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 1ekv_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASSSFKAADL QLEMTQKPHK KPGPGEPLVF GKTFTDHMLM VEWNDKGWGQ DATA SEQUENCE PRIQPFQNLT LHPASSSLHY SLQLFEGMKA FKGKDQQVRL FRPWLNMDRM DATA SEQUENCE LRSAMRLCLP SFDKLELLEC IRRLIEVDKD WVPDAAGTSL YVRPVLIGNE DATA SEQUENCE PSLGVSQPRR ALLFVILCPV GAYFPGGSVT PVSLLADPAF IRAWVGGVGN DATA SEQUENCE YKLGGNYGPT VLVQQEALKR GCEQVLWLYG PDHQLTEVGT MNIFVYWTHE DATA SEQUENCE DGVLELVTPP LNGVILPGVV RQSLLDMAQT WGEFRVVERT ITMKQLLRAL DATA SEQUENCE EEGRVREVFG SGTACQVCPV HRILYKDRNL HIPTMENGPE LILRFQKELK DATA SEQUENCE EIQYGIRAHE WMFPV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.719 177.584 0.225 0.000 1.274 1 A CA 0.000 52.084 52.037 0.078 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 S N -0.947 114.900 115.700 0.244 0.000 3.650 2 S HA -0.102 4.374 4.470 0.009 0.000 0.800 2 S C 0.140 174.930 174.600 0.316 0.000 1.435 2 S CA 0.557 58.936 58.200 0.299 0.000 1.244 2 S CB -0.678 62.783 63.200 0.435 0.000 0.437 2 S HN 2.053 nan 8.310 nan 0.000 0.571 3 S N 1.601 117.468 115.700 0.278 0.000 2.443 3 S HA 0.411 4.887 4.470 0.009 0.000 0.284 3 S C 0.531 175.331 174.600 0.333 0.000 1.206 3 S CA 0.440 58.776 58.200 0.227 0.000 1.074 3 S CB 0.300 63.593 63.200 0.155 0.000 0.963 3 S HN 1.103 nan 8.310 nan 0.000 0.501 4 S N 4.445 120.255 115.700 0.182 0.000 2.542 4 S HA 0.050 4.526 4.470 0.009 0.000 0.287 4 S C 0.192 174.714 174.600 -0.129 0.000 1.315 4 S CA -0.224 57.903 58.200 -0.121 0.000 1.037 4 S CB -0.331 62.634 63.200 -0.392 0.000 0.822 4 S HN 0.561 nan 8.310 nan 0.000 0.513 5 F N 1.461 121.298 119.950 -0.188 0.000 2.450 5 F HA 0.655 5.187 4.527 0.009 0.000 0.339 5 F C 0.291 176.048 175.800 -0.072 0.000 1.146 5 F CA -0.912 57.047 58.000 -0.069 0.000 1.267 5 F CB 0.210 39.100 39.000 -0.183 0.000 1.178 5 F HN 0.321 nan 8.300 nan 0.000 0.585 6 K N 1.054 121.543 120.400 0.149 0.000 2.270 6 K HA 0.618 4.944 4.320 0.009 0.000 0.255 6 K C 0.556 177.226 176.600 0.116 0.000 0.936 6 K CA -0.278 56.049 56.287 0.066 0.000 0.809 6 K CB 1.846 34.370 32.500 0.040 0.000 1.131 6 K HN 0.686 nan 8.250 nan 0.000 0.427 7 A N 2.249 125.120 122.820 0.086 0.000 1.917 7 A HA -0.226 4.100 4.320 0.009 0.000 0.219 7 A C 2.071 179.693 177.584 0.063 0.000 1.182 7 A CA 2.377 54.463 52.037 0.082 0.000 0.633 7 A CB -0.966 18.072 19.000 0.064 0.000 0.819 7 A HN 0.810 nan 8.150 nan 0.000 0.448 8 A N 0.198 123.050 122.820 0.053 0.000 1.997 8 A HA -0.213 4.113 4.320 0.009 0.000 0.221 8 A C 1.280 178.892 177.584 0.047 0.000 1.172 8 A CA 1.840 53.904 52.037 0.044 0.000 0.645 8 A CB -0.510 18.514 19.000 0.039 0.000 0.813 8 A HN 0.565 nan 8.150 nan 0.000 0.454 9 D N -0.807 119.629 120.400 0.059 0.000 2.358 9 D HA 0.201 4.846 4.640 0.009 0.000 0.224 9 D C -0.052 176.279 176.300 0.052 0.000 1.123 9 D CA -0.328 53.707 54.000 0.058 0.000 0.833 9 D CB -0.127 40.717 40.800 0.073 0.000 0.946 9 D HN 0.276 nan 8.370 nan 0.000 0.505 10 L N 2.009 123.260 121.223 0.046 0.000 2.499 10 L HA -0.023 4.322 4.340 0.009 0.000 0.273 10 L C 0.118 177.000 176.870 0.020 0.000 1.195 10 L CA 0.557 55.415 54.840 0.030 0.000 0.882 10 L CB 0.447 42.522 42.059 0.026 0.000 1.133 10 L HN -0.134 nan 8.230 nan 0.000 0.483 11 Q N 6.138 125.946 119.800 0.013 0.000 2.307 11 Q HA 0.457 4.802 4.340 0.009 0.000 0.262 11 Q C -1.131 174.873 176.000 0.007 0.000 0.961 11 Q CA -0.342 55.468 55.803 0.012 0.000 0.882 11 Q CB 1.956 30.702 28.738 0.014 0.000 1.264 11 Q HN 0.578 nan 8.270 nan 0.000 0.446 12 L N 1.831 123.058 121.223 0.006 0.000 2.305 12 L HA 0.438 4.783 4.340 0.009 0.000 0.284 12 L C 0.226 177.107 176.870 0.018 0.000 1.013 12 L CA -0.429 54.413 54.840 0.003 0.000 0.819 12 L CB 1.422 43.472 42.059 -0.016 0.000 1.227 12 L HN 0.527 nan 8.230 nan 0.000 0.417 13 E N 4.409 124.634 120.200 0.042 0.000 2.145 13 E HA 0.337 4.692 4.350 0.009 0.000 0.262 13 E C -0.769 175.909 176.600 0.129 0.000 0.883 13 E CA -0.879 55.561 56.400 0.066 0.000 0.748 13 E CB 1.112 30.848 29.700 0.059 0.000 1.140 13 E HN 0.417 nan 8.360 nan 0.000 0.417 14 M N 2.160 121.831 119.600 0.117 0.000 2.241 14 M HA 0.135 4.621 4.480 0.009 0.000 0.335 14 M C 0.720 177.169 176.300 0.250 0.000 1.122 14 M CA -0.024 55.405 55.300 0.215 0.000 1.164 14 M CB 0.852 33.520 32.600 0.113 0.000 1.459 14 M HN 0.482 nan 8.290 nan 0.000 0.461 15 T N 1.658 116.428 114.554 0.361 0.000 2.828 15 T HA 0.207 4.562 4.350 0.009 0.000 0.290 15 T C 0.772 175.540 174.700 0.112 0.000 1.019 15 T CA -0.179 61.999 62.100 0.129 0.000 1.031 15 T CB 0.519 69.372 68.868 -0.025 0.000 1.001 15 T HN 0.672 nan 8.240 nan 0.000 0.531 16 Q N 1.167 121.014 119.800 0.079 0.000 2.103 16 Q HA 0.273 4.619 4.340 0.009 0.000 0.219 16 Q C -0.128 175.913 176.000 0.069 0.000 0.784 16 Q CA -0.012 55.832 55.803 0.068 0.000 1.014 16 Q CB 0.399 29.168 28.738 0.052 0.000 1.183 16 Q HN 0.545 nan 8.270 nan 0.000 0.469 17 K N 1.606 122.059 120.400 0.087 0.000 3.278 17 K HA 0.343 4.669 4.320 0.009 0.000 0.200 17 K C -2.652 174.068 176.600 0.200 0.000 1.107 17 K CA -1.447 54.907 56.287 0.111 0.000 0.923 17 K CB 1.635 34.190 32.500 0.091 0.000 0.787 17 K HN 0.072 nan 8.250 nan 0.000 0.481 18 P HA -0.100 nan 4.420 nan 0.000 0.258 18 P C -0.373 177.118 177.300 0.318 0.000 1.172 18 P CA 0.843 64.069 63.100 0.209 0.000 0.762 18 P CB 0.136 31.927 31.700 0.151 0.000 0.764 19 H N 1.796 120.989 119.070 0.205 0.000 2.607 19 H HA 0.290 4.851 4.556 0.009 0.000 0.367 19 H C 0.490 175.962 175.328 0.240 0.000 1.181 19 H CA -0.990 55.180 56.048 0.202 0.000 1.402 19 H CB 0.801 30.698 29.762 0.225 0.000 1.474 19 H HN 0.175 nan 8.280 nan 0.000 0.596 20 K N 2.352 122.906 120.400 0.256 0.000 2.159 20 K HA 0.160 4.485 4.320 0.009 0.000 0.266 20 K C 0.030 176.614 176.600 -0.027 0.000 0.975 20 K CA -0.895 55.425 56.287 0.055 0.000 0.865 20 K CB 1.335 33.843 32.500 0.014 0.000 1.087 20 K HN 0.464 nan 8.250 nan 0.000 0.446 21 K N 1.671 121.836 120.400 -0.391 0.000 2.584 21 K HA -0.065 4.261 4.320 0.009 0.000 0.277 21 K C -2.210 174.319 176.600 -0.118 0.000 0.960 21 K CA -0.788 55.192 56.287 -0.513 0.000 0.975 21 K CB -0.779 31.384 32.500 -0.561 0.000 0.885 21 K HN 0.351 nan 8.250 nan 0.000 0.515 22 P HA 0.074 nan 4.420 nan 0.000 0.276 22 P C -0.012 177.277 177.300 -0.017 0.000 1.243 22 P CA -0.031 63.084 63.100 0.025 0.000 0.768 22 P CB 0.604 32.339 31.700 0.057 0.000 0.856 23 G N 4.983 113.774 108.800 -0.014 0.000 2.368 23 G HA2 -0.049 3.916 3.960 0.009 0.000 0.233 23 G HA3 -0.049 3.916 3.960 0.009 0.000 0.233 23 G C -1.508 173.381 174.900 -0.018 0.000 1.267 23 G CA -0.709 44.379 45.100 -0.021 0.000 0.873 23 G HN 0.401 nan 8.290 nan 0.000 0.539 24 P HA -0.029 nan 4.420 nan 0.000 0.229 24 P C 1.100 178.395 177.300 -0.008 0.000 1.147 24 P CA 1.682 64.772 63.100 -0.016 0.000 0.766 24 P CB 0.209 31.897 31.700 -0.019 0.000 0.775 25 G N -1.617 107.179 108.800 -0.007 0.000 4.658 25 G HA2 0.055 4.021 3.960 0.009 0.000 0.279 25 G HA3 0.055 4.021 3.960 0.009 0.000 0.279 25 G C -0.337 174.562 174.900 -0.002 0.000 0.997 25 G CA -0.158 44.940 45.100 -0.004 0.000 0.765 25 G HN -0.018 nan 8.290 nan 0.000 0.442 26 E N 1.632 121.833 120.200 0.000 0.000 2.133 26 E HA 0.315 4.670 4.350 0.009 0.000 0.274 26 E C -2.590 174.012 176.600 0.004 0.000 0.930 26 E CA -2.084 54.318 56.400 0.003 0.000 0.770 26 E CB 2.107 31.811 29.700 0.007 0.000 1.104 26 E HN -0.010 nan 8.360 nan 0.000 0.403 27 P HA 0.005 nan 4.420 nan 0.000 0.256 27 P C -0.018 177.280 177.300 -0.002 0.000 1.189 27 P CA 0.231 63.330 63.100 -0.001 0.000 0.808 27 P CB 0.140 31.837 31.700 -0.005 0.000 0.793 28 L N 3.928 125.153 121.223 0.003 0.000 2.544 28 L HA 0.040 4.386 4.340 0.009 0.000 0.240 28 L C 0.188 177.054 176.870 -0.006 0.000 1.421 28 L CA -0.445 54.394 54.840 -0.001 0.000 1.206 28 L CB -0.479 41.591 42.059 0.019 0.000 1.463 28 L HN 0.138 nan 8.230 nan 0.000 0.437 29 V N 1.423 121.326 119.914 -0.019 0.000 2.458 29 V HA -0.126 4.000 4.120 0.009 0.000 0.287 29 V C 0.560 176.635 176.094 -0.032 0.000 1.009 29 V CA -0.226 62.071 62.300 -0.004 0.000 1.091 29 V CB -0.216 31.601 31.823 -0.011 0.000 0.960 29 V HN 0.315 nan 8.190 nan 0.000 0.476 30 F N 5.170 125.061 119.950 -0.097 0.000 2.594 30 F HA 0.281 4.813 4.527 0.009 0.000 0.384 30 F C 1.438 177.137 175.800 -0.169 0.000 1.060 30 F CA 1.284 59.194 58.000 -0.150 0.000 1.278 30 F CB 0.230 39.138 39.000 -0.153 0.000 0.977 30 F HN 0.874 nan 8.300 nan 0.000 0.576 31 G N 4.217 112.096 108.800 -1.536 0.000 2.200 31 G HA2 -0.364 3.602 3.960 0.009 0.000 0.267 31 G HA3 -0.364 3.602 3.960 0.009 0.000 0.267 31 G C 1.176 175.732 174.900 -0.574 0.000 0.993 31 G CA 0.697 45.115 45.100 -1.137 0.000 0.701 31 G HN 0.630 nan 8.290 nan 0.000 0.524 32 K N -0.560 119.547 120.400 -0.488 0.000 2.244 32 K HA 0.126 4.452 4.320 0.009 0.000 0.200 32 K C 1.046 177.480 176.600 -0.276 0.000 1.052 32 K CA 1.111 57.255 56.287 -0.239 0.000 0.980 32 K CB 0.145 32.567 32.500 -0.130 0.000 0.838 32 K HN 0.389 nan 8.250 nan 0.000 0.481 33 T N 1.544 115.811 114.554 -0.478 0.000 2.824 33 T HA 0.546 4.902 4.350 0.009 0.000 0.280 33 T C -0.459 173.790 174.700 -0.752 0.000 0.995 33 T CA -0.434 61.446 62.100 -0.366 0.000 1.009 33 T CB 0.819 69.592 68.868 -0.159 0.000 0.955 33 T HN -0.208 nan 8.240 nan 0.000 0.452 34 F N 1.064 120.774 119.950 -0.401 0.000 2.579 34 F HA 0.559 5.092 4.527 0.010 0.000 0.324 34 F C 1.294 176.503 175.800 -0.986 0.000 1.058 34 F CA -1.067 56.545 58.000 -0.647 0.000 0.944 34 F CB 1.381 39.792 39.000 -0.981 0.000 1.245 34 F HN 0.608 nan 8.300 nan 0.000 0.477 35 T N -2.960 111.027 114.554 -0.944 0.000 2.729 35 T HA 0.140 4.496 4.350 0.009 0.000 0.298 35 T C 0.610 174.556 174.700 -1.256 0.000 1.013 35 T CA -0.465 60.576 62.100 -1.765 0.000 0.957 35 T CB 0.581 68.652 68.868 -1.327 0.000 1.130 35 T HN 0.507 nan 8.240 nan 0.000 0.526 36 D N -0.082 119.690 120.400 -1.046 0.000 2.234 36 D HA 0.055 4.700 4.640 0.009 0.000 0.205 36 D C 0.365 176.282 176.300 -0.638 0.000 0.962 36 D CA 1.204 54.770 54.000 -0.723 0.000 0.855 36 D CB -0.030 40.575 40.800 -0.323 0.000 0.951 36 D HN 0.618 nan 8.370 nan 0.000 0.500 37 H N -1.208 117.799 119.070 -0.105 0.000 2.797 37 H HA 0.570 5.132 4.556 0.009 0.000 0.362 37 H C 0.200 175.567 175.328 0.065 0.000 1.183 37 H CA -0.839 55.216 56.048 0.013 0.000 1.197 37 H CB 1.695 31.460 29.762 0.004 0.000 1.835 37 H HN -0.179 nan 8.280 nan 0.000 0.567 38 M N 0.514 120.206 119.600 0.154 0.000 2.569 38 M HA 0.516 5.001 4.480 0.009 0.000 0.279 38 M C -1.864 174.461 176.300 0.043 0.000 1.253 38 M CA -1.257 54.091 55.300 0.080 0.000 0.867 38 M CB 2.459 35.024 32.600 -0.058 0.000 1.727 38 M HN 0.422 nan 8.290 nan 0.000 0.467 39 L N 2.312 123.551 121.223 0.027 0.000 2.344 39 L HA 0.888 5.233 4.340 0.009 0.000 0.272 39 L C -1.201 175.659 176.870 -0.017 0.000 1.035 39 L CA -0.207 54.623 54.840 -0.017 0.000 0.807 39 L CB 1.950 43.976 42.059 -0.055 0.000 1.237 39 L HN 0.971 nan 8.230 nan 0.000 0.442 40 M N 4.434 123.996 119.600 -0.064 0.000 2.294 40 M HA 0.651 5.137 4.480 0.009 0.000 0.280 40 M C -2.159 174.078 176.300 -0.105 0.000 1.085 40 M CA -0.196 55.075 55.300 -0.048 0.000 0.969 40 M CB 1.843 34.415 32.600 -0.047 0.000 1.770 40 M HN 0.234 nan 8.290 nan 0.000 0.485 41 V N 3.409 123.263 119.914 -0.101 0.000 2.686 41 V HA 0.593 4.719 4.120 0.009 0.000 0.306 41 V C -0.711 175.492 176.094 0.182 0.000 1.065 41 V CA -0.721 61.519 62.300 -0.099 0.000 0.894 41 V CB 2.012 33.477 31.823 -0.597 0.000 1.004 41 V HN 0.874 nan 8.190 nan 0.000 0.424 42 E N 2.187 122.526 120.200 0.231 0.000 2.227 42 E HA 0.563 4.919 4.350 0.009 0.000 0.268 42 E C -1.571 175.221 176.600 0.319 0.000 0.990 42 E CA -0.622 55.922 56.400 0.240 0.000 0.856 42 E CB 2.687 32.455 29.700 0.112 0.000 1.159 42 E HN 0.663 nan 8.360 nan 0.000 0.401 43 W N 2.868 124.118 121.300 -0.084 0.000 2.998 43 W HA 0.310 4.975 4.660 0.007 0.000 0.335 43 W C -1.063 175.320 176.519 -0.227 0.000 1.110 43 W CA -0.190 56.946 57.345 -0.349 0.000 1.230 43 W CB 1.056 29.929 29.460 -0.978 0.000 1.405 43 W HN 0.726 nan 8.180 nan 0.000 0.493 44 N N 1.265 119.341 118.700 -1.040 0.000 3.635 44 N HA 0.181 4.927 4.740 0.009 0.000 0.347 44 N C 0.360 175.201 175.510 -1.113 0.000 1.596 44 N CA 0.077 52.571 53.050 -0.926 0.000 0.778 44 N CB 0.110 38.357 38.487 -0.400 0.000 2.436 44 N HN 0.364 nan 8.380 nan 0.000 0.569 45 D N 0.212 120.251 120.400 -0.602 0.000 2.172 45 D HA -0.205 4.441 4.640 0.009 0.000 0.196 45 D C 0.343 176.421 176.300 -0.370 0.000 0.999 45 D CA 1.645 55.395 54.000 -0.415 0.000 0.856 45 D CB -0.131 40.523 40.800 -0.243 0.000 0.934 45 D HN 0.750 nan 8.370 nan 0.000 0.453 46 K N 0.872 121.060 120.400 -0.354 0.000 2.811 46 K HA 0.450 4.776 4.320 0.009 0.000 0.217 46 K C 0.906 177.375 176.600 -0.219 0.000 1.115 46 K CA -0.075 56.077 56.287 -0.225 0.000 1.179 46 K CB 0.443 32.862 32.500 -0.134 0.000 0.994 46 K HN 0.064 nan 8.250 nan 0.000 0.464 47 G N 1.387 109.959 108.800 -0.380 0.000 2.645 47 G HA2 -0.301 3.664 3.960 0.009 0.000 0.246 47 G HA3 -0.301 3.664 3.960 0.009 0.000 0.246 47 G C -0.927 173.858 174.900 -0.192 0.000 1.322 47 G CA -0.326 44.647 45.100 -0.212 0.000 0.898 47 G HN 0.446 nan 8.290 nan 0.000 0.573 48 W N 0.624 122.089 121.300 0.275 0.000 2.170 48 W HA 0.501 5.168 4.660 0.011 0.000 0.336 48 W C 1.229 177.850 176.519 0.169 0.000 1.283 48 W CA 0.524 58.076 57.345 0.345 0.000 1.224 48 W CB 0.567 30.355 29.460 0.548 0.000 1.132 48 W HN 0.877 nan 8.180 nan 0.000 0.571 49 G N 0.719 109.749 108.800 0.383 0.000 2.509 49 G HA2 0.251 4.217 3.960 0.009 0.000 0.269 49 G HA3 0.251 4.217 3.960 0.009 0.000 0.269 49 G C -0.867 174.170 174.900 0.229 0.000 1.416 49 G CA -0.772 44.455 45.100 0.211 0.000 1.052 49 G HN 0.478 nan 8.290 nan 0.000 0.542 50 Q N 0.972 120.851 119.800 0.133 0.000 2.288 50 Q HA 0.256 4.601 4.340 0.009 0.000 0.254 50 Q C -2.082 173.941 176.000 0.038 0.000 0.932 50 Q CA -1.461 54.404 55.803 0.104 0.000 0.902 50 Q CB 1.714 30.494 28.738 0.071 0.000 1.203 50 Q HN 0.322 nan 8.270 nan 0.000 0.415 51 P HA 0.105 nan 4.420 nan 0.000 0.275 51 P C -1.307 175.958 177.300 -0.059 0.000 1.228 51 P CA -0.145 62.872 63.100 -0.138 0.000 0.786 51 P CB 0.755 32.353 31.700 -0.171 0.000 0.927 52 R N 1.771 122.229 120.500 -0.071 0.000 2.584 52 R HA 0.596 4.942 4.340 0.009 0.000 0.276 52 R C -0.956 175.329 176.300 -0.026 0.000 1.046 52 R CA -0.937 55.145 56.100 -0.031 0.000 0.906 52 R CB 0.951 31.242 30.300 -0.014 0.000 1.215 52 R HN 0.258 nan 8.270 nan 0.000 0.449 53 I N 3.796 124.361 120.570 -0.008 0.000 2.371 53 I HA 0.167 4.342 4.170 0.009 0.000 0.290 53 I C 0.089 176.237 176.117 0.051 0.000 1.028 53 I CA -0.259 61.049 61.300 0.014 0.000 1.345 53 I CB 1.458 39.454 38.000 -0.006 0.000 1.407 53 I HN 0.712 nan 8.210 nan 0.000 0.501 54 Q N 6.754 126.602 119.800 0.081 0.000 2.495 54 Q HA 0.619 4.965 4.340 0.009 0.000 0.287 54 Q C -2.925 173.146 176.000 0.118 0.000 1.078 54 Q CA -2.344 53.514 55.803 0.092 0.000 0.793 54 Q CB 1.911 30.655 28.738 0.009 0.000 1.459 54 Q HN 0.194 nan 8.270 nan 0.000 0.422 55 P HA -0.011 nan 4.420 nan 0.000 0.267 55 P C -1.011 176.263 177.300 -0.044 0.000 1.200 55 P CA -0.040 63.013 63.100 -0.078 0.000 0.772 55 P CB 0.193 31.871 31.700 -0.038 0.000 0.855 56 F N 3.715 123.552 119.950 -0.189 0.000 2.602 56 F HA 0.052 4.585 4.527 0.010 0.000 0.385 56 F C 0.817 176.555 175.800 -0.103 0.000 1.063 56 F CA 1.170 59.088 58.000 -0.136 0.000 1.233 56 F CB 0.152 39.079 39.000 -0.122 0.000 1.067 56 F HN 0.311 nan 8.300 nan 0.000 0.564 57 Q N 3.752 123.270 119.800 -0.470 0.000 2.575 57 Q HA 0.379 4.724 4.340 0.009 0.000 0.290 57 Q C -1.405 174.335 176.000 -0.433 0.000 0.963 57 Q CA -1.401 54.229 55.803 -0.288 0.000 0.783 57 Q CB 0.893 29.521 28.738 -0.184 0.000 1.467 57 Q HN 0.459 nan 8.270 nan 0.000 0.402 58 N N 0.398 118.933 118.700 -0.274 0.000 2.340 58 N HA 0.274 5.019 4.740 0.009 0.000 0.236 58 N C -0.616 174.710 175.510 -0.308 0.000 1.296 58 N CA 0.205 53.087 53.050 -0.280 0.000 0.896 58 N CB 0.340 38.722 38.487 -0.174 0.000 1.127 58 N HN 0.438 nan 8.380 nan 0.000 0.442 59 L N 0.648 121.687 121.223 -0.307 0.000 2.309 59 L HA 0.337 4.683 4.340 0.009 0.000 0.282 59 L C 0.242 177.007 176.870 -0.176 0.000 1.036 59 L CA -0.552 54.116 54.840 -0.287 0.000 0.806 59 L CB 1.388 43.235 42.059 -0.353 0.000 1.220 59 L HN 0.296 nan 8.230 nan 0.000 0.429 60 T N 4.351 118.825 114.554 -0.133 0.000 2.753 60 T HA 0.554 4.910 4.350 0.009 0.000 0.297 60 T C -0.436 174.232 174.700 -0.054 0.000 0.981 60 T CA -0.385 61.664 62.100 -0.086 0.000 0.956 60 T CB 0.709 69.534 68.868 -0.071 0.000 0.936 60 T HN 0.057 nan 8.240 nan 0.000 0.463 61 L N 3.168 124.367 121.223 -0.040 0.000 2.365 61 L HA 0.376 4.722 4.340 0.009 0.000 0.273 61 L C 0.234 177.127 176.870 0.039 0.000 1.000 61 L CA -1.035 53.809 54.840 0.008 0.000 0.819 61 L CB 1.372 43.432 42.059 0.001 0.000 1.284 61 L HN 0.657 nan 8.230 nan 0.000 0.418 62 H N 4.875 123.941 119.070 -0.008 0.000 2.886 62 H HA 0.086 4.646 4.556 0.007 0.000 0.329 62 H C -1.722 173.618 175.328 0.021 0.000 1.044 62 H CA -1.052 54.998 56.048 0.002 0.000 1.456 62 H CB 1.324 31.088 29.762 0.004 0.000 1.464 62 H HN 0.370 nan 8.280 nan 0.000 0.573 63 P HA -0.159 nan 4.420 nan 0.000 0.218 63 P C 0.587 178.061 177.300 0.290 0.000 1.147 63 P CA 2.022 65.143 63.100 0.036 0.000 0.827 63 P CB 0.166 31.813 31.700 -0.088 0.000 0.778 64 A N -1.536 121.576 122.820 0.488 0.000 2.307 64 A HA 0.139 4.464 4.320 0.009 0.000 0.218 64 A C 1.054 178.736 177.584 0.163 0.000 1.228 64 A CA -0.037 52.158 52.037 0.263 0.000 0.857 64 A CB -0.789 18.285 19.000 0.123 0.000 0.897 64 A HN 0.116 nan 8.150 nan 0.000 0.495 65 S N 1.176 117.026 115.700 0.249 0.000 2.673 65 S HA 0.050 4.526 4.470 0.009 0.000 0.308 65 S C 1.635 176.326 174.600 0.151 0.000 1.246 65 S CA 0.408 58.697 58.200 0.148 0.000 1.077 65 S CB 0.134 63.407 63.200 0.122 0.000 0.814 65 S HN 0.755 nan 8.310 nan 0.000 0.503 66 S N 3.772 119.515 115.700 0.072 0.000 2.465 66 S HA -0.148 4.327 4.470 0.009 0.000 0.241 66 S C 1.972 176.595 174.600 0.039 0.000 1.000 66 S CA 1.090 59.311 58.200 0.034 0.000 0.964 66 S CB -0.700 62.585 63.200 0.143 0.000 0.763 66 S HN 0.962 nan 8.310 nan 0.000 0.512 67 S N 1.701 117.438 115.700 0.061 0.000 2.447 67 S HA 0.125 4.601 4.470 0.009 0.000 0.233 67 S C 1.566 176.172 174.600 0.009 0.000 1.006 67 S CA 0.678 58.912 58.200 0.056 0.000 0.957 67 S CB -0.607 62.639 63.200 0.076 0.000 0.773 67 S HN 0.579 nan 8.310 nan 0.000 0.507 68 L N -0.532 120.670 121.223 -0.036 0.000 2.556 68 L HA 0.299 4.644 4.340 0.009 0.000 0.226 68 L C 2.442 179.119 176.870 -0.322 0.000 1.089 68 L CA 0.306 55.054 54.840 -0.154 0.000 0.864 68 L CB -0.211 41.735 42.059 -0.189 0.000 1.067 68 L HN 0.366 nan 8.230 nan 0.000 0.477 69 H N -1.322 117.551 119.070 -0.328 0.000 2.460 69 H HA 0.119 4.679 4.556 0.008 0.000 0.297 69 H C 0.606 175.616 175.328 -0.529 0.000 1.023 69 H CA 0.893 56.600 56.048 -0.569 0.000 1.321 69 H CB 0.693 29.811 29.762 -1.072 0.000 1.455 69 H HN 0.197 nan 8.280 nan 0.000 0.539 70 Y N 0.464 120.859 120.300 0.160 0.000 2.720 70 Y HA 0.267 4.819 4.550 0.003 0.000 0.268 70 Y C 0.966 176.908 175.900 0.070 0.000 1.142 70 Y CA -0.823 57.333 58.100 0.093 0.000 1.193 70 Y CB 0.347 38.851 38.460 0.073 0.000 1.176 70 Y HN -0.042 nan 8.280 nan 0.000 0.542 71 S N 0.886 116.654 115.700 0.114 0.000 3.559 71 S HA -0.209 4.267 4.470 0.009 0.000 0.369 71 S C -0.059 174.608 174.600 0.111 0.000 0.987 71 S CA 0.057 58.317 58.200 0.100 0.000 1.187 71 S CB -1.391 61.874 63.200 0.108 0.000 0.914 71 S HN 0.498 nan 8.310 nan 0.000 0.480 72 L N 2.549 123.838 121.223 0.111 0.000 2.395 72 L HA 0.303 4.648 4.340 0.009 0.000 0.268 72 L C 0.581 177.504 176.870 0.089 0.000 1.223 72 L CA 0.122 55.022 54.840 0.100 0.000 1.093 72 L CB -0.257 41.867 42.059 0.108 0.000 1.349 72 L HN 0.593 nan 8.230 nan 0.000 0.427 73 Q N 3.744 123.601 119.800 0.095 0.000 2.426 73 Q HA 0.737 5.082 4.340 0.009 0.000 0.278 73 Q C -1.635 174.449 176.000 0.141 0.000 1.007 73 Q CA -1.080 54.787 55.803 0.108 0.000 0.850 73 Q CB 2.698 31.502 28.738 0.109 0.000 1.427 73 Q HN 0.222 nan 8.270 nan 0.000 0.391 74 L N -1.066 120.247 121.223 0.151 0.000 2.600 74 L HA 0.864 5.209 4.340 0.009 0.000 0.257 74 L C -1.378 175.632 176.870 0.234 0.000 1.048 74 L CA -0.966 53.984 54.840 0.184 0.000 0.869 74 L CB 1.220 43.321 42.059 0.071 0.000 1.482 74 L HN 0.931 nan 8.230 nan 0.000 0.408 75 F N -1.736 118.192 119.950 -0.037 0.000 2.779 75 F HA 0.921 5.453 4.527 0.009 0.000 0.316 75 F C -0.905 174.860 175.800 -0.058 0.000 1.164 75 F CA -0.624 57.323 58.000 -0.088 0.000 0.924 75 F CB 1.281 40.220 39.000 -0.101 0.000 1.348 75 F HN 0.567 nan 8.300 nan 0.000 0.467 76 E N -0.231 119.935 120.200 -0.058 0.000 2.416 76 E HA 0.683 5.039 4.350 0.009 0.000 0.273 76 E C -1.306 175.274 176.600 -0.032 0.000 0.935 76 E CA -0.951 55.352 56.400 -0.162 0.000 0.784 76 E CB 2.249 31.868 29.700 -0.134 0.000 1.301 76 E HN 1.077 nan 8.360 nan 0.000 0.454 77 G N 1.289 110.051 108.800 -0.064 0.000 2.739 77 G HA2 0.630 4.595 3.960 0.009 0.000 0.291 77 G HA3 0.630 4.595 3.960 0.009 0.000 0.291 77 G C -0.537 174.290 174.900 -0.122 0.000 1.478 77 G CA -0.524 44.521 45.100 -0.092 0.000 1.062 77 G HN 0.303 nan 8.290 nan 0.000 0.532 78 M N 0.554 119.948 119.600 -0.343 0.000 2.683 78 M HA 0.701 5.186 4.480 0.009 0.000 0.274 78 M C -1.394 174.785 176.300 -0.202 0.000 1.272 78 M CA -1.137 54.069 55.300 -0.157 0.000 0.833 78 M CB 2.417 34.924 32.600 -0.156 0.000 1.708 78 M HN 0.191 nan 8.290 nan 0.000 0.463 79 K N 0.583 120.913 120.400 -0.116 0.000 2.328 79 K HA 0.889 5.214 4.320 0.009 0.000 0.246 79 K C -1.354 174.988 176.600 -0.430 0.000 0.955 79 K CA -0.873 55.221 56.287 -0.322 0.000 0.817 79 K CB 2.645 34.812 32.500 -0.555 0.000 1.208 79 K HN 0.827 nan 8.250 nan 0.000 0.432 80 A N 2.392 124.906 122.820 -0.511 0.000 2.342 80 A HA 0.783 5.108 4.320 0.009 0.000 0.323 80 A C -1.338 175.944 177.584 -0.504 0.000 1.125 80 A CA -0.612 51.246 52.037 -0.297 0.000 0.785 80 A CB 0.332 19.264 19.000 -0.114 0.000 1.221 80 A HN 0.545 nan 8.150 nan 0.000 0.463 81 F N 0.762 120.670 119.950 -0.070 0.000 2.532 81 F HA 0.575 5.108 4.527 0.010 0.000 0.321 81 F C 0.303 176.070 175.800 -0.055 0.000 1.089 81 F CA -0.635 57.274 58.000 -0.152 0.000 0.926 81 F CB 2.339 41.025 39.000 -0.523 0.000 1.168 81 F HN 0.543 nan 8.300 nan 0.000 0.459 82 K N 1.348 121.883 120.400 0.226 0.000 2.206 82 K HA 0.680 5.005 4.320 0.009 0.000 0.264 82 K C 0.213 176.979 176.600 0.277 0.000 0.967 82 K CA -0.452 55.954 56.287 0.199 0.000 0.844 82 K CB 1.281 33.876 32.500 0.158 0.000 1.099 82 K HN 0.878 nan 8.250 nan 0.000 0.441 83 G N 2.082 111.010 108.800 0.214 0.000 2.535 83 G HA2 0.080 4.046 3.960 0.009 0.000 0.282 83 G HA3 0.080 4.046 3.960 0.009 0.000 0.282 83 G C -0.012 174.983 174.900 0.158 0.000 1.350 83 G CA -0.489 44.747 45.100 0.226 0.000 1.039 83 G HN 0.674 nan 8.290 nan 0.000 0.509 84 K N -0.339 120.132 120.400 0.117 0.000 2.366 84 K HA 0.067 4.393 4.320 0.009 0.000 0.198 84 K C 1.048 177.685 176.600 0.061 0.000 1.044 84 K CA 1.208 57.540 56.287 0.075 0.000 0.973 84 K CB -0.006 32.524 32.500 0.049 0.000 0.767 84 K HN 0.483 nan 8.250 nan 0.000 0.475 85 D N 0.939 121.379 120.400 0.066 0.000 2.325 85 D HA -0.054 4.592 4.640 0.009 0.000 0.225 85 D C -0.188 176.143 176.300 0.052 0.000 1.096 85 D CA -0.185 53.846 54.000 0.051 0.000 0.844 85 D CB -0.057 40.772 40.800 0.048 0.000 0.925 85 D HN 0.056 nan 8.370 nan 0.000 0.513 86 Q N -1.402 118.437 119.800 0.065 0.000 2.468 86 Q HA -0.239 4.106 4.340 0.009 0.000 0.256 86 Q C -0.294 175.744 176.000 0.063 0.000 0.984 86 Q CA 0.807 56.648 55.803 0.064 0.000 1.110 86 Q CB -2.249 26.515 28.738 0.044 0.000 1.527 86 Q HN 0.503 nan 8.270 nan 0.000 0.535 87 Q N 1.105 120.946 119.800 0.069 0.000 2.279 87 Q HA 0.421 4.767 4.340 0.009 0.000 0.256 87 Q C -0.496 175.550 176.000 0.077 0.000 0.937 87 Q CA -0.236 55.603 55.803 0.060 0.000 0.933 87 Q CB 1.317 30.087 28.738 0.054 0.000 1.189 87 Q HN 0.155 nan 8.270 nan 0.000 0.417 88 V N 5.155 125.108 119.914 0.065 0.000 2.509 88 V HA 0.487 4.613 4.120 0.009 0.000 0.284 88 V C 0.172 176.311 176.094 0.075 0.000 1.047 88 V CA -0.343 62.003 62.300 0.077 0.000 0.952 88 V CB 1.488 33.349 31.823 0.063 0.000 0.988 88 V HN 0.666 nan 8.190 nan 0.000 0.469 89 R N 3.279 123.850 120.500 0.119 0.000 2.651 89 R HA 0.641 4.987 4.340 0.009 0.000 0.278 89 R C -1.416 175.013 176.300 0.217 0.000 1.010 89 R CA -0.703 55.487 56.100 0.149 0.000 0.896 89 R CB 2.055 32.452 30.300 0.162 0.000 1.211 89 R HN 0.586 nan 8.270 nan 0.000 0.456 90 L N 2.285 123.629 121.223 0.201 0.000 2.360 90 L HA 0.475 4.821 4.340 0.009 0.000 0.271 90 L C -0.499 176.505 176.870 0.223 0.000 1.057 90 L CA -0.647 54.290 54.840 0.162 0.000 0.803 90 L CB 0.827 42.914 42.059 0.046 0.000 1.207 90 L HN 0.508 nan 8.230 nan 0.000 0.445 91 F N 2.860 122.850 119.950 0.067 0.000 2.334 91 F HA 0.355 4.888 4.527 0.009 0.000 0.367 91 F C 0.504 176.225 175.800 -0.132 0.000 1.115 91 F CA -0.881 57.149 58.000 0.049 0.000 1.116 91 F CB -0.106 38.996 39.000 0.170 0.000 1.230 91 F HN 0.433 nan 8.300 nan 0.000 0.484 92 R N 4.386 124.486 120.500 -0.666 0.000 3.158 92 R HA -0.192 4.154 4.340 0.009 0.000 0.244 92 R C -2.187 173.737 176.300 -0.628 0.000 0.900 92 R CA 0.441 56.149 56.100 -0.654 0.000 0.618 92 R CB -1.476 28.259 30.300 -0.942 0.000 1.061 92 R HN 0.467 nan 8.270 nan 0.000 0.471 93 P HA -0.196 nan 4.420 nan 0.000 0.219 93 P C 1.136 178.073 177.300 -0.605 0.000 1.146 93 P CA 1.104 63.742 63.100 -0.769 0.000 0.808 93 P CB -0.115 30.980 31.700 -1.010 0.000 0.779 94 W N -0.411 120.752 121.300 -0.229 0.000 2.355 94 W HA -0.067 4.598 4.660 0.009 0.000 0.309 94 W C 2.028 178.452 176.519 -0.158 0.000 1.206 94 W CA 0.656 57.889 57.345 -0.186 0.000 1.284 94 W CB -1.614 27.753 29.460 -0.155 0.000 1.145 94 W HN -0.020 nan 8.180 nan 0.000 0.502 95 L N 0.673 121.927 121.223 0.052 0.000 2.127 95 L HA -0.255 4.091 4.340 0.009 0.000 0.211 95 L C 2.284 179.113 176.870 -0.068 0.000 1.089 95 L CA 1.200 56.018 54.840 -0.036 0.000 0.757 95 L CB -0.876 41.116 42.059 -0.112 0.000 0.899 95 L HN 0.054 nan 8.230 nan 0.000 0.434 96 N N -0.470 118.165 118.700 -0.108 0.000 2.171 96 N HA -0.119 4.627 4.740 0.009 0.000 0.184 96 N C 1.903 177.375 175.510 -0.064 0.000 1.021 96 N CA 1.184 54.172 53.050 -0.104 0.000 0.854 96 N CB -0.046 38.355 38.487 -0.144 0.000 0.994 96 N HN 0.266 nan 8.380 nan 0.000 0.426 97 M N 1.341 120.909 119.600 -0.054 0.000 2.086 97 M HA -0.123 4.363 4.480 0.009 0.000 0.261 97 M C 1.328 177.646 176.300 0.031 0.000 1.067 97 M CA 1.313 56.626 55.300 0.021 0.000 1.116 97 M CB -1.115 31.499 32.600 0.022 0.000 1.348 97 M HN 0.020 nan 8.290 nan 0.000 0.407 98 D N -0.130 120.270 120.400 0.001 0.000 2.103 98 D HA -0.193 4.452 4.640 0.009 0.000 0.190 98 D C 2.095 178.381 176.300 -0.023 0.000 0.997 98 D CA 1.381 55.370 54.000 -0.019 0.000 0.833 98 D CB -0.407 40.380 40.800 -0.021 0.000 0.961 98 D HN 0.319 nan 8.370 nan 0.000 0.447 99 R N -0.028 120.456 120.500 -0.027 0.000 2.091 99 R HA -0.104 4.242 4.340 0.009 0.000 0.238 99 R C 2.408 178.711 176.300 0.005 0.000 1.136 99 R CA 1.219 57.303 56.100 -0.026 0.000 0.959 99 R CB -0.278 29.987 30.300 -0.058 0.000 0.856 99 R HN 0.163 nan 8.270 nan 0.000 0.437 100 M N 0.090 119.698 119.600 0.013 0.000 2.080 100 M HA -0.215 4.271 4.480 0.009 0.000 0.260 100 M C 1.906 178.252 176.300 0.076 0.000 1.068 100 M CA 1.567 56.905 55.300 0.063 0.000 1.109 100 M CB -0.147 32.534 32.600 0.136 0.000 1.342 100 M HN 0.260 nan 8.290 nan 0.000 0.405 101 L N 0.646 121.876 121.223 0.012 0.000 2.042 101 L HA -0.221 4.125 4.340 0.009 0.000 0.210 101 L C 2.432 179.254 176.870 -0.080 0.000 1.076 101 L CA 1.917 56.661 54.840 -0.160 0.000 0.749 101 L CB -0.777 41.119 42.059 -0.271 0.000 0.893 101 L HN 0.297 nan 8.230 nan 0.000 0.432 102 R N -1.405 119.094 120.500 -0.000 0.000 2.081 102 R HA -0.113 4.232 4.340 0.009 0.000 0.235 102 R C 2.218 178.598 176.300 0.134 0.000 1.131 102 R CA 1.544 57.699 56.100 0.093 0.000 0.960 102 R CB -0.517 29.871 30.300 0.146 0.000 0.856 102 R HN 0.383 nan 8.270 nan 0.000 0.436 103 S N 1.140 116.932 115.700 0.153 0.000 2.359 103 S HA -0.169 4.306 4.470 0.009 0.000 0.224 103 S C 2.179 176.732 174.600 -0.077 0.000 1.035 103 S CA 1.262 59.494 58.200 0.053 0.000 1.018 103 S CB -0.313 62.934 63.200 0.077 0.000 0.876 103 S HN 0.477 nan 8.310 nan 0.000 0.448 104 A N 1.904 124.710 122.820 -0.023 0.000 1.948 104 A HA -0.156 4.169 4.320 0.009 0.000 0.220 104 A C 2.074 179.600 177.584 -0.097 0.000 1.177 104 A CA 1.716 53.735 52.037 -0.031 0.000 0.636 104 A CB -0.561 18.443 19.000 0.007 0.000 0.815 104 A HN 0.381 nan 8.150 nan 0.000 0.449 105 M N -1.505 118.026 119.600 -0.115 0.000 2.288 105 M HA 0.037 4.522 4.480 0.009 0.000 0.266 105 M C 1.997 178.197 176.300 -0.167 0.000 1.072 105 M CA 1.231 56.456 55.300 -0.124 0.000 1.132 105 M CB -1.203 31.343 32.600 -0.091 0.000 1.386 105 M HN 0.394 nan 8.290 nan 0.000 0.432 106 R N 1.099 121.428 120.500 -0.285 0.000 2.148 106 R HA 0.044 4.390 4.340 0.009 0.000 0.227 106 R C 1.397 177.544 176.300 -0.255 0.000 1.103 106 R CA 1.122 56.976 56.100 -0.410 0.000 0.983 106 R CB -0.608 29.083 30.300 -1.016 0.000 0.874 106 R HN 0.414 nan 8.270 nan 0.000 0.451 107 L N -0.956 120.156 121.223 -0.186 0.000 2.769 107 L HA 0.143 4.489 4.340 0.009 0.000 0.240 107 L C 0.069 176.891 176.870 -0.081 0.000 1.163 107 L CA -0.280 54.496 54.840 -0.106 0.000 0.962 107 L CB 0.128 42.147 42.059 -0.067 0.000 1.258 107 L HN 0.146 nan 8.230 nan 0.000 0.513 108 C N 0.487 119.727 119.300 -0.099 0.000 4.356 108 C HA -0.197 4.269 4.460 0.009 0.000 0.296 108 C C 1.014 175.930 174.990 -0.125 0.000 1.424 108 C CA -0.043 58.920 59.018 -0.093 0.000 2.000 108 C CB -3.205 24.499 27.740 -0.061 0.000 1.262 108 C HN 0.397 nan 8.230 nan 0.000 0.789 109 L N 1.904 123.042 121.223 -0.142 0.000 2.439 109 L HA 0.478 4.823 4.340 0.009 0.000 0.259 109 L C -1.200 175.473 176.870 -0.329 0.000 1.129 109 L CA -1.497 53.214 54.840 -0.215 0.000 0.803 109 L CB 0.515 42.509 42.059 -0.108 0.000 1.161 109 L HN 0.040 nan 8.230 nan 0.000 0.462 110 P HA 0.059 nan 4.420 nan 0.000 0.271 110 P C -0.831 176.395 177.300 -0.123 0.000 1.216 110 P CA -0.341 62.340 63.100 -0.697 0.000 0.776 110 P CB 1.059 31.594 31.700 -1.942 0.000 0.881 111 S N 2.539 118.204 115.700 -0.058 0.000 2.655 111 S HA 0.765 5.241 4.470 0.009 0.000 0.265 111 S C -0.122 174.591 174.600 0.188 0.000 1.240 111 S CA -0.317 57.822 58.200 -0.102 0.000 0.986 111 S CB 0.134 63.234 63.200 -0.167 0.000 0.985 111 S HN 0.539 nan 8.310 nan 0.000 0.562 112 F N -2.475 117.525 119.950 0.084 0.000 2.773 112 F HA 0.613 5.145 4.527 0.009 0.000 0.314 112 F C -1.867 173.785 175.800 -0.246 0.000 1.160 112 F CA -1.482 56.426 58.000 -0.153 0.000 0.920 112 F CB 0.133 38.900 39.000 -0.390 0.000 1.323 112 F HN 0.326 nan 8.300 nan 0.000 0.457 113 D N 1.609 121.937 120.400 -0.120 0.000 2.316 113 D HA 0.279 4.924 4.640 0.009 0.000 0.245 113 D C 0.639 176.955 176.300 0.026 0.000 1.171 113 D CA -0.230 53.709 54.000 -0.103 0.000 0.856 113 D CB 1.912 42.618 40.800 -0.157 0.000 1.090 113 D HN 0.600 nan 8.370 nan 0.000 0.476 114 K N 1.315 121.745 120.400 0.049 0.000 2.089 114 K HA -0.193 4.132 4.320 0.009 0.000 0.210 114 K C 1.572 178.197 176.600 0.042 0.000 1.048 114 K CA 1.031 57.382 56.287 0.106 0.000 0.926 114 K CB -0.000 32.528 32.500 0.047 0.000 0.714 114 K HN 0.226 nan 8.250 nan 0.000 0.448 115 L N 1.380 122.610 121.223 0.012 0.000 2.093 115 L HA -0.146 4.200 4.340 0.009 0.000 0.208 115 L C 2.210 179.074 176.870 -0.011 0.000 1.085 115 L CA 1.689 56.536 54.840 0.013 0.000 0.755 115 L CB -0.536 41.538 42.059 0.026 0.000 0.904 115 L HN 0.150 nan 8.230 nan 0.000 0.435 116 E N -0.758 119.406 120.200 -0.058 0.000 2.072 116 E HA -0.190 4.166 4.350 0.009 0.000 0.191 116 E C 2.210 178.800 176.600 -0.015 0.000 0.985 116 E CA 0.842 57.195 56.400 -0.078 0.000 0.801 116 E CB -0.440 29.107 29.700 -0.254 0.000 0.750 116 E HN 0.272 nan 8.360 nan 0.000 0.452 117 L N 1.107 122.304 121.223 -0.044 0.000 2.056 117 L HA -0.121 4.225 4.340 0.009 0.000 0.207 117 L C 2.288 179.128 176.870 -0.050 0.000 1.078 117 L CA 1.209 56.047 54.840 -0.004 0.000 0.749 117 L CB -0.744 41.225 42.059 -0.150 0.000 0.901 117 L HN 0.095 nan 8.230 nan 0.000 0.433 118 L N -0.144 121.029 121.223 -0.083 0.000 2.042 118 L HA -0.203 4.142 4.340 0.009 0.000 0.210 118 L C 2.500 179.329 176.870 -0.068 0.000 1.076 118 L CA 2.203 56.940 54.840 -0.171 0.000 0.749 118 L CB -0.961 40.905 42.059 -0.322 0.000 0.893 118 L HN 0.509 nan 8.230 nan 0.000 0.432 119 E N -0.856 119.355 120.200 0.018 0.000 2.051 119 E HA -0.205 4.150 4.350 0.009 0.000 0.192 119 E C 2.246 178.890 176.600 0.073 0.000 0.991 119 E CA 1.976 58.439 56.400 0.105 0.000 0.799 119 E CB -0.744 29.017 29.700 0.101 0.000 0.748 119 E HN 0.597 nan 8.360 nan 0.000 0.449 120 C N 0.132 119.459 119.300 0.045 0.000 2.413 120 C HA -0.092 4.373 4.460 0.009 0.000 0.276 120 C C 2.662 177.654 174.990 0.003 0.000 1.248 120 C CA 0.851 59.885 59.018 0.026 0.000 1.742 120 C CB -1.064 26.691 27.740 0.025 0.000 2.017 120 C HN 0.491 nan 8.230 nan 0.000 0.481 121 I N 0.218 120.778 120.570 -0.017 0.000 2.226 121 I HA -0.219 3.956 4.170 0.009 0.000 0.245 121 I C 2.875 179.004 176.117 0.020 0.000 1.100 121 I CA 1.455 62.738 61.300 -0.029 0.000 1.374 121 I CB -0.578 37.374 38.000 -0.079 0.000 1.057 121 I HN 0.331 nan 8.210 nan 0.000 0.413 122 R N 0.703 121.249 120.500 0.077 0.000 2.120 122 R HA -0.159 4.187 4.340 0.009 0.000 0.234 122 R C 2.404 178.748 176.300 0.074 0.000 1.123 122 R CA 1.177 57.360 56.100 0.138 0.000 0.975 122 R CB 0.015 30.481 30.300 0.277 0.000 0.866 122 R HN 0.216 nan 8.270 nan 0.000 0.446 123 R N 0.480 121.012 120.500 0.053 0.000 2.073 123 R HA -0.096 4.250 4.340 0.009 0.000 0.229 123 R C 2.239 178.543 176.300 0.007 0.000 1.120 123 R CA 0.745 56.861 56.100 0.027 0.000 0.967 123 R CB -0.958 29.355 30.300 0.021 0.000 0.862 123 R HN 0.248 nan 8.270 nan 0.000 0.436 124 L N 0.979 122.206 121.223 0.007 0.000 2.046 124 L HA -0.045 4.301 4.340 0.009 0.000 0.208 124 L C 2.086 178.967 176.870 0.018 0.000 1.077 124 L CA 1.567 56.409 54.840 0.003 0.000 0.747 124 L CB -0.344 41.719 42.059 0.008 0.000 0.896 124 L HN 0.040 nan 8.230 nan 0.000 0.432 125 I N -0.457 120.128 120.570 0.025 0.000 2.315 125 I HA -0.262 3.914 4.170 0.009 0.000 0.248 125 I C 2.493 178.639 176.117 0.049 0.000 1.117 125 I CA 1.474 62.797 61.300 0.039 0.000 1.404 125 I CB -0.366 37.654 38.000 0.034 0.000 1.071 125 I HN 0.449 nan 8.210 nan 0.000 0.419 126 E N 1.075 121.295 120.200 0.035 0.000 2.058 126 E HA -0.206 4.149 4.350 0.009 0.000 0.194 126 E C 2.290 178.905 176.600 0.024 0.000 0.997 126 E CA 1.566 57.983 56.400 0.028 0.000 0.801 126 E CB 0.092 29.802 29.700 0.016 0.000 0.746 126 E HN 0.222 nan 8.360 nan 0.000 0.450 127 V N 1.331 121.243 119.914 -0.003 0.000 2.407 127 V HA -0.199 3.927 4.120 0.009 0.000 0.248 127 V C 1.142 177.262 176.094 0.044 0.000 1.055 127 V CA 2.029 64.300 62.300 -0.047 0.000 1.049 127 V CB -0.278 31.435 31.823 -0.183 0.000 0.662 127 V HN 0.278 nan 8.190 nan 0.000 0.455 128 D N -1.121 119.353 120.400 0.122 0.000 2.395 128 D HA 0.088 4.734 4.640 0.009 0.000 0.226 128 D C 1.648 178.129 176.300 0.301 0.000 1.146 128 D CA -0.034 54.151 54.000 0.308 0.000 0.830 128 D CB 0.341 41.275 40.800 0.223 0.000 0.958 128 D HN 0.204 nan 8.370 nan 0.000 0.501 129 K N 0.630 121.127 120.400 0.161 0.000 2.127 129 K HA -0.191 4.135 4.320 0.009 0.000 0.212 129 K C 1.008 177.675 176.600 0.111 0.000 1.050 129 K CA 1.334 57.689 56.287 0.114 0.000 0.929 129 K CB 0.121 32.660 32.500 0.066 0.000 0.715 129 K HN 0.020 nan 8.250 nan 0.000 0.457 130 D N -1.536 118.914 120.400 0.084 0.000 2.350 130 D HA -0.123 4.523 4.640 0.009 0.000 0.216 130 D C 1.020 177.267 176.300 -0.090 0.000 0.968 130 D CA 0.729 54.705 54.000 -0.039 0.000 0.894 130 D CB -0.143 40.572 40.800 -0.142 0.000 0.909 130 D HN 0.394 nan 8.370 nan 0.000 0.520 131 W N 0.564 121.866 121.300 0.004 0.000 2.905 131 W HA 0.092 4.759 4.660 0.010 0.000 0.251 131 W C 0.432 176.947 176.519 -0.007 0.000 1.305 131 W CA -0.066 57.274 57.345 -0.008 0.000 1.465 131 W CB 0.222 29.671 29.460 -0.019 0.000 1.122 131 W HN -0.316 nan 8.180 nan 0.000 0.659 132 V N 4.976 125.005 119.914 0.192 0.000 2.427 132 V HA 0.091 4.217 4.120 0.009 0.000 0.268 132 V C -1.276 174.878 176.094 0.101 0.000 1.046 132 V CA -1.812 60.564 62.300 0.127 0.000 0.970 132 V CB 0.101 31.983 31.823 0.098 0.000 1.001 132 V HN -0.240 nan 8.190 nan 0.000 0.476 133 P HA 0.128 nan 4.420 nan 0.000 0.270 133 P C -0.318 177.050 177.300 0.113 0.000 1.223 133 P CA -0.066 63.088 63.100 0.090 0.000 0.785 133 P CB 1.362 33.118 31.700 0.093 0.000 0.923 134 D N -0.332 120.122 120.400 0.089 0.000 2.423 134 D HA 0.129 4.775 4.640 0.009 0.000 0.212 134 D C 0.832 177.185 176.300 0.089 0.000 1.060 134 D CA 0.118 54.177 54.000 0.099 0.000 0.872 134 D CB -0.176 40.660 40.800 0.060 0.000 1.012 134 D HN 0.422 nan 8.370 nan 0.000 0.503 135 A N 1.124 123.985 122.820 0.069 0.000 2.561 135 A HA 0.379 4.705 4.320 0.009 0.000 0.234 135 A C 0.745 178.349 177.584 0.034 0.000 1.055 135 A CA 0.227 52.289 52.037 0.043 0.000 0.756 135 A CB 0.034 19.059 19.000 0.041 0.000 0.986 135 A HN 0.197 nan 8.150 nan 0.000 0.505 136 A N 1.568 124.366 122.820 -0.037 0.000 2.520 136 A HA 0.474 4.800 4.320 0.009 0.000 0.235 136 A C 1.809 179.355 177.584 -0.063 0.000 1.065 136 A CA 0.891 52.838 52.037 -0.151 0.000 0.764 136 A CB -0.653 18.256 19.000 -0.152 0.000 1.002 136 A HN 2.814 nan 8.150 nan 0.000 0.502 137 G N 0.866 109.606 108.800 -0.100 0.000 2.245 137 G HA2 -0.232 3.734 3.960 0.009 0.000 0.264 137 G HA3 -0.232 3.734 3.960 0.009 0.000 0.264 137 G C 0.690 175.757 174.900 0.278 0.000 0.985 137 G CA 1.509 46.692 45.100 0.138 0.000 0.625 137 G HN 2.150 nan 8.290 nan 0.000 0.536 138 T N -1.290 113.427 114.554 0.273 0.000 2.881 138 T HA 0.816 5.172 4.350 0.009 0.000 0.278 138 T C 0.273 175.158 174.700 0.308 0.000 0.982 138 T CA 0.781 63.024 62.100 0.239 0.000 0.989 138 T CB 2.116 71.080 68.868 0.159 0.000 1.058 138 T HN 1.908 nan 8.240 nan 0.000 0.529 139 S N -0.009 115.778 115.700 0.145 0.000 2.661 139 S HA 0.586 5.061 4.470 0.009 0.000 0.268 139 S C -1.789 172.792 174.600 -0.032 0.000 1.162 139 S CA -1.117 57.071 58.200 -0.021 0.000 0.817 139 S CB 1.032 64.043 63.200 -0.316 0.000 1.141 139 S HN 0.959 nan 8.310 nan 0.000 0.477 140 L N 1.742 122.895 121.223 -0.117 0.000 2.313 140 L HA 0.668 5.013 4.340 0.009 0.000 0.283 140 L C -1.346 175.507 176.870 -0.027 0.000 1.013 140 L CA -0.522 54.295 54.840 -0.038 0.000 0.816 140 L CB 1.203 43.246 42.059 -0.028 0.000 1.236 140 L HN 0.817 nan 8.230 nan 0.000 0.419 141 Y N 4.728 124.970 120.300 -0.097 0.000 2.313 141 Y HA 0.560 5.115 4.550 0.009 0.000 0.332 141 Y C -0.653 175.222 175.900 -0.043 0.000 1.071 141 Y CA -0.496 57.575 58.100 -0.049 0.000 1.169 141 Y CB 1.253 39.743 38.460 0.051 0.000 1.192 141 Y HN 0.372 nan 8.280 nan 0.000 0.487 142 V N 7.765 127.345 119.914 -0.558 0.000 2.328 142 V HA 0.373 4.499 4.120 0.009 0.000 0.278 142 V C -0.411 175.344 176.094 -0.566 0.000 1.021 142 V CA -0.802 61.245 62.300 -0.422 0.000 0.838 142 V CB 0.916 32.565 31.823 -0.291 0.000 0.999 142 V HN 0.567 nan 8.190 nan 0.000 0.447 143 R N 7.302 127.637 120.500 -0.274 0.000 2.423 143 R HA 0.492 4.837 4.340 0.009 0.000 0.293 143 R C -2.972 173.271 176.300 -0.095 0.000 1.196 143 R CA -2.101 53.922 56.100 -0.128 0.000 1.262 143 R CB 0.890 31.244 30.300 0.090 0.000 1.116 143 R HN 0.383 nan 8.270 nan 0.000 0.566 144 P HA 0.273 nan 4.420 nan 0.000 0.282 144 P C -1.125 176.043 177.300 -0.220 0.000 1.249 144 P CA -0.478 62.509 63.100 -0.189 0.000 0.806 144 P CB 1.612 33.211 31.700 -0.168 0.000 0.984 145 V N 3.037 122.681 119.914 -0.450 0.000 2.888 145 V HA 0.509 4.635 4.120 0.009 0.000 0.309 145 V C -0.961 174.884 176.094 -0.415 0.000 1.114 145 V CA -0.626 61.374 62.300 -0.500 0.000 0.940 145 V CB 2.259 33.464 31.823 -1.029 0.000 1.021 145 V HN 0.324 nan 8.190 nan 0.000 0.426 146 L N 5.953 127.087 121.223 -0.149 0.000 2.438 146 L HA 0.822 5.168 4.340 0.009 0.000 0.270 146 L C -0.871 176.030 176.870 0.052 0.000 0.972 146 L CA -0.159 54.679 54.840 -0.003 0.000 0.831 146 L CB 1.613 43.730 42.059 0.096 0.000 1.273 146 L HN 0.726 nan 8.230 nan 0.000 0.405 147 I N 1.045 121.675 120.570 0.100 0.000 2.730 147 I HA 0.865 5.040 4.170 0.009 0.000 0.298 147 I C 0.212 176.393 176.117 0.106 0.000 1.089 147 I CA -0.876 60.489 61.300 0.109 0.000 1.041 147 I CB 2.267 40.353 38.000 0.143 0.000 1.235 147 I HN 0.706 nan 8.210 nan 0.000 0.423 148 G N 2.007 110.861 108.800 0.089 0.000 2.442 148 G HA2 0.188 4.154 3.960 0.009 0.000 0.249 148 G HA3 0.188 4.154 3.960 0.009 0.000 0.249 148 G C -0.291 174.669 174.900 0.101 0.000 1.263 148 G CA -0.181 44.973 45.100 0.090 0.000 0.846 148 G HN 0.765 nan 8.290 nan 0.000 0.555 149 N N 0.269 119.032 118.700 0.105 0.000 2.646 149 N HA 0.096 4.842 4.740 0.009 0.000 0.303 149 N C -0.678 174.862 175.510 0.051 0.000 1.921 149 N CA -0.455 52.646 53.050 0.084 0.000 0.872 149 N CB 0.814 39.355 38.487 0.091 0.000 1.327 149 N HN 0.495 nan 8.380 nan 0.000 0.492 150 E N 1.184 121.410 120.200 0.043 0.000 2.152 150 E HA 0.260 4.615 4.350 0.009 0.000 0.285 150 E C -2.067 174.486 176.600 -0.079 0.000 1.043 150 E CA -2.153 54.244 56.400 -0.004 0.000 0.839 150 E CB 0.968 30.688 29.700 0.034 0.000 1.069 150 E HN 0.206 nan 8.360 nan 0.000 0.399 151 P HA 0.062 nan 4.420 nan 0.000 0.220 151 P C -0.927 176.157 177.300 -0.360 0.000 1.778 151 P CA -0.042 62.735 63.100 -0.539 0.000 0.912 151 P CB 0.184 31.253 31.700 -1.052 0.000 1.861 152 S N 0.595 116.200 115.700 -0.159 0.000 2.614 152 S HA 0.347 4.822 4.470 0.009 0.000 0.288 152 S C 0.810 175.380 174.600 -0.049 0.000 1.137 152 S CA -0.680 57.467 58.200 -0.089 0.000 0.992 152 S CB 0.908 64.080 63.200 -0.048 0.000 1.026 152 S HN 0.054 nan 8.310 nan 0.000 0.486 153 L N 3.605 124.791 121.223 -0.060 0.000 2.675 153 L HA 0.181 4.527 4.340 0.009 0.000 0.238 153 L C 1.471 178.429 176.870 0.146 0.000 1.155 153 L CA 0.123 54.946 54.840 -0.028 0.000 0.881 153 L CB -0.835 41.191 42.059 -0.054 0.000 1.008 153 L HN 0.726 nan 8.230 nan 0.000 0.443 154 G N -0.058 108.795 108.800 0.089 0.000 2.370 154 G HA2 0.337 4.303 3.960 0.009 0.000 0.272 154 G HA3 0.337 4.303 3.960 0.009 0.000 0.272 154 G C -0.039 174.876 174.900 0.026 0.000 1.208 154 G CA -0.340 44.779 45.100 0.032 0.000 0.856 154 G HN -0.062 nan 8.290 nan 0.000 0.500 155 V N 3.100 122.874 119.914 -0.232 0.000 2.153 155 V HA 0.235 4.361 4.120 0.009 0.000 0.250 155 V C 0.635 176.630 176.094 -0.165 0.000 1.334 155 V CA 0.003 62.042 62.300 -0.434 0.000 1.249 155 V CB -1.205 30.183 31.823 -0.726 0.000 1.371 155 V HN 0.863 nan 8.190 nan 0.000 0.498 156 S N 2.086 117.759 115.700 -0.045 0.000 2.841 156 S HA 0.581 5.056 4.470 0.009 0.000 0.318 156 S C -0.424 174.183 174.600 0.012 0.000 1.127 156 S CA -0.863 57.324 58.200 -0.022 0.000 0.883 156 S CB 1.535 64.729 63.200 -0.009 0.000 1.271 156 S HN 0.477 nan 8.310 nan 0.000 0.567 157 Q N 1.261 121.069 119.800 0.013 0.000 2.304 157 Q HA 0.364 4.710 4.340 0.009 0.000 0.260 157 Q C -2.490 173.547 176.000 0.061 0.000 0.965 157 Q CA -1.730 54.087 55.803 0.025 0.000 0.898 157 Q CB 0.175 28.925 28.738 0.020 0.000 1.196 157 Q HN 0.345 nan 8.270 nan 0.000 0.402 158 P HA 0.086 nan 4.420 nan 0.000 0.272 158 P C -0.663 176.787 177.300 0.251 0.000 1.230 158 P CA -0.007 63.171 63.100 0.130 0.000 0.788 158 P CB 0.673 32.445 31.700 0.120 0.000 0.949 159 R N 0.455 121.090 120.500 0.225 0.000 2.476 159 R HA 0.253 4.599 4.340 0.009 0.000 0.276 159 R C 0.370 176.703 176.300 0.055 0.000 0.941 159 R CA -0.001 56.205 56.100 0.176 0.000 1.088 159 R CB 0.617 30.922 30.300 0.008 0.000 1.216 159 R HN 0.359 nan 8.270 nan 0.000 0.533 160 R N 0.273 120.898 120.500 0.210 0.000 2.538 160 R HA 0.600 4.946 4.340 0.009 0.000 0.292 160 R C -1.496 174.974 176.300 0.285 0.000 1.008 160 R CA -0.303 55.889 56.100 0.153 0.000 0.896 160 R CB 2.213 32.529 30.300 0.026 0.000 1.187 160 R HN 0.060 nan 8.270 nan 0.000 0.440 161 A N 2.657 125.701 122.820 0.372 0.000 2.524 161 A HA 0.891 5.217 4.320 0.009 0.000 0.286 161 A C -1.902 175.806 177.584 0.207 0.000 1.203 161 A CA -0.601 51.572 52.037 0.227 0.000 0.736 161 A CB 1.822 20.871 19.000 0.081 0.000 1.322 161 A HN 0.491 nan 8.150 nan 0.000 0.424 162 L N -0.460 120.886 121.223 0.205 0.000 2.565 162 L HA 0.685 5.031 4.340 0.009 0.000 0.261 162 L C -1.899 175.134 176.870 0.271 0.000 0.932 162 L CA -0.162 54.827 54.840 0.249 0.000 0.878 162 L CB 1.848 44.030 42.059 0.206 0.000 1.333 162 L HN 0.825 nan 8.230 nan 0.000 0.409 163 L N 5.215 126.598 121.223 0.266 0.000 2.365 163 L HA 0.835 5.181 4.340 0.009 0.000 0.273 163 L C -1.477 175.451 176.870 0.097 0.000 1.000 163 L CA -0.549 54.348 54.840 0.095 0.000 0.819 163 L CB 1.511 43.559 42.059 -0.019 0.000 1.284 163 L HN 0.733 nan 8.230 nan 0.000 0.418 164 F N 3.018 122.917 119.950 -0.086 0.000 2.654 164 F HA 0.819 5.351 4.527 0.008 0.000 0.308 164 F C -1.844 173.897 175.800 -0.097 0.000 1.108 164 F CA -0.975 56.957 58.000 -0.113 0.000 0.957 164 F CB 1.414 40.346 39.000 -0.113 0.000 1.309 164 F HN 0.066 nan 8.300 nan 0.000 0.446 165 V N 3.450 123.429 119.914 0.109 0.000 2.709 165 V HA 0.676 4.801 4.120 0.009 0.000 0.308 165 V C -0.229 175.955 176.094 0.151 0.000 1.062 165 V CA -0.769 61.550 62.300 0.031 0.000 0.901 165 V CB 1.809 33.604 31.823 -0.046 0.000 1.003 165 V HN 0.892 nan 8.190 nan 0.000 0.425 166 I N 2.346 123.026 120.570 0.183 0.000 2.785 166 I HA 0.810 4.985 4.170 0.009 0.000 0.302 166 I C -1.298 174.953 176.117 0.223 0.000 1.069 166 I CA -1.028 60.453 61.300 0.301 0.000 1.045 166 I CB 2.318 40.605 38.000 0.478 0.000 1.236 166 I HN 0.385 nan 8.210 nan 0.000 0.429 167 L N 3.879 125.227 121.223 0.207 0.000 2.401 167 L HA 0.787 5.132 4.340 0.009 0.000 0.266 167 L C -1.078 175.736 176.870 -0.092 0.000 0.991 167 L CA -0.610 54.251 54.840 0.036 0.000 0.818 167 L CB 2.130 44.172 42.059 -0.029 0.000 1.321 167 L HN 0.872 nan 8.230 nan 0.000 0.413 168 C N 0.204 119.411 119.300 -0.156 0.000 2.701 168 C HA 0.611 5.077 4.460 0.009 0.000 0.336 168 C C -2.743 172.158 174.990 -0.148 0.000 1.123 168 C CA -2.033 56.788 59.018 -0.328 0.000 1.326 168 C CB 1.760 29.058 27.740 -0.737 0.000 1.833 168 C HN 0.481 nan 8.230 nan 0.000 0.473 169 P HA 0.329 nan 4.420 nan 0.000 0.271 169 P C -0.299 176.991 177.300 -0.017 0.000 1.216 169 P CA 0.504 63.613 63.100 0.016 0.000 0.776 169 P CB 1.328 33.092 31.700 0.107 0.000 0.881 170 V N 0.425 120.359 119.914 0.035 0.000 2.680 170 V HA 0.871 4.996 4.120 0.009 0.000 0.309 170 V C 0.301 176.442 176.094 0.079 0.000 1.052 170 V CA -0.744 61.594 62.300 0.062 0.000 0.908 170 V CB 1.511 33.415 31.823 0.136 0.000 1.001 170 V HN 0.670 nan 8.190 nan 0.000 0.431 171 G N 1.786 110.630 108.800 0.072 0.000 2.557 171 G HA2 0.662 4.628 3.960 0.009 0.000 0.292 171 G HA3 0.662 4.628 3.960 0.009 0.000 0.292 171 G C 0.242 175.194 174.900 0.088 0.000 1.237 171 G CA -0.394 44.748 45.100 0.070 0.000 0.978 171 G HN 1.633 nan 8.290 nan 0.000 0.498 172 A N -1.280 121.587 122.820 0.079 0.000 2.448 172 A HA 0.343 4.668 4.320 0.009 0.000 0.239 172 A C 0.290 177.904 177.584 0.049 0.000 1.080 172 A CA 0.197 52.286 52.037 0.086 0.000 0.779 172 A CB 0.228 19.272 19.000 0.073 0.000 1.026 172 A HN 0.859 nan 8.150 nan 0.000 0.499 173 Y N -0.459 119.736 120.300 -0.176 0.000 2.483 173 Y HA 0.441 4.996 4.550 0.009 0.000 0.258 173 Y C -0.363 175.195 175.900 -0.570 0.000 1.083 173 Y CA 0.108 57.945 58.100 -0.438 0.000 1.283 173 Y CB 0.447 38.501 38.460 -0.677 0.000 1.178 173 Y HN 0.561 nan 8.280 nan 0.000 0.515 174 F N 0.568 120.622 119.950 0.174 0.000 2.643 174 F HA 0.495 5.028 4.527 0.009 0.000 0.314 174 F C -2.125 173.702 175.800 0.045 0.000 1.096 174 F CA -2.387 55.667 58.000 0.090 0.000 0.953 174 F CB 0.981 40.049 39.000 0.113 0.000 1.345 174 F HN -0.266 nan 8.300 nan 0.000 0.468 175 P HA 0.264 nan 4.420 nan 0.000 0.282 175 P C -0.538 176.824 177.300 0.103 0.000 1.287 175 P CA -0.345 62.824 63.100 0.114 0.000 0.792 175 P CB 0.538 32.279 31.700 0.069 0.000 1.163 176 G N -1.419 107.409 108.800 0.047 0.000 2.343 176 G HA2 0.359 4.324 3.960 0.009 0.000 0.254 176 G HA3 0.359 4.324 3.960 0.009 0.000 0.254 176 G C 0.920 175.824 174.900 0.007 0.000 1.277 176 G CA 0.175 45.287 45.100 0.021 0.000 0.909 176 G HN 0.900 nan 8.290 nan 0.000 0.502 177 G N 0.573 109.373 108.800 0.001 0.000 2.160 177 G HA2 0.051 4.017 3.960 0.009 0.000 0.251 177 G HA3 0.051 4.017 3.960 0.009 0.000 0.251 177 G C 0.475 175.348 174.900 -0.046 0.000 1.008 177 G CA 0.993 46.079 45.100 -0.023 0.000 0.724 177 G HN 2.143 nan 8.290 nan 0.000 0.514 178 S N -2.312 113.353 115.700 -0.057 0.000 2.672 178 S HA 0.931 5.406 4.470 0.009 0.000 0.271 178 S C -0.586 173.856 174.600 -0.264 0.000 1.171 178 S CA 0.163 58.293 58.200 -0.118 0.000 0.817 178 S CB 2.866 66.025 63.200 -0.069 0.000 1.150 178 S HN 1.917 nan 8.310 nan 0.000 0.478 179 V N -2.480 117.216 119.914 -0.363 0.000 3.178 179 V HA 0.895 5.021 4.120 0.009 0.000 0.302 179 V C -1.110 174.751 176.094 -0.389 0.000 1.262 179 V CA -0.668 61.175 62.300 -0.761 0.000 1.030 179 V CB 1.300 32.571 31.823 -0.920 0.000 1.074 179 V HN 1.083 nan 8.190 nan 0.000 0.438 180 T N 3.746 118.130 114.554 -0.284 0.000 2.812 180 T HA 0.633 4.988 4.350 0.009 0.000 0.282 180 T C -2.725 171.964 174.700 -0.018 0.000 0.990 180 T CA -0.976 61.083 62.100 -0.069 0.000 0.960 180 T CB 1.879 70.780 68.868 0.054 0.000 0.948 180 T HN 0.877 nan 8.240 nan 0.000 0.438 181 P HA 0.344 nan 4.420 nan 0.000 0.271 181 P C -0.702 176.581 177.300 -0.028 0.000 1.244 181 P CA -0.396 62.638 63.100 -0.110 0.000 0.793 181 P CB 0.658 32.156 31.700 -0.336 0.000 0.984 182 V N -3.023 116.990 119.914 0.166 0.000 2.962 182 V HA 0.688 4.814 4.120 0.009 0.000 0.313 182 V C -0.253 176.034 176.094 0.321 0.000 1.099 182 V CA -1.016 61.426 62.300 0.236 0.000 0.971 182 V CB 1.465 33.407 31.823 0.198 0.000 1.028 182 V HN 0.691 nan 8.190 nan 0.000 0.430 183 S N 3.323 119.169 115.700 0.242 0.000 2.541 183 S HA 0.844 5.319 4.470 0.009 0.000 0.283 183 S C -0.565 174.071 174.600 0.061 0.000 1.196 183 S CA -0.758 57.505 58.200 0.106 0.000 1.062 183 S CB 1.113 64.338 63.200 0.041 0.000 1.009 183 S HN 0.814 nan 8.310 nan 0.000 0.502 184 L N 2.222 123.457 121.223 0.021 0.000 2.346 184 L HA 0.565 4.911 4.340 0.009 0.000 0.274 184 L C -0.828 176.023 176.870 -0.032 0.000 1.007 184 L CA -1.168 53.666 54.840 -0.010 0.000 0.818 184 L CB 1.644 43.692 42.059 -0.017 0.000 1.284 184 L HN 0.552 nan 8.230 nan 0.000 0.424 185 L N 2.916 124.097 121.223 -0.070 0.000 2.275 185 L HA 0.714 5.060 4.340 0.009 0.000 0.288 185 L C -0.200 176.606 176.870 -0.106 0.000 1.046 185 L CA -0.135 54.663 54.840 -0.069 0.000 0.805 185 L CB 1.192 43.199 42.059 -0.087 0.000 1.193 185 L HN 0.685 nan 8.230 nan 0.000 0.426 186 A N 4.124 126.931 122.820 -0.021 0.000 2.409 186 A HA 0.605 4.931 4.320 0.009 0.000 0.300 186 A C -1.294 176.352 177.584 0.104 0.000 1.273 186 A CA -0.504 51.536 52.037 0.006 0.000 0.774 186 A CB 0.292 19.314 19.000 0.036 0.000 1.144 186 A HN 0.647 nan 8.150 nan 0.000 0.472 187 D N 3.368 123.782 120.400 0.022 0.000 2.620 187 D HA 0.486 5.131 4.640 0.009 0.000 0.252 187 D C -2.220 174.082 176.300 0.004 0.000 1.207 187 D CA -1.727 52.292 54.000 0.031 0.000 0.884 187 D CB 2.334 43.164 40.800 0.051 0.000 1.262 187 D HN 0.116 nan 8.370 nan 0.000 0.552 188 P HA -0.033 nan 4.420 nan 0.000 0.223 188 P C 1.066 178.330 177.300 -0.060 0.000 1.144 188 P CA 0.936 63.937 63.100 -0.164 0.000 0.783 188 P CB 0.263 31.709 31.700 -0.423 0.000 0.771 189 A N -1.318 121.460 122.820 -0.069 0.000 1.927 189 A HA -0.177 4.149 4.320 0.009 0.000 0.220 189 A C 0.814 178.200 177.584 -0.331 0.000 1.185 189 A CA 1.414 53.331 52.037 -0.201 0.000 0.639 189 A CB -1.247 17.621 19.000 -0.219 0.000 0.820 189 A HN 0.168 nan 8.150 nan 0.000 0.451 190 F N -0.471 119.533 119.950 0.090 0.000 2.458 190 F HA 0.528 5.060 4.527 0.008 0.000 0.336 190 F C -0.143 175.859 175.800 0.337 0.000 1.114 190 F CA -0.906 57.217 58.000 0.205 0.000 0.987 190 F CB 1.639 40.779 39.000 0.233 0.000 1.130 190 F HN -0.077 nan 8.300 nan 0.000 0.458 191 I N 3.924 124.811 120.570 0.529 0.000 2.378 191 I HA 0.326 4.501 4.170 0.009 0.000 0.291 191 I C 0.871 177.202 176.117 0.358 0.000 0.992 191 I CA -0.449 61.141 61.300 0.483 0.000 1.154 191 I CB 1.702 39.964 38.000 0.436 0.000 1.315 191 I HN 0.732 nan 8.210 nan 0.000 0.448 192 R N 4.703 125.299 120.500 0.159 0.000 2.080 192 R HA 0.342 4.687 4.340 0.009 0.000 0.222 192 R C 0.436 176.639 176.300 -0.162 0.000 1.107 192 R CA 0.948 56.832 56.100 -0.360 0.000 0.980 192 R CB 0.508 30.149 30.300 -1.098 0.000 0.879 192 R HN 0.754 nan 8.270 nan 0.000 0.439 193 A N -0.986 121.822 122.820 -0.020 0.000 2.569 193 A HA 0.475 4.801 4.320 0.009 0.000 0.290 193 A C -2.024 175.693 177.584 0.221 0.000 1.136 193 A CA -0.805 51.256 52.037 0.040 0.000 0.710 193 A CB 0.986 19.931 19.000 -0.092 0.000 1.303 193 A HN 0.329 nan 8.150 nan 0.000 0.413 194 W N 0.538 121.841 121.300 0.005 0.000 2.992 194 W HA 0.559 5.227 4.660 0.013 0.000 0.342 194 W C -1.386 175.122 176.519 -0.018 0.000 1.176 194 W CA -0.519 56.895 57.345 0.116 0.000 1.118 194 W CB 1.605 31.171 29.460 0.177 0.000 1.457 194 W HN 0.567 nan 8.180 nan 0.000 0.573 195 V N 3.242 123.094 119.914 -0.104 0.000 2.529 195 V HA 0.290 4.415 4.120 0.009 0.000 0.292 195 V C 1.098 177.316 176.094 0.207 0.000 1.028 195 V CA 2.252 64.528 62.300 -0.040 0.000 1.074 195 V CB 0.386 32.157 31.823 -0.087 0.000 0.958 195 V HN 0.985 nan 8.190 nan 0.000 0.481 196 G N 3.654 112.528 108.800 0.124 0.000 2.157 196 G HA2 -0.161 3.805 3.960 0.009 0.000 0.248 196 G HA3 -0.161 3.805 3.960 0.009 0.000 0.248 196 G C 0.533 175.530 174.900 0.162 0.000 0.979 196 G CA 0.204 45.392 45.100 0.146 0.000 0.650 196 G HN 1.260 nan 8.290 nan 0.000 0.529 197 G N -1.437 107.467 108.800 0.172 0.000 2.582 197 G HA2 0.541 4.506 3.960 0.009 0.000 0.232 197 G HA3 0.541 4.506 3.960 0.009 0.000 0.232 197 G C 0.753 175.741 174.900 0.148 0.000 1.458 197 G CA 0.671 45.866 45.100 0.159 0.000 1.062 197 G HN 1.076 nan 8.290 nan 0.000 0.566 198 V N -0.012 119.987 119.914 0.141 0.000 3.199 198 V HA 0.357 4.483 4.120 0.009 0.000 0.331 198 V C 1.879 178.090 176.094 0.195 0.000 1.446 198 V CA 0.767 63.215 62.300 0.245 0.000 1.120 198 V CB 0.233 32.148 31.823 0.153 0.000 1.051 198 V HN 0.820 nan 8.190 nan 0.000 0.495 199 G N 1.427 110.250 108.800 0.039 0.000 2.535 199 G HA2 -0.232 3.734 3.960 0.009 0.000 0.218 199 G HA3 -0.232 3.734 3.960 0.009 0.000 0.218 199 G C 0.855 175.687 174.900 -0.114 0.000 1.122 199 G CA 0.905 45.965 45.100 -0.066 0.000 0.769 199 G HN 0.831 nan 8.290 nan 0.000 0.549 200 N N -1.684 116.905 118.700 -0.184 0.000 2.313 200 N HA 0.217 4.963 4.740 0.009 0.000 0.207 200 N C -0.695 174.502 175.510 -0.521 0.000 1.141 200 N CA -0.416 52.419 53.050 -0.359 0.000 0.830 200 N CB 0.037 38.260 38.487 -0.439 0.000 1.008 200 N HN 0.285 nan 8.380 nan 0.000 0.481 201 Y N 0.225 120.491 120.300 -0.057 0.000 2.536 201 Y HA 0.315 4.872 4.550 0.010 0.000 0.347 201 Y C -0.018 175.856 175.900 -0.043 0.000 1.000 201 Y CA -1.358 56.712 58.100 -0.051 0.000 1.051 201 Y CB 1.641 40.081 38.460 -0.033 0.000 1.259 201 Y HN -0.155 nan 8.280 nan 0.000 0.468 202 K N 3.847 124.289 120.400 0.071 0.000 2.222 202 K HA 0.410 4.736 4.320 0.009 0.000 0.243 202 K C -1.570 175.005 176.600 -0.042 0.000 1.160 202 K CA 0.048 56.287 56.287 -0.079 0.000 1.090 202 K CB -0.556 31.729 32.500 -0.358 0.000 1.694 202 K HN 0.614 nan 8.250 nan 0.000 0.361 203 L N 1.453 122.797 121.223 0.201 0.000 2.325 203 L HA 0.365 4.710 4.340 0.009 0.000 0.278 203 L C 1.683 178.843 176.870 0.483 0.000 1.023 203 L CA -0.912 54.086 54.840 0.263 0.000 0.811 203 L CB 1.646 43.809 42.059 0.174 0.000 1.249 203 L HN 0.531 nan 8.230 nan 0.000 0.431 204 G N 1.799 110.875 108.800 0.460 0.000 2.505 204 G HA2 -0.253 3.713 3.960 0.009 0.000 0.220 204 G HA3 -0.253 3.713 3.960 0.009 0.000 0.220 204 G C 1.389 176.502 174.900 0.355 0.000 1.145 204 G CA 1.029 46.369 45.100 0.401 0.000 0.761 204 G HN 0.929 nan 8.290 nan 0.000 0.571 205 G N 0.522 109.464 108.800 0.237 0.000 2.485 205 G HA2 -0.269 3.697 3.960 0.009 0.000 0.221 205 G HA3 -0.269 3.697 3.960 0.009 0.000 0.221 205 G C 1.636 176.607 174.900 0.118 0.000 1.115 205 G CA 1.105 46.299 45.100 0.157 0.000 0.751 205 G HN 0.602 nan 8.290 nan 0.000 0.567 206 N N -0.886 117.886 118.700 0.121 0.000 2.223 206 N HA -0.096 4.649 4.740 0.009 0.000 0.185 206 N C 1.764 177.078 175.510 -0.325 0.000 1.016 206 N CA 1.079 54.043 53.050 -0.144 0.000 0.863 206 N CB -0.142 38.169 38.487 -0.294 0.000 0.983 206 N HN 0.470 nan 8.380 nan 0.000 0.429 207 Y N 0.310 120.640 120.300 0.050 0.000 2.301 207 Y HA 0.184 4.739 4.550 0.009 0.000 0.295 207 Y C 2.640 178.561 175.900 0.036 0.000 1.119 207 Y CA 0.453 58.580 58.100 0.044 0.000 1.162 207 Y CB -0.947 37.571 38.460 0.098 0.000 1.046 207 Y HN -0.044 nan 8.280 nan 0.000 0.538 208 G N 1.695 110.607 108.800 0.186 0.000 2.624 208 G HA2 -0.290 3.675 3.960 0.009 0.000 0.221 208 G HA3 -0.290 3.675 3.960 0.009 0.000 0.221 208 G C -0.662 174.288 174.900 0.082 0.000 1.169 208 G CA 1.352 46.521 45.100 0.115 0.000 0.771 208 G HN 0.324 nan 8.290 nan 0.000 0.598 209 P HA 0.042 nan 4.420 nan 0.000 0.234 209 P C 1.799 179.127 177.300 0.047 0.000 1.167 209 P CA 1.640 64.774 63.100 0.056 0.000 0.763 209 P CB -0.079 31.656 31.700 0.057 0.000 0.835 210 T N -4.906 109.681 114.554 0.055 0.000 3.054 210 T HA 0.011 4.367 4.350 0.009 0.000 0.259 210 T C 1.708 176.470 174.700 0.104 0.000 1.092 210 T CA 0.282 62.460 62.100 0.130 0.000 1.121 210 T CB -1.155 67.809 68.868 0.159 0.000 0.912 210 T HN -0.137 nan 8.240 nan 0.000 0.489 211 V N 1.648 121.609 119.914 0.077 0.000 2.332 211 V HA -0.113 4.013 4.120 0.009 0.000 0.248 211 V C 2.532 178.633 176.094 0.012 0.000 1.055 211 V CA 1.752 64.087 62.300 0.057 0.000 1.038 211 V CB -0.944 30.913 31.823 0.058 0.000 0.651 211 V HN 0.424 nan 8.190 nan 0.000 0.450 212 L N 0.124 121.335 121.223 -0.020 0.000 1.976 212 L HA -0.110 4.235 4.340 0.009 0.000 0.209 212 L C 2.397 179.177 176.870 -0.149 0.000 1.071 212 L CA 1.928 56.733 54.840 -0.059 0.000 0.746 212 L CB -0.585 41.443 42.059 -0.051 0.000 0.890 212 L HN 0.127 nan 8.230 nan 0.000 0.432 213 V N -0.296 119.438 119.914 -0.301 0.000 2.392 213 V HA -0.319 3.806 4.120 0.009 0.000 0.249 213 V C 2.620 178.600 176.094 -0.191 0.000 1.059 213 V CA 1.846 63.885 62.300 -0.435 0.000 1.051 213 V CB -0.810 30.691 31.823 -0.536 0.000 0.658 213 V HN 0.595 nan 8.190 nan 0.000 0.455 214 Q N 0.298 120.058 119.800 -0.067 0.000 2.084 214 Q HA -0.212 4.133 4.340 0.009 0.000 0.202 214 Q C 2.240 178.226 176.000 -0.023 0.000 0.978 214 Q CA 1.865 57.658 55.803 -0.016 0.000 0.844 214 Q CB -0.400 28.369 28.738 0.051 0.000 0.898 214 Q HN 0.701 nan 8.270 nan 0.000 0.426 215 Q N -0.336 119.452 119.800 -0.021 0.000 2.084 215 Q HA -0.211 4.134 4.340 0.009 0.000 0.202 215 Q C 1.887 177.878 176.000 -0.015 0.000 0.978 215 Q CA 1.515 57.313 55.803 -0.009 0.000 0.844 215 Q CB -0.156 28.581 28.738 -0.001 0.000 0.898 215 Q HN 0.364 nan 8.270 nan 0.000 0.426 216 E N 0.860 121.038 120.200 -0.037 0.000 2.204 216 E HA -0.136 4.219 4.350 0.009 0.000 0.195 216 E C 1.609 178.196 176.600 -0.022 0.000 0.990 216 E CA 1.277 57.665 56.400 -0.020 0.000 0.821 216 E CB -0.149 29.538 29.700 -0.021 0.000 0.750 216 E HN 0.330 nan 8.360 nan 0.000 0.477 217 A N 0.208 123.000 122.820 -0.046 0.000 1.929 217 A HA -0.013 4.312 4.320 0.009 0.000 0.216 217 A C 2.246 179.822 177.584 -0.014 0.000 1.176 217 A CA 1.101 53.111 52.037 -0.044 0.000 0.628 217 A CB -0.481 18.476 19.000 -0.071 0.000 0.816 217 A HN 0.337 nan 8.150 nan 0.000 0.444 218 L N -0.896 120.324 121.223 -0.005 0.000 2.131 218 L HA -0.085 4.260 4.340 0.009 0.000 0.206 218 L C 2.575 179.451 176.870 0.010 0.000 1.087 218 L CA 1.433 56.278 54.840 0.008 0.000 0.767 218 L CB -0.329 41.737 42.059 0.012 0.000 0.917 218 L HN 0.393 nan 8.230 nan 0.000 0.441 219 K N 0.114 120.519 120.400 0.008 0.000 2.097 219 K HA -0.138 4.187 4.320 0.009 0.000 0.206 219 K C 2.164 178.772 176.600 0.012 0.000 1.049 219 K CA 1.034 57.328 56.287 0.012 0.000 0.933 219 K CB 0.125 32.634 32.500 0.014 0.000 0.717 219 K HN 0.124 nan 8.250 nan 0.000 0.442 220 R N -0.775 119.730 120.500 0.009 0.000 2.307 220 R HA -0.021 4.324 4.340 0.009 0.000 0.199 220 R C 0.944 177.250 176.300 0.010 0.000 1.000 220 R CA 0.966 57.071 56.100 0.009 0.000 1.023 220 R CB 0.352 30.656 30.300 0.006 0.000 0.908 220 R HN 0.573 nan 8.270 nan 0.000 0.473 221 G N 0.171 108.978 108.800 0.012 0.000 2.159 221 G HA2 -0.242 3.724 3.960 0.009 0.000 0.227 221 G HA3 -0.242 3.724 3.960 0.009 0.000 0.227 221 G C 0.271 175.183 174.900 0.020 0.000 0.986 221 G CA 0.007 45.117 45.100 0.016 0.000 0.651 221 G HN 0.320 nan 8.290 nan 0.000 0.523 222 C N -0.514 118.794 119.300 0.014 0.000 2.380 222 C HA 0.737 5.202 4.460 0.009 0.000 0.393 222 C C 1.562 176.570 174.990 0.029 0.000 1.284 222 C CA -0.121 58.908 59.018 0.019 0.000 2.033 222 C CB 1.499 29.239 27.740 -0.000 0.000 2.165 222 C HN 0.526 nan 8.230 nan 0.000 0.540 223 E N -0.727 119.500 120.200 0.044 0.000 2.453 223 E HA 0.095 4.450 4.350 0.009 0.000 0.211 223 E C -0.087 176.543 176.600 0.051 0.000 0.897 223 E CA 0.318 56.751 56.400 0.054 0.000 1.063 223 E CB 0.415 30.164 29.700 0.083 0.000 1.080 223 E HN 0.577 nan 8.360 nan 0.000 0.512 224 Q N 0.285 120.107 119.800 0.036 0.000 2.553 224 Q HA 0.447 4.793 4.340 0.009 0.000 0.293 224 Q C -0.868 175.101 176.000 -0.052 0.000 1.038 224 Q CA -0.783 55.037 55.803 0.028 0.000 0.777 224 Q CB 2.588 31.366 28.738 0.068 0.000 1.487 224 Q HN -0.114 nan 8.270 nan 0.000 0.426 225 V N 1.828 121.673 119.914 -0.115 0.000 2.398 225 V HA 0.311 4.437 4.120 0.009 0.000 0.286 225 V C -0.506 175.319 176.094 -0.449 0.000 1.026 225 V CA -0.769 61.302 62.300 -0.382 0.000 0.868 225 V CB 1.428 32.803 31.823 -0.747 0.000 0.982 225 V HN 0.594 nan 8.190 nan 0.000 0.443 226 L N 5.889 126.883 121.223 -0.381 0.000 2.257 226 L HA 0.540 4.886 4.340 0.009 0.000 0.290 226 L C -0.867 175.787 176.870 -0.360 0.000 1.044 226 L CA -0.167 54.531 54.840 -0.236 0.000 0.810 226 L CB 0.557 42.547 42.059 -0.115 0.000 1.193 226 L HN 0.624 nan 8.230 nan 0.000 0.425 227 W N 6.410 127.726 121.300 0.025 0.000 2.345 227 W HA 0.457 5.122 4.660 0.009 0.000 0.308 227 W C -0.395 176.156 176.519 0.054 0.000 1.273 227 W CA -0.277 57.097 57.345 0.048 0.000 1.243 227 W CB 0.358 29.841 29.460 0.038 0.000 1.260 227 W HN 0.351 nan 8.180 nan 0.000 0.509 228 L N 3.865 125.217 121.223 0.215 0.000 2.343 228 L HA 0.530 4.875 4.340 0.009 0.000 0.275 228 L C -0.621 176.407 176.870 0.263 0.000 1.056 228 L CA -1.305 53.637 54.840 0.171 0.000 0.804 228 L CB 1.072 43.164 42.059 0.056 0.000 1.203 228 L HN 0.381 nan 8.230 nan 0.000 0.440 229 Y N 0.704 121.052 120.300 0.080 0.000 2.581 229 Y HA 0.649 5.204 4.550 0.009 0.000 0.345 229 Y C 0.361 176.270 175.900 0.017 0.000 1.036 229 Y CA 0.134 58.255 58.100 0.034 0.000 1.042 229 Y CB 1.993 40.438 38.460 -0.025 0.000 1.289 229 Y HN 0.751 nan 8.280 nan 0.000 0.471 230 G N 4.029 112.216 108.800 -1.021 0.000 2.894 230 G HA2 -0.220 3.746 3.960 0.009 0.000 0.247 230 G HA3 -0.220 3.746 3.960 0.009 0.000 0.247 230 G C -2.048 172.761 174.900 -0.152 0.000 1.442 230 G CA -0.391 44.313 45.100 -0.661 0.000 0.897 230 G HN 0.647 nan 8.290 nan 0.000 0.550 231 P HA 0.028 nan 4.420 nan 0.000 0.223 231 P C 0.587 177.873 177.300 -0.023 0.000 1.151 231 P CA 1.898 65.002 63.100 0.006 0.000 0.787 231 P CB -0.074 31.609 31.700 -0.028 0.000 0.788 232 D N -1.954 118.432 120.400 -0.025 0.000 2.358 232 D HA 0.025 4.671 4.640 0.009 0.000 0.224 232 D C -0.228 176.074 176.300 0.004 0.000 1.123 232 D CA -0.423 53.526 54.000 -0.084 0.000 0.833 232 D CB -1.342 39.440 40.800 -0.031 0.000 0.946 232 D HN 0.318 nan 8.370 nan 0.000 0.505 233 H N 0.716 119.799 119.070 0.023 0.000 2.591 233 H HA -0.188 4.374 4.556 0.009 0.000 0.325 233 H C -0.275 175.069 175.328 0.026 0.000 1.096 233 H CA -0.108 55.968 56.048 0.046 0.000 1.108 233 H CB -1.416 28.401 29.762 0.091 0.000 1.590 233 H HN 0.499 nan 8.280 nan 0.000 0.399 234 Q N 0.906 120.804 119.800 0.164 0.000 2.293 234 Q HA 0.441 4.786 4.340 0.009 0.000 0.251 234 Q C -0.301 175.757 176.000 0.097 0.000 0.930 234 Q CA -0.919 54.947 55.803 0.105 0.000 0.893 234 Q CB 1.535 30.335 28.738 0.104 0.000 1.215 234 Q HN 0.189 nan 8.270 nan 0.000 0.425 235 L N 2.853 124.092 121.223 0.027 0.000 2.367 235 L HA 0.114 4.460 4.340 0.009 0.000 0.275 235 L C 1.337 178.208 176.870 0.002 0.000 1.129 235 L CA 0.601 55.444 54.840 0.005 0.000 0.839 235 L CB 1.125 43.146 42.059 -0.064 0.000 1.133 235 L HN 1.052 nan 8.230 nan 0.000 0.453 236 T N -0.784 113.799 114.554 0.047 0.000 3.234 236 T HA 0.380 4.735 4.350 0.009 0.000 0.235 236 T C 0.289 174.992 174.700 0.004 0.000 0.971 236 T CA -0.199 61.906 62.100 0.009 0.000 1.292 236 T CB 0.232 69.121 68.868 0.035 0.000 0.994 236 T HN 0.483 nan 8.240 nan 0.000 0.412 237 E N -0.120 120.149 120.200 0.115 0.000 2.430 237 E HA 0.577 4.932 4.350 0.009 0.000 0.279 237 E C -1.820 174.952 176.600 0.286 0.000 1.003 237 E CA -0.987 55.491 56.400 0.130 0.000 0.801 237 E CB 2.836 32.586 29.700 0.084 0.000 1.313 237 E HN 0.052 nan 8.360 nan 0.000 0.459 238 V N 2.406 122.448 119.914 0.212 0.000 2.192 238 V HA 0.437 4.563 4.120 0.009 0.000 0.264 238 V C 0.724 176.979 176.094 0.269 0.000 1.155 238 V CA 0.418 62.834 62.300 0.193 0.000 1.005 238 V CB -0.579 31.306 31.823 0.103 0.000 1.201 238 V HN 0.958 nan 8.190 nan 0.000 0.468 239 G N 3.951 113.076 108.800 0.542 0.000 2.552 239 G HA2 -0.300 3.666 3.960 0.009 0.000 0.265 239 G HA3 -0.300 3.666 3.960 0.009 0.000 0.265 239 G C 0.622 175.699 174.900 0.294 0.000 1.234 239 G CA 0.113 45.535 45.100 0.538 0.000 0.944 239 G HN 1.187 nan 8.290 nan 0.000 0.568 240 T N -1.191 113.505 114.554 0.237 0.000 3.953 240 T HA 0.541 4.896 4.350 0.009 0.000 0.236 240 T C 0.501 175.277 174.700 0.128 0.000 0.861 240 T CA 1.246 63.470 62.100 0.206 0.000 0.909 240 T CB -0.733 68.263 68.868 0.214 0.000 1.240 240 T HN 0.653 nan 8.240 nan 0.000 0.683 241 M N 1.260 120.935 119.600 0.125 0.000 2.471 241 M HA 0.338 4.824 4.480 0.009 0.000 0.284 241 M C -1.131 175.226 176.300 0.096 0.000 1.203 241 M CA -0.798 54.560 55.300 0.098 0.000 0.915 241 M CB 2.275 34.931 32.600 0.095 0.000 1.734 241 M HN 0.029 nan 8.290 nan 0.000 0.485 242 N N 1.505 120.265 118.700 0.100 0.000 2.518 242 N HA 0.432 5.177 4.740 0.009 0.000 0.283 242 N C -1.171 174.399 175.510 0.101 0.000 1.119 242 N CA -0.362 52.732 53.050 0.073 0.000 0.983 242 N CB 1.742 40.286 38.487 0.095 0.000 1.139 242 N HN 0.464 nan 8.380 nan 0.000 0.465 243 I N 1.921 122.467 120.570 -0.040 0.000 2.440 243 I HA 0.435 4.610 4.170 0.009 0.000 0.294 243 I C -1.165 174.779 176.117 -0.288 0.000 0.995 243 I CA -0.328 60.917 61.300 -0.091 0.000 1.306 243 I CB 0.150 38.083 38.000 -0.112 0.000 1.407 243 I HN 0.270 nan 8.210 nan 0.000 0.501 244 F N 5.453 125.079 119.950 -0.540 0.000 2.576 244 F HA 0.687 5.220 4.527 0.009 0.000 0.313 244 F C -0.576 174.799 175.800 -0.708 0.000 1.078 244 F CA -0.705 56.876 58.000 -0.698 0.000 0.921 244 F CB 2.116 40.439 39.000 -1.127 0.000 1.232 244 F HN 0.072 nan 8.300 nan 0.000 0.459 245 V N 2.738 122.454 119.914 -0.330 0.000 2.638 245 V HA 0.309 4.434 4.120 0.009 0.000 0.306 245 V C -1.695 174.342 176.094 -0.095 0.000 1.052 245 V CA -0.971 61.130 62.300 -0.331 0.000 0.885 245 V CB 2.061 33.437 31.823 -0.744 0.000 0.999 245 V HN 0.555 nan 8.190 nan 0.000 0.424 246 Y N 6.988 127.271 120.300 -0.028 0.000 2.388 246 Y HA 0.754 5.310 4.550 0.009 0.000 0.328 246 Y C -0.996 175.027 175.900 0.205 0.000 0.963 246 Y CA -1.439 56.725 58.100 0.107 0.000 1.240 246 Y CB 1.110 39.675 38.460 0.174 0.000 1.118 246 Y HN 0.783 nan 8.280 nan 0.000 0.484 247 W N 3.046 124.298 121.300 -0.081 0.000 3.005 247 W HA 0.637 5.303 4.660 0.009 0.000 0.343 247 W C -1.887 174.565 176.519 -0.112 0.000 1.243 247 W CA -1.618 55.657 57.345 -0.117 0.000 1.186 247 W CB 0.316 29.777 29.460 0.003 0.000 1.453 247 W HN 0.272 nan 8.180 nan 0.000 0.575 248 T N 2.515 117.049 114.554 -0.032 0.000 2.806 248 T HA 0.233 4.588 4.350 0.009 0.000 0.290 248 T C -0.260 174.163 174.700 -0.461 0.000 0.966 248 T CA 0.216 62.219 62.100 -0.161 0.000 1.060 248 T CB 0.399 69.188 68.868 -0.131 0.000 0.927 248 T HN 0.458 nan 8.240 nan 0.000 0.485 249 H N 1.565 120.305 119.070 -0.550 0.000 2.430 249 H HA 0.188 4.749 4.556 0.009 0.000 0.359 249 H C 1.275 176.318 175.328 -0.476 0.000 1.672 249 H CA -0.136 55.480 56.048 -0.719 0.000 1.445 249 H CB 0.644 30.207 29.762 -0.331 0.000 1.642 249 H HN 0.712 nan 8.280 nan 0.000 0.593 250 E N -0.719 118.845 120.200 -1.060 0.000 2.427 250 E HA -0.079 4.276 4.350 0.009 0.000 0.196 250 E C 0.424 176.791 176.600 -0.388 0.000 1.028 250 E CA 0.902 56.912 56.400 -0.649 0.000 0.864 250 E CB 0.181 29.494 29.700 -0.645 0.000 0.813 250 E HN 0.605 nan 8.360 nan 0.000 0.514 251 D N -0.878 119.338 120.400 -0.306 0.000 2.328 251 D HA 0.049 4.694 4.640 0.009 0.000 0.221 251 D C 1.204 177.465 176.300 -0.064 0.000 1.072 251 D CA 0.552 54.489 54.000 -0.106 0.000 0.850 251 D CB 0.214 41.022 40.800 0.013 0.000 0.922 251 D HN 0.134 nan 8.370 nan 0.000 0.516 252 G N -0.527 108.214 108.800 -0.098 0.000 2.159 252 G HA2 -0.236 3.730 3.960 0.009 0.000 0.256 252 G HA3 -0.236 3.730 3.960 0.009 0.000 0.256 252 G C 0.024 174.910 174.900 -0.024 0.000 0.977 252 G CA 0.242 45.302 45.100 -0.067 0.000 0.652 252 G HN 0.390 nan 8.290 nan 0.000 0.531 253 V N 1.440 121.361 119.914 0.011 0.000 2.427 253 V HA 0.657 4.782 4.120 0.009 0.000 0.286 253 V C 0.634 176.764 176.094 0.060 0.000 1.034 253 V CA -0.919 61.413 62.300 0.054 0.000 0.893 253 V CB 1.674 33.554 31.823 0.094 0.000 0.982 253 V HN 0.475 nan 8.190 nan 0.000 0.452 254 L N 6.033 127.296 121.223 0.067 0.000 2.410 254 L HA 0.502 4.848 4.340 0.009 0.000 0.273 254 L C 0.104 177.088 176.870 0.189 0.000 1.144 254 L CA 0.576 55.445 54.840 0.049 0.000 0.863 254 L CB -0.050 42.001 42.059 -0.015 0.000 1.140 254 L HN 0.959 nan 8.230 nan 0.000 0.463 255 E N 3.919 124.268 120.200 0.249 0.000 2.445 255 E HA 0.540 4.896 4.350 0.009 0.000 0.279 255 E C -1.811 175.088 176.600 0.498 0.000 1.018 255 E CA -1.109 55.543 56.400 0.419 0.000 0.816 255 E CB 1.346 31.265 29.700 0.365 0.000 1.356 255 E HN 0.442 nan 8.360 nan 0.000 0.462 256 L N 1.743 123.292 121.223 0.543 0.000 2.305 256 L HA 0.651 4.996 4.340 0.009 0.000 0.284 256 L C -1.435 175.615 176.870 0.300 0.000 1.013 256 L CA -0.777 54.356 54.840 0.489 0.000 0.819 256 L CB 1.565 44.019 42.059 0.657 0.000 1.227 256 L HN 0.554 nan 8.230 nan 0.000 0.417 257 V N 4.634 124.595 119.914 0.077 0.000 2.914 257 V HA 0.844 4.970 4.120 0.009 0.000 0.314 257 V C -0.831 175.084 176.094 -0.298 0.000 1.084 257 V CA 0.030 62.288 62.300 -0.070 0.000 0.963 257 V CB 2.443 34.229 31.823 -0.061 0.000 1.025 257 V HN 0.951 nan 8.190 nan 0.000 0.432 258 T N 5.981 120.313 114.554 -0.371 0.000 2.956 258 T HA 0.583 4.939 4.350 0.009 0.000 0.312 258 T C -3.078 171.397 174.700 -0.374 0.000 1.151 258 T CA -1.325 60.413 62.100 -0.603 0.000 1.024 258 T CB 2.186 70.324 68.868 -1.216 0.000 1.140 258 T HN 0.561 nan 8.240 nan 0.000 0.473 259 P HA 0.202 nan 4.420 nan 0.000 0.265 259 P C -2.539 174.644 177.300 -0.195 0.000 1.187 259 P CA -0.641 62.332 63.100 -0.211 0.000 0.766 259 P CB -0.150 31.439 31.700 -0.185 0.000 0.820 260 P HA 0.125 nan 4.420 nan 0.000 0.274 260 P C -0.133 177.087 177.300 -0.132 0.000 1.246 260 P CA -0.058 62.968 63.100 -0.123 0.000 0.795 260 P CB 0.393 32.039 31.700 -0.091 0.000 1.006 261 L N 2.272 123.423 121.223 -0.120 0.000 2.672 261 L HA 0.058 4.404 4.340 0.009 0.000 0.238 261 L C 1.298 178.091 176.870 -0.128 0.000 1.392 261 L CA 0.053 54.815 54.840 -0.130 0.000 1.238 261 L CB -1.119 40.869 42.059 -0.118 0.000 1.548 261 L HN 0.417 nan 8.230 nan 0.000 0.423 262 N N 0.417 119.036 118.700 -0.135 0.000 2.512 262 N HA -0.074 4.671 4.740 0.009 0.000 0.183 262 N C 1.269 176.692 175.510 -0.145 0.000 1.073 262 N CA 0.981 53.953 53.050 -0.130 0.000 0.911 262 N CB 0.251 38.655 38.487 -0.139 0.000 0.964 262 N HN 0.441 nan 8.380 nan 0.000 0.447 263 G N -1.489 107.207 108.800 -0.173 0.000 2.253 263 G HA2 -0.237 3.728 3.960 0.009 0.000 0.209 263 G HA3 -0.237 3.728 3.960 0.009 0.000 0.209 263 G C 0.473 175.257 174.900 -0.193 0.000 0.997 263 G CA 0.128 45.123 45.100 -0.176 0.000 0.640 263 G HN 0.241 nan 8.290 nan 0.000 0.496 264 V N 1.605 121.368 119.914 -0.251 0.000 3.647 264 V HA 0.403 4.528 4.120 0.009 0.000 0.279 264 V C 0.604 176.549 176.094 -0.248 0.000 1.314 264 V CA 0.422 62.541 62.300 -0.301 0.000 1.125 264 V CB 0.144 31.626 31.823 -0.569 0.000 0.907 264 V HN 0.346 nan 8.190 nan 0.000 0.434 265 I N 0.599 121.040 120.570 -0.215 0.000 2.603 265 I HA 0.406 4.582 4.170 0.009 0.000 0.300 265 I C -0.411 175.603 176.117 -0.171 0.000 1.017 265 I CA -1.176 60.016 61.300 -0.181 0.000 1.098 265 I CB 1.908 39.806 38.000 -0.169 0.000 1.279 265 I HN -0.072 nan 8.210 nan 0.000 0.437 266 L N 7.617 128.757 121.223 -0.138 0.000 2.290 266 L HA 0.426 4.772 4.340 0.009 0.000 0.284 266 L C -2.066 174.740 176.870 -0.105 0.000 1.078 266 L CA -1.885 52.882 54.840 -0.122 0.000 0.815 266 L CB 1.026 43.042 42.059 -0.072 0.000 1.162 266 L HN 0.245 nan 8.230 nan 0.000 0.435 267 P HA 0.058 nan 4.420 nan 0.000 0.238 267 P C 0.295 177.555 177.300 -0.068 0.000 1.729 267 P CA -0.087 62.953 63.100 -0.101 0.000 1.055 267 P CB -0.116 31.511 31.700 -0.122 0.000 1.980 268 G N 0.907 109.684 108.800 -0.038 0.000 2.391 268 G HA2 -0.014 3.952 3.960 0.009 0.000 0.234 268 G HA3 -0.014 3.952 3.960 0.009 0.000 0.234 268 G C 1.349 176.238 174.900 -0.018 0.000 1.284 268 G CA -0.440 44.654 45.100 -0.009 0.000 0.873 268 G HN 0.154 nan 8.290 nan 0.000 0.549 269 V N 2.859 122.762 119.914 -0.018 0.000 2.379 269 V HA -0.158 3.968 4.120 0.009 0.000 0.245 269 V C 2.924 179.015 176.094 -0.004 0.000 1.044 269 V CA 1.485 63.758 62.300 -0.046 0.000 1.036 269 V CB -0.461 31.341 31.823 -0.035 0.000 0.664 269 V HN 0.559 nan 8.190 nan 0.000 0.453 270 V N 0.267 120.215 119.914 0.057 0.000 2.358 270 V HA -0.254 3.872 4.120 0.009 0.000 0.246 270 V C 2.562 178.633 176.094 -0.037 0.000 1.047 270 V CA 2.313 64.630 62.300 0.028 0.000 1.035 270 V CB -0.831 30.977 31.823 -0.024 0.000 0.658 270 V HN 0.524 nan 8.190 nan 0.000 0.452 271 R N 0.136 120.665 120.500 0.048 0.000 2.097 271 R HA -0.314 4.032 4.340 0.009 0.000 0.236 271 R C 2.429 178.812 176.300 0.139 0.000 1.135 271 R CA 2.559 58.787 56.100 0.213 0.000 0.934 271 R CB -0.415 29.998 30.300 0.189 0.000 0.846 271 R HN 0.489 nan 8.270 nan 0.000 0.431 272 Q N 0.554 120.366 119.800 0.021 0.000 2.045 272 Q HA -0.146 4.199 4.340 0.009 0.000 0.206 272 Q C 2.075 178.049 176.000 -0.042 0.000 0.991 272 Q CA 2.802 58.590 55.803 -0.024 0.000 0.851 272 Q CB -0.406 28.275 28.738 -0.094 0.000 0.911 272 Q HN 0.374 nan 8.270 nan 0.000 0.418 273 S N 0.123 115.732 115.700 -0.151 0.000 2.359 273 S HA -0.137 4.339 4.470 0.009 0.000 0.224 273 S C 1.852 176.449 174.600 -0.006 0.000 1.035 273 S CA 1.431 59.514 58.200 -0.195 0.000 1.018 273 S CB -0.453 62.535 63.200 -0.352 0.000 0.876 273 S HN 0.411 nan 8.310 nan 0.000 0.448 274 L N 1.011 122.119 121.223 -0.192 0.000 2.079 274 L HA -0.109 4.236 4.340 0.009 0.000 0.210 274 L C 2.210 178.987 176.870 -0.155 0.000 1.081 274 L CA 0.732 55.276 54.840 -0.493 0.000 0.752 274 L CB -0.679 40.786 42.059 -0.990 0.000 0.896 274 L HN 0.294 nan 8.230 nan 0.000 0.433 275 L N -0.343 120.906 121.223 0.044 0.000 2.027 275 L HA -0.178 4.167 4.340 0.009 0.000 0.206 275 L C 2.346 179.253 176.870 0.063 0.000 1.074 275 L CA 1.686 56.597 54.840 0.117 0.000 0.745 275 L CB -1.306 40.827 42.059 0.123 0.000 0.898 275 L HN 0.290 nan 8.230 nan 0.000 0.433 276 D N -0.136 120.324 120.400 0.099 0.000 2.106 276 D HA -0.237 4.409 4.640 0.009 0.000 0.191 276 D C 2.348 178.658 176.300 0.018 0.000 0.997 276 D CA 1.402 55.489 54.000 0.145 0.000 0.834 276 D CB -0.177 40.868 40.800 0.408 0.000 0.956 276 D HN 0.267 nan 8.370 nan 0.000 0.448 277 M N 0.696 120.289 119.600 -0.013 0.000 2.065 277 M HA -0.168 4.317 4.480 0.009 0.000 0.259 277 M C 2.459 178.275 176.300 -0.806 0.000 1.069 277 M CA 1.775 56.835 55.300 -0.400 0.000 1.110 277 M CB -0.388 32.019 32.600 -0.322 0.000 1.328 277 M HN -0.009 nan 8.290 nan 0.000 0.405 278 A N 0.004 122.536 122.820 -0.480 0.000 1.883 278 A HA -0.275 4.051 4.320 0.009 0.000 0.217 278 A C 2.018 179.452 177.584 -0.249 0.000 1.186 278 A CA 2.191 54.024 52.037 -0.340 0.000 0.624 278 A CB -0.945 18.139 19.000 0.140 0.000 0.822 278 A HN 0.563 nan 8.150 nan 0.000 0.444 279 Q N -0.430 119.292 119.800 -0.130 0.000 2.135 279 Q HA -0.153 4.192 4.340 0.009 0.000 0.204 279 Q C 1.936 177.891 176.000 -0.076 0.000 0.981 279 Q CA 2.653 58.414 55.803 -0.070 0.000 0.856 279 Q CB -0.808 27.921 28.738 -0.015 0.000 0.902 279 Q HN 0.568 nan 8.270 nan 0.000 0.425 280 T N -0.199 114.280 114.554 -0.124 0.000 2.614 280 T HA -0.156 4.200 4.350 0.009 0.000 0.263 280 T C 1.017 175.754 174.700 0.063 0.000 1.055 280 T CA 1.364 63.428 62.100 -0.061 0.000 1.162 280 T CB -0.534 68.268 68.868 -0.110 0.000 0.863 280 T HN 0.442 nan 8.240 nan 0.000 0.414 281 W N 1.021 122.283 121.300 -0.064 0.000 2.292 281 W HA -0.059 4.607 4.660 0.010 0.000 0.304 281 W C 2.146 178.590 176.519 -0.125 0.000 1.228 281 W CA 1.041 58.327 57.345 -0.099 0.000 1.241 281 W CB -1.583 27.792 29.460 -0.142 0.000 1.142 281 W HN 0.580 nan 8.180 nan 0.000 0.520 282 G N 0.133 108.965 108.800 0.052 0.000 2.203 282 G HA2 -0.373 3.592 3.960 0.009 0.000 0.263 282 G HA3 -0.373 3.592 3.960 0.009 0.000 0.263 282 G C 0.859 175.742 174.900 -0.028 0.000 1.012 282 G CA 0.754 45.846 45.100 -0.015 0.000 0.749 282 G HN 0.447 nan 8.290 nan 0.000 0.512 283 E N -1.300 118.844 120.200 -0.093 0.000 2.442 283 E HA 0.367 4.722 4.350 0.009 0.000 0.195 283 E C 0.680 177.389 176.600 0.182 0.000 1.030 283 E CA 0.793 57.215 56.400 0.037 0.000 0.869 283 E CB 0.106 29.891 29.700 0.141 0.000 0.857 283 E HN 0.890 nan 8.360 nan 0.000 0.505 284 F N -2.549 117.526 119.950 0.209 0.000 2.807 284 F HA 0.369 4.902 4.527 0.009 0.000 0.316 284 F C -0.905 175.016 175.800 0.203 0.000 1.162 284 F CA -1.597 56.530 58.000 0.211 0.000 0.910 284 F CB 0.844 40.018 39.000 0.290 0.000 1.314 284 F HN -0.423 nan 8.300 nan 0.000 0.454 285 R N 1.750 122.528 120.500 0.463 0.000 2.449 285 R HA 0.554 4.899 4.340 0.009 0.000 0.296 285 R C -1.646 174.908 176.300 0.423 0.000 1.047 285 R CA -0.150 56.143 56.100 0.321 0.000 1.018 285 R CB 0.751 31.196 30.300 0.242 0.000 0.962 285 R HN 0.650 nan 8.270 nan 0.000 0.428 286 V N 5.895 125.969 119.914 0.267 0.000 2.448 286 V HA 0.478 4.603 4.120 0.009 0.000 0.295 286 V C -0.435 175.759 176.094 0.167 0.000 1.025 286 V CA -0.571 61.894 62.300 0.274 0.000 0.859 286 V CB 1.572 33.508 31.823 0.188 0.000 0.988 286 V HN 0.596 nan 8.190 nan 0.000 0.431 287 V N 4.293 124.293 119.914 0.144 0.000 3.087 287 V HA 0.569 4.695 4.120 0.009 0.000 0.306 287 V C -1.128 174.968 176.094 0.003 0.000 1.187 287 V CA -0.463 61.875 62.300 0.065 0.000 0.999 287 V CB 2.805 34.660 31.823 0.054 0.000 1.049 287 V HN 0.976 nan 8.190 nan 0.000 0.431 288 E N 4.792 124.977 120.200 -0.025 0.000 2.092 288 E HA 0.625 4.981 4.350 0.009 0.000 0.271 288 E C -0.566 175.999 176.600 -0.057 0.000 0.919 288 E CA -0.431 55.926 56.400 -0.073 0.000 0.760 288 E CB 1.701 31.357 29.700 -0.074 0.000 1.106 288 E HN 0.519 nan 8.360 nan 0.000 0.408 289 R N 1.769 122.228 120.500 -0.069 0.000 2.764 289 R HA 0.352 4.698 4.340 0.009 0.000 0.270 289 R C -0.949 175.324 176.300 -0.045 0.000 1.014 289 R CA -0.563 55.515 56.100 -0.038 0.000 0.904 289 R CB 1.807 32.100 30.300 -0.011 0.000 1.236 289 R HN 0.394 nan 8.270 nan 0.000 0.466 290 T N 2.763 117.310 114.554 -0.012 0.000 2.919 290 T HA 0.356 4.711 4.350 0.009 0.000 0.302 290 T C 0.147 174.864 174.700 0.028 0.000 1.031 290 T CA 0.117 62.214 62.100 -0.006 0.000 1.127 290 T CB 0.215 69.093 68.868 0.017 0.000 0.952 290 T HN 0.270 nan 8.240 nan 0.000 0.540 291 I N 2.872 123.443 120.570 0.001 0.000 2.436 291 I HA 0.388 4.564 4.170 0.009 0.000 0.289 291 I C 0.551 176.689 176.117 0.035 0.000 1.010 291 I CA -0.874 60.440 61.300 0.022 0.000 1.098 291 I CB 2.065 39.995 38.000 -0.117 0.000 1.266 291 I HN 0.647 nan 8.210 nan 0.000 0.434 292 T N 2.700 117.304 114.554 0.084 0.000 2.918 292 T HA 0.367 4.722 4.350 0.009 0.000 0.286 292 T C 1.014 175.734 174.700 0.033 0.000 1.026 292 T CA -0.888 61.245 62.100 0.054 0.000 1.031 292 T CB 1.835 70.735 68.868 0.054 0.000 1.046 292 T HN 0.385 nan 8.240 nan 0.000 0.479 293 M N 1.145 120.731 119.600 -0.023 0.000 2.149 293 M HA -0.055 4.431 4.480 0.009 0.000 0.261 293 M C 2.178 178.463 176.300 -0.025 0.000 1.064 293 M CA 1.620 56.852 55.300 -0.113 0.000 1.102 293 M CB -1.212 31.196 32.600 -0.320 0.000 1.369 293 M HN 0.870 nan 8.290 nan 0.000 0.408 294 K N 0.548 120.956 120.400 0.012 0.000 2.001 294 K HA -0.236 4.090 4.320 0.009 0.000 0.214 294 K C 1.885 178.523 176.600 0.063 0.000 1.050 294 K CA 1.866 58.174 56.287 0.035 0.000 0.934 294 K CB -0.153 32.359 32.500 0.020 0.000 0.718 294 K HN 0.447 nan 8.250 nan 0.000 0.443 295 Q N 0.333 120.195 119.800 0.102 0.000 2.135 295 Q HA -0.197 4.149 4.340 0.009 0.000 0.204 295 Q C 2.211 178.364 176.000 0.256 0.000 0.981 295 Q CA 1.496 57.399 55.803 0.165 0.000 0.856 295 Q CB -0.163 28.757 28.738 0.304 0.000 0.902 295 Q HN 0.277 nan 8.270 nan 0.000 0.425 296 L N 0.443 121.809 121.223 0.239 0.000 2.056 296 L HA -0.132 4.213 4.340 0.009 0.000 0.207 296 L C 1.940 178.895 176.870 0.141 0.000 1.078 296 L CA 1.381 56.358 54.840 0.229 0.000 0.749 296 L CB -0.263 41.835 42.059 0.065 0.000 0.901 296 L HN 0.182 nan 8.230 nan 0.000 0.433 297 L N -0.669 120.603 121.223 0.083 0.000 1.994 297 L HA -0.244 4.102 4.340 0.009 0.000 0.208 297 L C 2.816 179.730 176.870 0.072 0.000 1.071 297 L CA 1.757 56.641 54.840 0.074 0.000 0.745 297 L CB -0.616 41.488 42.059 0.076 0.000 0.892 297 L HN 0.301 nan 8.230 nan 0.000 0.431 298 R N 0.175 120.711 120.500 0.059 0.000 2.105 298 R HA -0.200 4.146 4.340 0.009 0.000 0.239 298 R C 2.248 178.563 176.300 0.024 0.000 1.135 298 R CA 1.495 57.611 56.100 0.027 0.000 0.967 298 R CB -0.201 30.095 30.300 -0.007 0.000 0.861 298 R HN 0.379 nan 8.270 nan 0.000 0.442 299 A N 0.992 123.851 122.820 0.065 0.000 1.898 299 A HA -0.105 4.221 4.320 0.009 0.000 0.216 299 A C 2.190 179.829 177.584 0.092 0.000 1.181 299 A CA 1.009 53.089 52.037 0.072 0.000 0.620 299 A CB -0.437 18.704 19.000 0.236 0.000 0.819 299 A HN 0.322 nan 8.150 nan 0.000 0.442 300 L N -0.223 121.065 121.223 0.109 0.000 2.012 300 L HA -0.260 4.085 4.340 0.009 0.000 0.210 300 L C 2.782 179.696 176.870 0.073 0.000 1.073 300 L CA 2.092 56.988 54.840 0.094 0.000 0.748 300 L CB -0.694 41.418 42.059 0.088 0.000 0.891 300 L HN 0.752 nan 8.230 nan 0.000 0.431 301 E N 0.269 120.503 120.200 0.058 0.000 2.106 301 E HA -0.217 4.139 4.350 0.009 0.000 0.192 301 E C 1.589 178.206 176.600 0.028 0.000 0.984 301 E CA 1.222 57.649 56.400 0.044 0.000 0.806 301 E CB -0.245 29.477 29.700 0.036 0.000 0.750 301 E HN 0.518 nan 8.360 nan 0.000 0.458 302 E N 0.295 120.505 120.200 0.016 0.000 2.481 302 E HA 0.054 4.410 4.350 0.009 0.000 0.195 302 E C 0.870 177.472 176.600 0.003 0.000 1.047 302 E CA 0.321 56.719 56.400 -0.003 0.000 0.867 302 E CB 0.286 29.967 29.700 -0.031 0.000 0.858 302 E HN 0.533 nan 8.360 nan 0.000 0.513 303 G N 2.412 111.227 108.800 0.025 0.000 2.160 303 G HA2 -0.348 3.618 3.960 0.009 0.000 0.251 303 G HA3 -0.348 3.618 3.960 0.009 0.000 0.251 303 G C 0.784 175.699 174.900 0.025 0.000 1.008 303 G CA 0.420 45.540 45.100 0.034 0.000 0.724 303 G HN 0.277 nan 8.290 nan 0.000 0.514 304 R N -0.943 119.569 120.500 0.020 0.000 2.299 304 R HA 0.228 4.574 4.340 0.009 0.000 0.197 304 R C 0.764 177.118 176.300 0.090 0.000 0.971 304 R CA 0.337 56.438 56.100 0.002 0.000 1.030 304 R CB 0.548 30.796 30.300 -0.087 0.000 0.932 304 R HN 0.345 nan 8.270 nan 0.000 0.477 305 V N 1.604 121.605 119.914 0.144 0.000 2.432 305 V HA 0.159 4.284 4.120 0.009 0.000 0.275 305 V C 0.997 177.163 176.094 0.119 0.000 1.043 305 V CA -0.097 62.324 62.300 0.201 0.000 0.925 305 V CB 1.544 33.488 31.823 0.202 0.000 0.985 305 V HN 0.220 nan 8.190 nan 0.000 0.466 306 R N 2.575 123.140 120.500 0.108 0.000 2.084 306 R HA 0.318 4.663 4.340 0.009 0.000 0.209 306 R C -0.086 176.320 176.300 0.178 0.000 1.173 306 R CA 0.297 56.454 56.100 0.095 0.000 1.053 306 R CB 0.535 30.831 30.300 -0.006 0.000 0.948 306 R HN 0.690 nan 8.270 nan 0.000 0.460 307 E N 0.479 120.849 120.200 0.284 0.000 2.314 307 E HA 0.440 4.796 4.350 0.009 0.000 0.272 307 E C -1.569 175.243 176.600 0.354 0.000 0.884 307 E CA -0.649 55.949 56.400 0.331 0.000 0.753 307 E CB 3.380 33.318 29.700 0.396 0.000 1.213 307 E HN -0.186 nan 8.360 nan 0.000 0.432 308 V N 3.072 123.181 119.914 0.326 0.000 2.638 308 V HA 0.673 4.799 4.120 0.009 0.000 0.306 308 V C -1.065 175.232 176.094 0.338 0.000 1.052 308 V CA -0.763 61.650 62.300 0.189 0.000 0.885 308 V CB 0.863 32.718 31.823 0.053 0.000 0.999 308 V HN 0.692 nan 8.190 nan 0.000 0.424 309 F N 1.476 121.479 119.950 0.089 0.000 2.807 309 F HA 0.921 5.454 4.527 0.009 0.000 0.316 309 F C -0.103 175.773 175.800 0.126 0.000 1.162 309 F CA -0.794 57.259 58.000 0.088 0.000 0.910 309 F CB 1.141 40.177 39.000 0.059 0.000 1.314 309 F HN 0.691 nan 8.300 nan 0.000 0.454 310 G N -0.045 108.894 108.800 0.233 0.000 2.511 310 G HA2 0.648 4.614 3.960 0.009 0.000 0.318 310 G HA3 0.648 4.614 3.960 0.009 0.000 0.318 310 G C -1.569 173.455 174.900 0.207 0.000 1.210 310 G CA -0.657 44.542 45.100 0.165 0.000 0.969 310 G HN 1.118 nan 8.290 nan 0.000 0.484 311 S N -1.218 114.577 115.700 0.158 0.000 2.568 311 S HA 0.946 5.422 4.470 0.009 0.000 0.302 311 S C -0.111 174.517 174.600 0.047 0.000 1.082 311 S CA -0.255 57.981 58.200 0.060 0.000 1.009 311 S CB 2.147 65.337 63.200 -0.016 0.000 1.069 311 S HN 2.020 nan 8.310 nan 0.000 0.500 312 G N 0.014 108.810 108.800 -0.006 0.000 2.377 312 G HA2 0.401 4.367 3.960 0.009 0.000 0.297 312 G HA3 0.401 4.367 3.960 0.009 0.000 0.297 312 G C -0.036 174.835 174.900 -0.049 0.000 1.547 312 G CA -0.361 44.731 45.100 -0.014 0.000 0.833 312 G HN 0.585 nan 8.290 nan 0.000 0.583 313 T N 1.018 115.565 114.554 -0.012 0.000 3.007 313 T HA 0.093 4.449 4.350 0.009 0.000 0.270 313 T C 2.574 177.231 174.700 -0.071 0.000 1.107 313 T CA 2.046 64.153 62.100 0.012 0.000 1.118 313 T CB -0.041 68.904 68.868 0.128 0.000 0.889 313 T HN 0.979 nan 8.240 nan 0.000 0.506 314 A N 1.079 123.776 122.820 -0.205 0.000 1.898 314 A HA -0.056 4.269 4.320 0.009 0.000 0.216 314 A C 2.405 179.700 177.584 -0.483 0.000 1.181 314 A CA 1.474 53.282 52.037 -0.382 0.000 0.620 314 A CB -0.658 18.037 19.000 -0.509 0.000 0.819 314 A HN 0.780 nan 8.150 nan 0.000 0.442 315 C N -4.383 114.614 119.300 -0.505 0.000 3.911 315 C HA 0.466 4.931 4.460 0.009 0.000 0.318 315 C C 1.157 176.064 174.990 -0.138 0.000 1.643 315 C CA 0.351 59.057 59.018 -0.520 0.000 1.845 315 C CB 0.332 27.400 27.740 -1.120 0.000 2.981 315 C HN 0.545 nan 8.230 nan 0.000 0.656 316 Q N 1.006 120.735 119.800 -0.120 0.000 2.446 316 Q HA -0.245 4.100 4.340 0.009 0.000 0.184 316 Q C 0.293 176.266 176.000 -0.046 0.000 2.887 316 Q CA 2.752 58.503 55.803 -0.087 0.000 0.208 316 Q CB -2.165 26.526 28.738 -0.079 0.000 0.206 316 Q HN 1.209 nan 8.270 nan 0.000 0.395 317 V N -1.139 118.795 119.914 0.032 0.000 2.656 317 V HA 0.753 4.879 4.120 0.009 0.000 0.307 317 V C -0.286 175.915 176.094 0.177 0.000 1.051 317 V CA -0.666 61.667 62.300 0.056 0.000 0.893 317 V CB 2.321 34.091 31.823 -0.089 0.000 0.999 317 V HN 0.565 nan 8.190 nan 0.000 0.426 318 C N 6.321 125.756 119.300 0.224 0.000 2.432 318 C HA 0.717 5.183 4.460 0.009 0.000 0.334 318 C C -2.850 172.297 174.990 0.261 0.000 1.155 318 C CA -1.451 57.741 59.018 0.289 0.000 1.335 318 C CB 1.634 29.554 27.740 0.300 0.000 1.964 318 C HN 0.860 nan 8.230 nan 0.000 0.444 319 P HA 0.248 nan 4.420 nan 0.000 0.269 319 P C -1.063 176.342 177.300 0.174 0.000 1.209 319 P CA 0.062 63.245 63.100 0.137 0.000 0.776 319 P CB 0.549 32.245 31.700 -0.008 0.000 0.876 320 V N 3.593 123.621 119.914 0.189 0.000 2.531 320 V HA 0.250 4.376 4.120 0.009 0.000 0.301 320 V C 0.791 177.007 176.094 0.203 0.000 1.034 320 V CA -0.247 62.170 62.300 0.194 0.000 0.865 320 V CB 1.330 33.234 31.823 0.136 0.000 0.995 320 V HN 0.766 nan 8.190 nan 0.000 0.424 321 H N 3.401 122.481 119.070 0.016 0.000 2.986 321 H HA 0.418 4.980 4.556 0.009 0.000 0.267 321 H C 0.338 175.633 175.328 -0.055 0.000 1.072 321 H CA -0.448 55.576 56.048 -0.040 0.000 1.202 321 H CB 0.704 30.477 29.762 0.019 0.000 1.535 321 H HN 0.546 nan 8.280 nan 0.000 0.522 322 R N 0.562 120.946 120.500 -0.193 0.000 2.566 322 R HA 0.555 4.901 4.340 0.009 0.000 0.271 322 R C -1.953 174.298 176.300 -0.082 0.000 1.071 322 R CA -0.530 55.435 56.100 -0.225 0.000 0.915 322 R CB 1.764 31.812 30.300 -0.419 0.000 1.228 322 R HN 0.134 nan 8.270 nan 0.000 0.449 323 I N 5.201 125.744 120.570 -0.045 0.000 2.468 323 I HA 0.243 4.418 4.170 0.009 0.000 0.285 323 I C -1.005 175.131 176.117 0.032 0.000 1.039 323 I CA -1.010 60.285 61.300 -0.010 0.000 1.074 323 I CB 1.980 39.968 38.000 -0.019 0.000 1.228 323 I HN 0.430 nan 8.210 nan 0.000 0.436 324 L N 8.501 129.747 121.223 0.039 0.000 2.278 324 L HA 0.385 4.731 4.340 0.009 0.000 0.287 324 L C -1.362 175.597 176.870 0.147 0.000 1.072 324 L CA 0.085 54.965 54.840 0.067 0.000 0.819 324 L CB 0.268 42.345 42.059 0.031 0.000 1.176 324 L HN 0.505 nan 8.230 nan 0.000 0.435 325 Y N 5.092 125.392 120.300 -0.000 0.000 2.386 325 Y HA 0.336 4.891 4.550 0.009 0.000 0.334 325 Y C 0.155 176.068 175.900 0.022 0.000 1.002 325 Y CA -0.959 57.147 58.100 0.010 0.000 1.068 325 Y CB 1.104 39.579 38.460 0.025 0.000 1.203 325 Y HN 0.684 nan 8.280 nan 0.000 0.443 326 K N 4.903 125.058 120.400 -0.408 0.000 3.117 326 K HA -0.256 4.069 4.320 0.009 0.000 0.269 326 K C -0.481 176.033 176.600 -0.142 0.000 1.098 326 K CA 1.246 57.316 56.287 -0.361 0.000 0.785 326 K CB -1.101 31.104 32.500 -0.491 0.000 1.242 326 K HN 1.010 nan 8.250 nan 0.000 0.491 327 D N -1.192 119.164 120.400 -0.074 0.000 3.077 327 D HA -0.173 4.473 4.640 0.009 0.000 0.217 327 D C -0.303 175.993 176.300 -0.006 0.000 1.162 327 D CA 1.438 55.422 54.000 -0.028 0.000 0.943 327 D CB -0.458 40.324 40.800 -0.031 0.000 1.122 327 D HN 0.465 nan 8.370 nan 0.000 0.413 328 R N 0.372 120.878 120.500 0.009 0.000 2.265 328 R HA 0.377 4.723 4.340 0.009 0.000 0.328 328 R C -0.364 175.978 176.300 0.071 0.000 0.969 328 R CA -0.657 55.469 56.100 0.043 0.000 0.832 328 R CB 0.696 31.032 30.300 0.060 0.000 1.139 328 R HN -0.057 nan 8.270 nan 0.000 0.457 329 N N 3.025 121.755 118.700 0.050 0.000 2.405 329 N HA 0.103 4.849 4.740 0.009 0.000 0.260 329 N C -0.922 174.625 175.510 0.061 0.000 1.152 329 N CA 0.113 53.190 53.050 0.045 0.000 0.948 329 N CB 0.538 39.041 38.487 0.027 0.000 1.111 329 N HN 0.305 nan 8.380 nan 0.000 0.485 330 L N 2.683 123.943 121.223 0.061 0.000 2.264 330 L HA 0.299 4.645 4.340 0.009 0.000 0.289 330 L C 0.190 177.088 176.870 0.047 0.000 1.044 330 L CA -0.967 53.914 54.840 0.068 0.000 0.807 330 L CB 0.704 42.798 42.059 0.059 0.000 1.192 330 L HN 0.568 nan 8.230 nan 0.000 0.425 331 H N 4.664 123.739 119.070 0.007 0.000 2.646 331 H HA 0.373 4.935 4.556 0.009 0.000 0.325 331 H C -0.720 174.627 175.328 0.032 0.000 1.075 331 H CA -0.295 55.753 56.048 0.001 0.000 1.421 331 H CB 0.730 30.500 29.762 0.015 0.000 1.461 331 H HN 0.318 nan 8.280 nan 0.000 0.525 332 I N 7.834 128.010 120.570 -0.658 0.000 2.362 332 I HA 0.185 4.361 4.170 0.009 0.000 0.289 332 I C -1.878 173.903 176.117 -0.560 0.000 0.994 332 I CA -2.920 58.143 61.300 -0.395 0.000 1.158 332 I CB 1.416 39.334 38.000 -0.136 0.000 1.315 332 I HN 0.671 nan 8.210 nan 0.000 0.451 333 P HA -0.012 nan 4.420 nan 0.000 0.244 333 P C 1.293 178.626 177.300 0.054 0.000 1.211 333 P CA 0.618 63.717 63.100 -0.002 0.000 0.760 333 P CB -0.077 31.685 31.700 0.103 0.000 0.961 334 T N 0.093 114.670 114.554 0.038 0.000 2.592 334 T HA -0.224 4.132 4.350 0.009 0.000 0.267 334 T C 1.692 176.434 174.700 0.070 0.000 1.060 334 T CA 1.627 63.779 62.100 0.086 0.000 1.167 334 T CB -0.582 68.350 68.868 0.106 0.000 0.863 334 T HN 0.079 nan 8.240 nan 0.000 0.431 335 M N 0.879 120.519 119.600 0.066 0.000 2.279 335 M HA 0.004 4.489 4.480 0.009 0.000 0.264 335 M C 1.988 178.320 176.300 0.055 0.000 1.062 335 M CA 1.253 56.579 55.300 0.043 0.000 1.099 335 M CB -1.229 31.396 32.600 0.041 0.000 1.394 335 M HN 0.258 nan 8.290 nan 0.000 0.426 336 E N 0.239 120.492 120.200 0.089 0.000 2.478 336 E HA -0.009 4.347 4.350 0.009 0.000 0.198 336 E C 0.730 177.367 176.600 0.062 0.000 1.046 336 E CA 0.380 56.830 56.400 0.083 0.000 0.870 336 E CB -0.078 29.693 29.700 0.119 0.000 0.818 336 E HN 0.438 nan 8.360 nan 0.000 0.527 337 N N -0.503 118.233 118.700 0.061 0.000 2.389 337 N HA 0.159 4.904 4.740 0.009 0.000 0.260 337 N C 0.356 175.891 175.510 0.041 0.000 1.191 337 N CA 0.578 53.663 53.050 0.058 0.000 0.885 337 N CB 1.521 40.058 38.487 0.083 0.000 1.162 337 N HN 0.223 nan 8.380 nan 0.000 0.512 338 G N 1.773 110.584 108.800 0.018 0.000 2.472 338 G HA2 -0.182 3.783 3.960 0.009 0.000 0.217 338 G HA3 -0.182 3.783 3.960 0.009 0.000 0.217 338 G C -2.451 172.430 174.900 -0.031 0.000 2.125 338 G CA -0.603 44.490 45.100 -0.011 0.000 1.637 338 G HN 0.220 nan 8.290 nan 0.000 0.548 339 P HA 0.296 nan 4.420 nan 0.000 0.279 339 P C 0.492 177.750 177.300 -0.070 0.000 1.318 339 P CA 0.465 63.544 63.100 -0.035 0.000 0.819 339 P CB 1.536 33.202 31.700 -0.056 0.000 0.927 340 E N 2.744 122.922 120.200 -0.037 0.000 2.049 340 E HA -0.233 4.123 4.350 0.009 0.000 0.198 340 E C 1.553 178.063 176.600 -0.150 0.000 1.007 340 E CA 1.129 57.487 56.400 -0.070 0.000 0.809 340 E CB -0.194 29.494 29.700 -0.021 0.000 0.749 340 E HN 0.284 nan 8.360 nan 0.000 0.450 341 L N 0.947 122.058 121.223 -0.186 0.000 2.017 341 L HA -0.139 4.206 4.340 0.009 0.000 0.208 341 L C 2.145 178.792 176.870 -0.373 0.000 1.073 341 L CA 1.623 56.232 54.840 -0.385 0.000 0.745 341 L CB -0.451 41.239 42.059 -0.614 0.000 0.894 341 L HN 0.287 nan 8.230 nan 0.000 0.432 342 I N -1.093 119.266 120.570 -0.350 0.000 2.226 342 I HA -0.331 3.844 4.170 0.009 0.000 0.245 342 I C 2.392 178.390 176.117 -0.197 0.000 1.100 342 I CA 1.267 62.334 61.300 -0.387 0.000 1.374 342 I CB -0.287 37.432 38.000 -0.468 0.000 1.057 342 I HN 0.278 nan 8.210 nan 0.000 0.413 343 L N 0.153 121.271 121.223 -0.176 0.000 2.046 343 L HA -0.225 4.121 4.340 0.009 0.000 0.208 343 L C 2.771 179.592 176.870 -0.082 0.000 1.077 343 L CA 1.355 56.121 54.840 -0.123 0.000 0.747 343 L CB -0.583 41.407 42.059 -0.116 0.000 0.896 343 L HN 0.237 nan 8.230 nan 0.000 0.432 344 R N 0.070 120.495 120.500 -0.126 0.000 2.073 344 R HA -0.171 4.175 4.340 0.009 0.000 0.234 344 R C 2.380 178.729 176.300 0.082 0.000 1.134 344 R CA 1.583 57.620 56.100 -0.106 0.000 0.952 344 R CB -0.373 29.752 30.300 -0.293 0.000 0.850 344 R HN 0.172 nan 8.270 nan 0.000 0.433 345 F N 0.843 120.852 119.950 0.098 0.000 2.126 345 F HA -0.264 4.268 4.527 0.010 0.000 0.299 345 F C 2.835 178.641 175.800 0.010 0.000 1.096 345 F CA 1.458 59.508 58.000 0.085 0.000 1.255 345 F CB -0.148 38.812 39.000 -0.067 0.000 0.997 345 F HN 0.280 nan 8.300 nan 0.000 0.479 346 Q N 0.988 120.875 119.800 0.145 0.000 2.167 346 Q HA -0.242 4.103 4.340 0.009 0.000 0.202 346 Q C 2.140 178.181 176.000 0.068 0.000 0.970 346 Q CA 1.542 57.387 55.803 0.070 0.000 0.855 346 Q CB -0.063 28.682 28.738 0.012 0.000 0.911 346 Q HN 0.341 nan 8.270 nan 0.000 0.438 347 K N 0.192 120.629 120.400 0.062 0.000 2.031 347 K HA -0.144 4.181 4.320 0.009 0.000 0.205 347 K C 1.906 178.555 176.600 0.082 0.000 1.049 347 K CA 1.348 57.664 56.287 0.049 0.000 0.939 347 K CB 0.054 32.564 32.500 0.017 0.000 0.717 347 K HN 0.210 nan 8.250 nan 0.000 0.438 348 E N 0.568 120.853 120.200 0.140 0.000 2.051 348 E HA -0.186 4.170 4.350 0.009 0.000 0.192 348 E C 2.088 178.758 176.600 0.118 0.000 0.991 348 E CA 1.253 57.754 56.400 0.168 0.000 0.799 348 E CB -0.045 29.838 29.700 0.305 0.000 0.748 348 E HN 0.325 nan 8.360 nan 0.000 0.449 349 L N 0.760 122.041 121.223 0.097 0.000 2.046 349 L HA -0.212 4.134 4.340 0.009 0.000 0.208 349 L C 2.664 179.486 176.870 -0.080 0.000 1.077 349 L CA 1.226 56.054 54.840 -0.019 0.000 0.747 349 L CB -0.368 41.621 42.059 -0.117 0.000 0.896 349 L HN 0.071 nan 8.230 nan 0.000 0.432 350 K N 0.680 121.086 120.400 0.010 0.000 2.009 350 K HA -0.218 4.107 4.320 0.009 0.000 0.210 350 K C 1.896 178.588 176.600 0.153 0.000 1.049 350 K CA 1.730 58.090 56.287 0.122 0.000 0.929 350 K CB -0.025 32.536 32.500 0.100 0.000 0.714 350 K HN 0.312 nan 8.250 nan 0.000 0.440 351 E N 0.150 120.404 120.200 0.089 0.000 2.204 351 E HA -0.164 4.191 4.350 0.009 0.000 0.195 351 E C 2.028 178.677 176.600 0.081 0.000 0.990 351 E CA 1.166 57.619 56.400 0.089 0.000 0.821 351 E CB -0.044 29.699 29.700 0.072 0.000 0.750 351 E HN 0.419 nan 8.360 nan 0.000 0.477 352 I N 0.950 121.549 120.570 0.048 0.000 2.339 352 I HA -0.229 3.947 4.170 0.009 0.000 0.245 352 I C 2.417 178.538 176.117 0.006 0.000 1.096 352 I CA 0.908 62.242 61.300 0.057 0.000 1.408 352 I CB -0.123 37.899 38.000 0.036 0.000 1.092 352 I HN 0.039 nan 8.210 nan 0.000 0.423 353 Q N 0.006 119.689 119.800 -0.196 0.000 2.084 353 Q HA -0.188 4.157 4.340 0.009 0.000 0.202 353 Q C 1.425 177.095 176.000 -0.550 0.000 0.978 353 Q CA 1.627 57.073 55.803 -0.596 0.000 0.844 353 Q CB -0.163 27.694 28.738 -1.469 0.000 0.898 353 Q HN 0.544 nan 8.270 nan 0.000 0.426 354 Y N -0.317 119.879 120.300 -0.173 0.000 2.470 354 Y HA 0.229 4.784 4.550 0.009 0.000 0.284 354 Y C 1.176 177.090 175.900 0.025 0.000 1.188 354 Y CA 0.271 58.353 58.100 -0.030 0.000 1.269 354 Y CB 0.469 38.916 38.460 -0.022 0.000 1.094 354 Y HN 0.201 nan 8.280 nan 0.000 0.518 355 G N 0.583 109.453 108.800 0.117 0.000 2.246 355 G HA2 -0.272 3.693 3.960 0.009 0.000 0.273 355 G HA3 -0.272 3.693 3.960 0.009 0.000 0.273 355 G C 0.693 175.658 174.900 0.107 0.000 1.055 355 G CA 0.556 45.724 45.100 0.113 0.000 0.851 355 G HN 0.316 nan 8.290 nan 0.000 0.500 356 I N -0.168 120.466 120.570 0.107 0.000 2.480 356 I HA 0.104 4.280 4.170 0.009 0.000 0.251 356 I C 1.736 177.896 176.117 0.072 0.000 1.124 356 I CA 1.665 63.014 61.300 0.082 0.000 1.444 356 I CB -0.674 37.369 38.000 0.072 0.000 1.098 356 I HN 0.671 nan 8.210 nan 0.000 0.428 357 R N 1.066 121.617 120.500 0.085 0.000 2.561 357 R HA 0.749 5.095 4.340 0.009 0.000 0.297 357 R C -0.498 175.868 176.300 0.110 0.000 0.969 357 R CA -0.694 55.456 56.100 0.084 0.000 0.879 357 R CB 1.807 32.158 30.300 0.085 0.000 1.178 357 R HN -0.082 nan 8.270 nan 0.000 0.445 358 A N 2.672 125.545 122.820 0.089 0.000 2.466 358 A HA 0.197 4.523 4.320 0.009 0.000 0.238 358 A C -0.505 177.162 177.584 0.139 0.000 1.074 358 A CA 0.332 52.429 52.037 0.100 0.000 0.774 358 A CB 0.208 19.240 19.000 0.054 0.000 1.015 358 A HN 0.857 nan 8.150 nan 0.000 0.498 359 H N 0.363 119.470 119.070 0.063 0.000 3.151 359 H HA 0.118 4.680 4.556 0.009 0.000 0.333 359 H C 0.658 176.054 175.328 0.113 0.000 1.093 359 H CA 0.201 56.277 56.048 0.047 0.000 1.342 359 H CB 1.118 30.905 29.762 0.043 0.000 1.983 359 H HN 0.882 nan 8.280 nan 0.000 0.503 360 E N 2.337 122.430 120.200 -0.179 0.000 2.273 360 E HA -0.193 4.162 4.350 0.009 0.000 0.198 360 E C 0.792 177.712 176.600 0.534 0.000 1.002 360 E CA 1.250 57.705 56.400 0.091 0.000 0.828 360 E CB 0.032 29.659 29.700 -0.122 0.000 0.747 360 E HN 0.452 nan 8.360 nan 0.000 0.491 361 W N 0.635 122.344 121.300 0.682 0.000 2.519 361 W HA 0.133 4.799 4.660 0.010 0.000 0.266 361 W C 0.416 177.182 176.519 0.412 0.000 1.253 361 W CA 0.043 57.667 57.345 0.464 0.000 1.274 361 W CB -0.181 29.384 29.460 0.174 0.000 1.114 361 W HN 0.096 nan 8.180 nan 0.000 0.596 362 M N 0.179 120.150 119.600 0.619 0.000 2.144 362 M HA 0.128 4.613 4.480 0.009 0.000 0.356 362 M C -0.858 175.693 176.300 0.418 0.000 1.217 362 M CA -1.197 54.357 55.300 0.423 0.000 1.087 362 M CB -0.215 32.578 32.600 0.322 0.000 1.609 362 M HN -0.181 nan 8.290 nan 0.000 0.467 363 F N 6.638 126.648 119.950 0.101 0.000 2.313 363 F HA 0.504 5.037 4.527 0.010 0.000 0.369 363 F C -2.208 173.624 175.800 0.054 0.000 1.109 363 F CA -2.382 55.656 58.000 0.062 0.000 1.132 363 F CB 0.822 39.653 39.000 -0.281 0.000 1.291 363 F HN 0.364 nan 8.300 nan 0.000 0.496 364 P HA 0.048 nan 4.420 nan 0.000 0.268 364 P C -0.437 176.629 177.300 -0.389 0.000 1.205 364 P CA 0.088 63.039 63.100 -0.248 0.000 0.771 364 P CB 1.040 32.635 31.700 -0.176 0.000 0.858 365 V N 0.000 119.829 119.914 -0.141 0.000 2.409 365 V HA 0.000 4.126 4.120 0.009 0.000 0.244 365 V CA 0.000 62.256 62.300 -0.073 0.000 1.235 365 V CB 0.000 31.834 31.823 0.018 0.000 1.184 365 V HN 0.000 nan 8.190 nan 0.000 0.556