 0.000 0.424 319 P HA 0.184 nan 4.420 nan 0.000 0.276 319 P C -0.410 176.875 177.300 -0.024 0.000 1.230 319 P CA -0.041 63.039 63.100 -0.033 0.000 0.776 319 P CB 1.494 33.167 31.700 -0.044 0.000 0.888 320 V N 0.870 120.768 119.914 -0.027 0.000 2.389 320 V HA 0.455 4.575 4.120 -0.000 0.000 0.264 320 V C 1.474 177.558 176.094 -0.017 0.000 1.049 320 V CA 0.302 62.595 62.300 -0.011 0.000 0.932 320 V CB 0.056 31.873 31.823 -0.010 0.000 1.011 320 V HN 0.692 nan 8.190 nan 0.000 0.475 321 G N 4.894 113.686 108.800 -0.013 0.000 2.683 321 G HA2 0.293 4.253 3.960 -0.000 0.000 0.213 321 G HA3 0.293 4.253 3.960 -0.000 0.000 0.213 321 G C 0.307 175.201 174.900 -0.010 0.000 1.142 321 G CA -0.036 45.054 45.100 -0.017 0.000 0.793 321 G HN 0.617 nan 8.290 nan 0.000 0.534 322 L N 0.372 121.590 121.223 -0.009 0.000 2.422 322 L HA 0.602 4.942 4.340 -0.000 0.000 0.264 322 L C -1.194 175.657 176.870 -0.031 0.000 0.984 322 L CA -0.778 54.044 54.840 -0.029 0.000 0.819 322 L CB 2.730 44.773 42.059 -0.026 0.000 1.330 322 L HN -0.119 nan 8.230 nan 0.000 0.410 323 I N 2.836 123.373 120.570 -0.056 0.000 2.500 323 I HA 0.307 4.476 4.170 -0.000 0.000 0.286 323 I C -0.683 175.385 176.117 -0.082 0.000 1.063 323 I CA -0.815 60.459 61.300 -0.044 0.000 1.062 323 I CB 2.044 40.039 38.000 -0.008 0.000 1.223 323 I HN 0.396 nan 8.210 nan 0.000 0.435 324 K N 4.083 124.444 120.400 -0.066 0.000 2.248 324 K HA 0.319 4.639 4.320 -0.000 0.000 0.281 324 K C 0.813 177.380 176.600 -0.056 0.000 1.054 324 K CA -0.173 56.072 56.287 -0.070 0.000 0.903 324 K CB 1.436 33.912 32.500 -0.041 0.000 1.077 324 K HN 0.724 nan 8.250 nan 0.000 0.474 325 T N -1.129 113.368 114.554 -0.095 0.000 3.092 325 T HA 0.343 4.693 4.350 -0.000 0.000 0.258 325 T C 0.671 175.220 174.700 -0.252 0.000 1.031 325 T CA -0.296 61.717 62.100 -0.146 0.000 0.925 325 T CB 0.395 69.139 68.868 -0.207 0.000 1.036 325 T HN 0.569 nan 8.240 nan 0.000 0.544 326 G N 1.593 110.332 108.800 -0.102 0.000 2.451 326 G HA2 0.497 4.457 3.960 -0.000 0.000 0.292 326 G HA3 0.497 4.457 3.960 -0.000 0.000 0.292 326 G C -2.681 172.290 174.900 0.118 0.000 1.427 326 G CA -0.830 44.279 45.100 0.015 0.000 0.792 326 G HN -0.206 nan 8.290 nan 0.000 0.498 327 P HA 0.075 nan 4.420 nan 0.000 0.225 327 P C 0.206 177.482 177.300 -0.040 0.000 1.156 327 P CA 0.687 63.827 63.100 0.068 0.000 0.787 327 P CB 0.419 32.185 31.700 0.110 0.000 0.802 328 E N 0.050 120.104 120.200 -0.242 0.000 2.392 328 E HA 0.107 4.457 4.350 -0.000 0.000 0.259 328 E C 1.727 178.180 176.600 -0.244 0.000 1.108 328 E CA -0.305 55.863 56.400 -0.387 0.000 0.916 328 E CB 0.720 29.880 29.700 -0.899 0.000 0.989 328 E HN 0.087 nan 8.360 nan 0.000 0.432 329 L N 1.114 122.264 121.223 -0.121 0.000 2.046 329 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 329 L C 2.214 179.078 176.870 -0.011 0.000 1.077 329 L CA 1.296 56.129 54.840 -0.011 0.000 0.747 329 L CB -0.508 41.589 42.059 0.062 0.000 0.896 329 L HN 0.545 nan 8.230 nan 0.000 0.432 330 E N -0.069 120.111 120.200 -0.034 0.000 2.338 330 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 330 E C 0.341 176.990 176.600 0.083 0.000 1.007 330 E CA 0.849 57.274 56.400 0.042 0.000 0.849 330 E CB -0.709 29.032 29.700 0.068 0.000 0.774 330 E HN 0.618 nan 8.360 nan 0.000 0.506 331 H N 0.851 119.846 119.070 -0.125 0.000 3.216 331 H HA 0.455 5.011 4.556 -0.000 0.000 0.263 331 H C -0.181 175.021 175.328 -0.210 0.000 1.601 331 H CA -0.303 55.621 56.048 -0.205 0.000 1.509 331 H CB -0.253 29.337 29.762 -0.287 0.000 1.759 331 H HN 0.123 nan 8.280 nan 0.000 0.533 332 I N 2.070 122.577 120.570 -0.105 0.000 2.800 332 I HA 0.194 4.363 4.170 -0.000 0.000 0.294 332 I C -1.545 174.467 176.117 -0.175 0.000 1.538 332 I CA -0.795 60.377 61.300 -0.212 0.000 1.010 332 I CB 2.119 39.840 38.000 -0.465 0.000 1.381 332 I HN 0.295 nan 8.210 nan 0.000 0.462 333 I N 5.469 125.955 120.570 -0.139 0.000 2.359 333 I HA 0.278 4.448 4.170 -0.000 0.000 0.284 333 I C -0.952 175.131 176.117 -0.056 0.000 1.018 333 I CA -0.353 60.913 61.300 -0.056 0.000 1.173 333 I CB 1.114 39.120 38.000 0.010 0.000 1.326 333 I HN 0.397 nan 8.210 nan 0.000 0.462 334 D N 7.707 128.087 120.400 -0.033 0.000 2.380 334 D HA 0.178 4.817 4.640 -0.000 0.000 0.230 334 D C 0.270 176.578 176.300 0.013 0.000 1.154 334 D CA -0.428 53.572 54.000 0.000 0.000 0.859 334 D CB 0.715 41.559 40.800 0.072 0.000 1.045 334 D HN 0.508 nan 8.370 nan 0.000 0.495 335 R N 3.060 123.558 120.500 -0.003 0.000 2.989 335 R HA 0.349 4.689 4.340 -0.000 0.000 0.340 335 R C 0.024 176.305 176.300 -0.032 0.000 1.205 335 R CA -0.550 55.537 56.100 -0.022 0.000 1.235 335 R CB 0.125 30.394 30.300 -0.051 0.000 1.394 335 R HN 0.140 nan 8.270 nan 0.000 0.598 336 R N 0.667 121.153 120.500 -0.022 0.000 2.466 336 R HA 0.051 4.391 4.340 -0.000 0.000 0.279 336 R C -0.193 176.095 176.300 -0.021 0.000 0.976 336 R CA -0.350 55.735 56.100 -0.025 0.000 1.081 336 R CB -0.076 30.208 30.300 -0.028 0.000 1.215 336 R HN 0.384 nan 8.270 nan 0.000 0.546 337 D N 0.000 120.390 120.400 -0.017 0.000 6.856 337 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 337 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 337 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683