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 2gre_1_M DATA FIRST_RESID 2 DATA SEQUENCE AHHTKETXEL IKELVSIPSP SGNTAKIINF IENYVSEWNV ETKRNNKGAL DATA SEQUENCE ILTVKGKNDA QHRLLTAHVD TLGAXVKEIK PDGRLSLSXI GGFRWNSVEG DATA SEQUENCE EYCEIETSSG KTYTGTILXX XXXXXXXXXX XXXXXXXXXI EVRIDERVFS DATA SEQUENCE ADEVRELGIE VGDFVSFDPR VQITESGYIK SRHLDDKVSV AILLKLIKRL DATA SEQUENCE QDENVTLPYT THFLISNNEE IXXXXXXNIP EETVEYLAVD XGALGDGXXS DATA SEQUENCE DEYTVSICAK DSSGPYHYAL RKHLVELAKT NHIEYKVDIY PYYXXXXXXX DATA SEQUENCE XRAGFDVKHA LIGAGIDSSX XFERTHESSI AHTEALVYAY VXSNLIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.330 177.584 -0.423 0.000 1.274 2 A CA 0.000 51.809 52.037 -0.381 0.000 0.836 2 A CB 0.000 18.798 19.000 -0.336 0.000 0.831 3 H N 1.166 120.011 119.070 -0.374 0.000 2.267 3 H HA -0.223 4.333 4.556 -0.000 0.000 0.291 3 H C 1.848 177.047 175.328 -0.215 0.000 1.094 3 H CA 2.540 58.423 56.048 -0.275 0.000 1.227 3 H CB -0.207 29.433 29.762 -0.203 0.000 1.351 3 H HN 0.851 nan 8.280 nan 0.000 0.483 4 H N -2.897 116.219 119.070 0.076 0.000 2.740 4 H HA 0.279 4.834 4.556 -0.000 0.000 0.265 4 H C 1.419 176.746 175.328 -0.001 0.000 0.978 4 H CA 0.724 56.787 56.048 0.026 0.000 1.198 4 H CB 0.051 29.816 29.762 0.005 0.000 1.467 4 H HN 0.174 nan 8.280 nan 0.000 0.511 5 T N 1.826 116.342 114.554 -0.063 0.000 2.708 5 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 5 T C 1.951 176.635 174.700 -0.027 0.000 1.037 5 T CA 1.624 63.711 62.100 -0.022 0.000 1.146 5 T CB -0.004 68.796 68.868 -0.114 0.000 0.865 5 T HN 0.353 nan 8.240 nan 0.000 0.435 6 K N 0.962 121.328 120.400 -0.056 0.000 2.074 6 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 6 K C 2.223 178.826 176.600 0.006 0.000 1.048 6 K CA 1.681 57.945 56.287 -0.038 0.000 0.926 6 K CB -0.122 32.350 32.500 -0.047 0.000 0.713 6 K HN 0.414 nan 8.250 nan 0.000 0.444 7 E N 0.122 120.343 120.200 0.036 0.000 2.077 7 E HA -0.081 4.268 4.350 -0.000 0.000 0.193 7 E C 0.525 177.172 176.600 0.077 0.000 0.989 7 E CA 0.951 57.392 56.400 0.069 0.000 0.800 7 E CB -0.011 29.744 29.700 0.093 0.000 0.746 7 E HN 0.351 nan 8.360 nan 0.000 0.452 11 L N 1.911 123.169 121.223 0.059 0.000 1.989 11 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 11 L C 1.930 178.787 176.870 -0.022 0.000 1.071 11 L CA 1.947 56.811 54.840 0.040 0.000 0.749 11 L CB -0.658 41.432 42.059 0.052 0.000 0.890 11 L HN 0.410 nan 8.230 nan 0.000 0.431 12 I N -0.297 120.263 120.570 -0.017 0.000 2.087 12 I HA -0.413 3.757 4.170 -0.000 0.000 0.240 12 I C 2.620 178.702 176.117 -0.058 0.000 1.054 12 I CA 2.098 63.376 61.300 -0.037 0.000 1.311 12 I CB -0.563 37.425 38.000 -0.020 0.000 1.024 12 I HN 0.353 nan 8.210 nan 0.000 0.402 13 K N 0.939 121.315 120.400 -0.039 0.000 2.113 13 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 13 K C 2.041 178.588 176.600 -0.087 0.000 1.047 13 K CA 1.947 58.205 56.287 -0.048 0.000 0.928 13 K CB -0.107 32.380 32.500 -0.022 0.000 0.716 13 K HN 0.317 nan 8.250 nan 0.000 0.446 14 E N 0.400 120.544 120.200 -0.093 0.000 2.051 14 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 14 E C 2.106 178.515 176.600 -0.319 0.000 0.991 14 E CA 1.349 57.646 56.400 -0.173 0.000 0.799 14 E CB -0.026 29.609 29.700 -0.109 0.000 0.748 14 E HN 0.299 nan 8.360 nan 0.000 0.449 15 L N -0.011 121.041 121.223 -0.284 0.000 2.017 15 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 15 L C 2.451 179.175 176.870 -0.243 0.000 1.073 15 L CA 0.724 55.382 54.840 -0.303 0.000 0.745 15 L CB -0.349 41.596 42.059 -0.190 0.000 0.894 15 L HN 0.092 nan 8.230 nan 0.000 0.432 16 V N -0.946 118.861 119.914 -0.179 0.000 2.688 16 V HA -0.257 3.863 4.120 -0.000 0.000 0.256 16 V C 2.243 178.221 176.094 -0.195 0.000 1.084 16 V CA 1.836 64.034 62.300 -0.170 0.000 1.103 16 V CB -0.321 31.443 31.823 -0.099 0.000 0.688 16 V HN 0.377 nan 8.190 nan 0.000 0.480 17 S N -0.789 114.799 115.700 -0.188 0.000 2.593 17 S HA 0.296 4.766 4.470 -0.000 0.000 0.217 17 S C 0.612 175.095 174.600 -0.196 0.000 0.966 17 S CA 0.146 58.247 58.200 -0.166 0.000 0.914 17 S CB -0.096 63.021 63.200 -0.138 0.000 0.776 17 S HN 0.446 nan 8.310 nan 0.000 0.523 18 I N 2.871 123.292 120.570 -0.249 0.000 2.330 18 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 18 I C -2.677 173.312 176.117 -0.214 0.000 1.001 18 I CA -2.622 58.536 61.300 -0.236 0.000 1.193 18 I CB 1.337 39.156 38.000 -0.302 0.000 1.345 18 I HN -0.172 nan 8.210 nan 0.000 0.461 19 P HA 0.075 nan 4.420 nan 0.000 0.268 19 P C -0.514 176.684 177.300 -0.171 0.000 1.205 19 P CA -0.175 62.814 63.100 -0.186 0.000 0.771 19 P CB 0.625 32.244 31.700 -0.134 0.000 0.858 20 S N 1.390 116.990 115.700 -0.167 0.000 2.680 20 S HA 0.324 4.794 4.470 -0.000 0.000 0.153 20 S C -2.876 171.676 174.600 -0.080 0.000 1.224 20 S CA -1.340 56.782 58.200 -0.130 0.000 1.197 20 S CB 0.139 63.272 63.200 -0.112 0.000 1.634 20 S HN 0.178 nan 8.310 nan 0.000 0.422 21 P HA 0.214 nan 4.420 nan 0.000 0.274 21 P C 0.365 177.698 177.300 0.054 0.000 1.231 21 P CA 0.049 63.170 63.100 0.036 0.000 0.790 21 P CB 0.898 32.660 31.700 0.105 0.000 0.951 22 S N 1.416 117.189 115.700 0.122 0.000 2.702 22 S HA 0.183 4.653 4.470 -0.000 0.000 0.314 22 S C 1.476 176.210 174.600 0.223 0.000 1.244 22 S CA 1.283 59.566 58.200 0.137 0.000 1.058 22 S CB -1.575 61.710 63.200 0.142 0.000 0.783 22 S HN 0.914 nan 8.310 nan 0.000 0.503 23 G N 3.893 112.780 108.800 0.145 0.000 2.254 23 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.225 23 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.225 23 G C 0.108 174.900 174.900 -0.179 0.000 1.003 23 G CA 0.220 45.442 45.100 0.203 0.000 0.622 23 G HN 0.989 nan 8.290 nan 0.000 0.507 24 N N 0.566 118.987 118.700 -0.466 0.000 2.726 24 N HA 0.431 5.171 4.740 -0.000 0.000 0.253 24 N C 0.886 176.190 175.510 -0.344 0.000 1.530 24 N CA 0.678 53.318 53.050 -0.684 0.000 0.772 24 N CB 0.500 38.070 38.487 -1.528 0.000 1.220 24 N HN 0.333 nan 8.380 nan 0.000 0.508 25 T N -2.872 111.570 114.554 -0.188 0.000 3.044 25 T HA 0.309 4.659 4.350 -0.000 0.000 0.260 25 T C 1.706 176.357 174.700 -0.080 0.000 1.019 25 T CA 0.325 62.360 62.100 -0.108 0.000 0.921 25 T CB 0.405 69.245 68.868 -0.046 0.000 1.053 25 T HN 0.168 nan 8.240 nan 0.000 0.533 26 A N 2.770 125.535 122.820 -0.090 0.000 1.903 26 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 26 A C 2.344 179.904 177.584 -0.039 0.000 1.191 26 A CA 2.092 54.096 52.037 -0.055 0.000 0.638 26 A CB -0.749 18.217 19.000 -0.056 0.000 0.823 26 A HN 0.507 nan 8.150 nan 0.000 0.451 27 K N -0.949 119.417 120.400 -0.057 0.000 2.097 27 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 27 K C 1.883 178.484 176.600 0.003 0.000 1.049 27 K CA 1.521 57.789 56.287 -0.033 0.000 0.933 27 K CB -0.241 32.223 32.500 -0.060 0.000 0.717 27 K HN 0.573 nan 8.250 nan 0.000 0.442 28 I N 0.532 121.089 120.570 -0.022 0.000 2.406 28 I HA -0.215 3.955 4.170 -0.000 0.000 0.249 28 I C 1.736 177.895 176.117 0.070 0.000 1.122 28 I CA 0.645 61.952 61.300 0.011 0.000 1.431 28 I CB 0.112 38.075 38.000 -0.061 0.000 1.087 28 I HN 0.172 nan 8.210 nan 0.000 0.424 29 I N 1.047 121.632 120.570 0.024 0.000 2.286 29 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 29 I C 1.990 178.120 176.117 0.022 0.000 1.115 29 I CA 1.693 63.006 61.300 0.021 0.000 1.392 29 I CB -1.495 36.508 38.000 0.007 0.000 1.065 29 I HN 0.385 nan 8.210 nan 0.000 0.418 30 N N 0.625 119.341 118.700 0.027 0.000 2.069 30 N HA -0.263 4.477 4.740 -0.000 0.000 0.191 30 N C 1.934 177.465 175.510 0.035 0.000 1.031 30 N CA 1.342 54.405 53.050 0.021 0.000 0.852 30 N CB -0.345 38.156 38.487 0.023 0.000 1.018 30 N HN 0.227 nan 8.380 nan 0.000 0.423 31 F N 1.660 121.576 119.950 -0.056 0.000 2.126 31 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 31 F C 1.832 177.600 175.800 -0.054 0.000 1.096 31 F CA 1.281 59.250 58.000 -0.051 0.000 1.255 31 F CB -0.131 38.826 39.000 -0.071 0.000 0.997 31 F HN 0.002 nan 8.300 nan 0.000 0.479 32 I N 0.309 120.871 120.570 -0.014 0.000 2.252 32 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 32 I C 2.275 178.274 176.117 -0.197 0.000 1.102 32 I CA 1.520 62.729 61.300 -0.152 0.000 1.385 32 I CB -0.624 37.354 38.000 -0.036 0.000 1.064 32 I HN 0.179 nan 8.210 nan 0.000 0.414 33 E N 0.778 120.896 120.200 -0.136 0.000 2.058 33 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 33 E C 0.978 177.455 176.600 -0.206 0.000 0.997 33 E CA 1.233 57.545 56.400 -0.147 0.000 0.801 33 E CB -0.219 29.427 29.700 -0.090 0.000 0.746 33 E HN 0.377 nan 8.360 nan 0.000 0.450 34 N N -0.619 117.958 118.700 -0.206 0.000 2.509 34 N HA 0.009 4.749 4.740 -0.000 0.000 0.239 34 N C -0.145 175.172 175.510 -0.322 0.000 1.215 34 N CA 0.110 53.023 53.050 -0.229 0.000 0.882 34 N CB 0.158 38.551 38.487 -0.157 0.000 1.189 34 N HN 0.205 nan 8.380 nan 0.000 0.490 35 Y N -1.385 118.576 120.300 -0.565 0.000 2.476 35 Y HA 0.142 4.692 4.550 -0.000 0.000 0.274 35 Y C 1.309 176.683 175.900 -0.876 0.000 1.120 35 Y CA 0.031 57.739 58.100 -0.654 0.000 1.214 35 Y CB 0.552 38.553 38.460 -0.765 0.000 1.285 35 Y HN 0.036 nan 8.280 nan 0.000 0.520 36 V N -1.320 118.090 119.914 -0.840 0.000 3.528 36 V HA 0.194 4.314 4.120 -0.000 0.000 0.294 36 V C 1.733 177.398 176.094 -0.716 0.000 1.404 36 V CA 0.885 62.350 62.300 -1.391 0.000 1.065 36 V CB -0.275 30.945 31.823 -1.005 0.000 0.904 36 V HN 0.360 nan 8.190 nan 0.000 0.435 37 S N 0.382 115.815 115.700 -0.445 0.000 2.440 37 S HA -0.144 4.326 4.470 -0.000 0.000 0.238 37 S C 1.599 176.118 174.600 -0.135 0.000 1.010 37 S CA 1.521 59.585 58.200 -0.226 0.000 0.972 37 S CB -0.398 62.698 63.200 -0.173 0.000 0.774 37 S HN 0.642 nan 8.310 nan 0.000 0.501 38 E N -0.082 120.040 120.200 -0.131 0.000 2.400 38 E HA 0.142 4.491 4.350 -0.000 0.000 0.195 38 E C -0.051 176.687 176.600 0.230 0.000 1.012 38 E CA -0.014 56.420 56.400 0.058 0.000 0.875 38 E CB -0.111 29.646 29.700 0.094 0.000 0.859 38 E HN 0.621 nan 8.360 nan 0.000 0.498 39 W N 1.332 122.585 121.300 -0.079 0.000 2.093 39 W HA 0.117 4.777 4.660 -0.000 0.000 0.352 39 W C 1.321 177.808 176.519 -0.052 0.000 1.294 39 W CA -0.765 56.538 57.345 -0.070 0.000 1.290 39 W CB -0.249 29.168 29.460 -0.072 0.000 1.149 39 W HN -0.091 nan 8.180 nan 0.000 0.606 40 N N 0.009 118.813 118.700 0.174 0.000 2.461 40 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 40 N C 0.125 175.691 175.510 0.093 0.000 1.134 40 N CA 0.054 53.158 53.050 0.090 0.000 0.878 40 N CB 0.040 38.546 38.487 0.032 0.000 0.972 40 N HN 0.092 nan 8.380 nan 0.000 0.456 41 V N 0.738 120.745 119.914 0.155 0.000 2.924 41 V HA 0.040 4.159 4.120 -0.000 0.000 0.305 41 V C 0.331 176.477 176.094 0.087 0.000 1.073 41 V CA -0.451 61.924 62.300 0.124 0.000 1.098 41 V CB 1.214 33.143 31.823 0.176 0.000 1.000 41 V HN 0.232 nan 8.190 nan 0.000 0.484 42 E N 3.218 123.461 120.200 0.071 0.000 2.197 42 E HA 0.393 4.743 4.350 -0.000 0.000 0.281 42 E C -1.008 175.629 176.600 0.063 0.000 0.995 42 E CA -0.440 55.994 56.400 0.056 0.000 0.808 42 E CB 1.268 30.998 29.700 0.050 0.000 1.093 42 E HN 0.743 nan 8.360 nan 0.000 0.394 43 T N 4.760 119.339 114.554 0.042 0.000 2.809 43 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 43 T C -1.024 173.695 174.700 0.031 0.000 0.992 43 T CA -0.617 61.501 62.100 0.030 0.000 0.957 43 T CB 0.887 69.750 68.868 -0.009 0.000 0.942 43 T HN 0.375 nan 8.240 nan 0.000 0.439 44 K N 3.209 123.634 120.400 0.043 0.000 2.579 44 K HA 0.507 4.827 4.320 -0.000 0.000 0.250 44 K C -0.199 176.420 176.600 0.032 0.000 0.952 44 K CA -0.772 55.538 56.287 0.038 0.000 0.857 44 K CB 1.442 33.973 32.500 0.052 0.000 1.123 44 K HN 0.430 nan 8.250 nan 0.000 0.433 45 R N 2.176 122.689 120.500 0.021 0.000 2.652 45 R HA 0.230 4.570 4.340 -0.000 0.000 0.271 45 R C -0.408 175.904 176.300 0.021 0.000 1.129 45 R CA -0.128 55.983 56.100 0.019 0.000 1.200 45 R CB 0.694 31.000 30.300 0.010 0.000 1.146 45 R HN 0.766 nan 8.270 nan 0.000 0.581 46 N N -0.598 118.115 118.700 0.021 0.000 2.469 46 N HA 0.125 4.865 4.740 -0.000 0.000 0.286 46 N C -0.200 175.323 175.510 0.023 0.000 1.275 46 N CA -0.823 52.241 53.050 0.023 0.000 0.790 46 N CB 1.397 39.901 38.487 0.028 0.000 1.446 46 N HN 0.445 nan 8.380 nan 0.000 0.501 47 N N 0.850 119.565 118.700 0.025 0.000 2.188 47 N HA -0.050 4.690 4.740 -0.000 0.000 0.184 47 N C 0.518 176.045 175.510 0.028 0.000 1.018 47 N CA 1.254 54.319 53.050 0.025 0.000 0.858 47 N CB 0.024 38.527 38.487 0.027 0.000 0.989 47 N HN 0.516 nan 8.380 nan 0.000 0.426 48 K N -0.271 120.148 120.400 0.033 0.000 2.525 48 K HA 0.107 4.427 4.320 -0.000 0.000 0.192 48 K C 0.688 177.307 176.600 0.031 0.000 1.029 48 K CA 0.409 56.718 56.287 0.036 0.000 1.029 48 K CB 0.164 32.690 32.500 0.044 0.000 0.814 48 K HN 0.258 nan 8.250 nan 0.000 0.503 49 G N 0.607 109.422 108.800 0.025 0.000 2.157 49 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 49 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 49 G C 0.197 175.111 174.900 0.023 0.000 0.979 49 G CA 0.105 45.216 45.100 0.019 0.000 0.650 49 G HN 0.465 nan 8.290 nan 0.000 0.529 50 A N -0.433 122.407 122.820 0.032 0.000 2.257 50 A HA 0.850 5.170 4.320 -0.000 0.000 0.289 50 A C 0.406 178.012 177.584 0.036 0.000 1.095 50 A CA -0.261 51.800 52.037 0.040 0.000 0.836 50 A CB 0.648 19.678 19.000 0.051 0.000 1.111 50 A HN 0.782 nan 8.150 nan 0.000 0.497 51 L N 0.234 121.484 121.223 0.044 0.000 2.331 51 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 51 L C -1.274 175.637 176.870 0.067 0.000 1.022 51 L CA -0.597 54.271 54.840 0.046 0.000 0.812 51 L CB 1.629 43.711 42.059 0.038 0.000 1.257 51 L HN 0.524 nan 8.230 nan 0.000 0.435 52 I N 3.528 124.144 120.570 0.077 0.000 2.418 52 I HA 0.387 4.556 4.170 -0.000 0.000 0.287 52 I C -0.500 175.703 176.117 0.143 0.000 1.008 52 I CA -0.083 61.286 61.300 0.115 0.000 1.104 52 I CB 1.679 39.742 38.000 0.104 0.000 1.264 52 I HN 0.258 nan 8.210 nan 0.000 0.438 53 L N 5.541 126.886 121.223 0.202 0.000 2.313 53 L HA 0.664 5.004 4.340 -0.000 0.000 0.283 53 L C -0.368 176.670 176.870 0.280 0.000 1.013 53 L CA -0.413 54.550 54.840 0.205 0.000 0.816 53 L CB 1.733 43.904 42.059 0.188 0.000 1.236 53 L HN 0.527 nan 8.230 nan 0.000 0.419 54 T N 2.380 117.040 114.554 0.176 0.000 2.841 54 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 54 T C -0.319 174.414 174.700 0.055 0.000 1.000 54 T CA -0.425 61.711 62.100 0.060 0.000 0.977 54 T CB 2.343 71.212 68.868 0.003 0.000 0.979 54 T HN 0.250 nan 8.240 nan 0.000 0.446 55 V N 4.337 124.268 119.914 0.029 0.000 2.409 55 V HA 0.397 4.517 4.120 -0.000 0.000 0.290 55 V C -0.120 175.924 176.094 -0.084 0.000 1.017 55 V CA -1.263 61.053 62.300 0.026 0.000 0.841 55 V CB 1.434 33.334 31.823 0.128 0.000 1.003 55 V HN 0.677 nan 8.190 nan 0.000 0.426 56 K N 3.244 123.587 120.400 -0.094 0.000 2.401 56 K HA 0.394 4.714 4.320 -0.000 0.000 0.278 56 K C 0.702 177.234 176.600 -0.113 0.000 1.018 56 K CA 0.209 56.417 56.287 -0.132 0.000 0.981 56 K CB 1.549 33.996 32.500 -0.088 0.000 0.933 56 K HN 0.852 nan 8.250 nan 0.000 0.477 57 G N 1.629 110.345 108.800 -0.141 0.000 2.695 57 G HA2 0.080 4.040 3.960 -0.000 0.000 0.213 57 G HA3 0.080 4.040 3.960 -0.000 0.000 0.213 57 G C 0.756 175.574 174.900 -0.137 0.000 1.406 57 G CA -0.166 44.852 45.100 -0.137 0.000 1.049 57 G HN 0.346 nan 8.290 nan 0.000 0.573 58 K N -0.159 120.131 120.400 -0.183 0.000 2.021 58 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 58 K C 0.847 177.369 176.600 -0.131 0.000 1.047 58 K CA 0.213 56.405 56.287 -0.158 0.000 0.943 58 K CB -0.405 31.979 32.500 -0.192 0.000 0.725 58 K HN 0.412 nan 8.250 nan 0.000 0.439 59 N N 1.872 120.469 118.700 -0.171 0.000 2.422 59 N HA -0.041 4.699 4.740 -0.000 0.000 0.264 59 N C -0.552 174.971 175.510 0.023 0.000 1.063 59 N CA 0.331 53.354 53.050 -0.046 0.000 0.959 59 N CB 1.288 39.776 38.487 0.001 0.000 1.087 59 N HN -0.058 nan 8.380 nan 0.000 0.483 60 D N 2.073 122.504 120.400 0.053 0.000 2.431 60 D HA 0.301 4.941 4.640 -0.000 0.000 0.213 60 D C 0.568 177.033 176.300 0.274 0.000 1.130 60 D CA -0.034 54.025 54.000 0.097 0.000 0.834 60 D CB 0.337 41.171 40.800 0.056 0.000 0.985 60 D HN 0.547 nan 8.370 nan 0.000 0.504 61 A N -0.284 122.661 122.820 0.208 0.000 2.348 61 A HA 0.247 4.567 4.320 -0.000 0.000 0.224 61 A C 0.387 178.072 177.584 0.169 0.000 1.227 61 A CA -0.003 52.131 52.037 0.163 0.000 0.885 61 A CB 0.265 19.319 19.000 0.090 0.000 0.933 61 A HN 0.156 nan 8.150 nan 0.000 0.506 62 Q N 0.781 120.751 119.800 0.284 0.000 2.444 62 Q HA 0.265 4.604 4.340 -0.000 0.000 0.251 62 Q C -1.469 174.694 176.000 0.273 0.000 0.939 62 Q CA -0.223 55.692 55.803 0.187 0.000 0.740 62 Q CB 1.213 30.005 28.738 0.091 0.000 1.308 62 Q HN 0.708 nan 8.270 nan 0.000 0.461 63 H N 0.695 119.762 119.070 -0.004 0.000 2.508 63 H HA 0.559 5.114 4.556 -0.000 0.000 0.344 63 H C -0.348 174.937 175.328 -0.072 0.000 1.192 63 H CA -0.710 55.347 56.048 0.016 0.000 1.290 63 H CB 2.053 31.896 29.762 0.135 0.000 1.571 63 H HN 0.249 nan 8.280 nan 0.000 0.555 64 R N 1.097 121.618 120.500 0.034 0.000 2.854 64 R HA 0.376 4.716 4.340 -0.000 0.000 0.271 64 R C -1.847 174.401 176.300 -0.085 0.000 0.996 64 R CA -0.770 55.282 56.100 -0.080 0.000 0.961 64 R CB 1.235 31.429 30.300 -0.176 0.000 1.182 64 R HN 0.340 nan 8.270 nan 0.000 0.479 65 L N 4.437 125.553 121.223 -0.178 0.000 2.439 65 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 65 L C -2.006 174.634 176.870 -0.384 0.000 0.972 65 L CA -0.766 53.890 54.840 -0.307 0.000 0.836 65 L CB 1.677 43.495 42.059 -0.403 0.000 1.255 65 L HN 0.503 nan 8.230 nan 0.000 0.404 66 L N 3.471 124.446 121.223 -0.413 0.000 2.331 66 L HA 0.757 5.096 4.340 -0.000 0.000 0.275 66 L C 0.314 177.092 176.870 -0.154 0.000 1.022 66 L CA -0.101 54.603 54.840 -0.227 0.000 0.812 66 L CB 1.769 43.776 42.059 -0.086 0.000 1.257 66 L HN 0.764 nan 8.230 nan 0.000 0.435 67 T N 1.648 116.167 114.554 -0.058 0.000 2.909 67 T HA 0.917 5.267 4.350 -0.000 0.000 0.299 67 T C -1.530 173.252 174.700 0.136 0.000 1.073 67 T CA -0.318 61.801 62.100 0.032 0.000 0.999 67 T CB 1.597 70.459 68.868 -0.011 0.000 1.098 67 T HN 0.840 nan 8.240 nan 0.000 0.477 68 A N 3.412 126.325 122.820 0.155 0.000 2.547 68 A HA 0.719 5.039 4.320 -0.000 0.000 0.297 68 A C -0.996 176.691 177.584 0.172 0.000 1.056 68 A CA -0.848 51.288 52.037 0.164 0.000 0.688 68 A CB 1.124 20.185 19.000 0.102 0.000 1.282 68 A HN 1.012 nan 8.150 nan 0.000 0.400 69 H N 0.710 119.831 119.070 0.086 0.000 2.479 69 H HA 0.600 5.156 4.556 -0.000 0.000 0.335 69 H C 0.292 175.652 175.328 0.053 0.000 1.142 69 H CA -0.140 55.952 56.048 0.073 0.000 1.234 69 H CB 1.345 31.156 29.762 0.082 0.000 1.503 69 H HN 0.702 nan 8.280 nan 0.000 0.510 70 V N -1.018 118.921 119.914 0.041 0.000 3.661 70 V HA 0.025 4.145 4.120 -0.000 0.000 0.271 70 V C 0.752 176.857 176.094 0.019 0.000 1.315 70 V CA 0.192 62.475 62.300 -0.027 0.000 1.072 70 V CB -0.279 31.539 31.823 -0.009 0.000 0.830 70 V HN 0.826 nan 8.190 nan 0.000 0.443 71 D N 0.787 121.269 120.400 0.137 0.000 2.360 71 D HA 0.274 4.914 4.640 -0.000 0.000 0.242 71 D C -0.262 176.161 176.300 0.205 0.000 1.184 71 D CA 0.336 54.425 54.000 0.150 0.000 0.930 71 D CB 1.929 42.823 40.800 0.156 0.000 1.161 71 D HN 0.188 nan 8.370 nan 0.000 0.447 72 T N -0.074 114.577 114.554 0.162 0.000 2.868 72 T HA 0.361 4.711 4.350 -0.000 0.000 0.306 72 T C -0.269 174.538 174.700 0.179 0.000 1.224 72 T CA -0.749 61.465 62.100 0.189 0.000 1.012 72 T CB 0.971 69.929 68.868 0.150 0.000 1.221 72 T HN 0.306 nan 8.240 nan 0.000 0.499 73 L N 2.329 123.642 121.223 0.150 0.000 2.514 73 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 73 L C 1.152 178.052 176.870 0.051 0.000 1.223 73 L CA 0.362 55.259 54.840 0.095 0.000 0.864 73 L CB 0.045 42.003 42.059 -0.170 0.000 1.118 73 L HN 0.865 nan 8.230 nan 0.000 0.494 74 G N 1.087 109.925 108.800 0.063 0.000 2.664 74 G HA2 0.788 4.748 3.960 -0.000 0.000 0.303 74 G HA3 0.788 4.748 3.960 -0.000 0.000 0.303 74 G C -1.887 173.042 174.900 0.048 0.000 1.243 74 G CA 0.193 45.133 45.100 -0.266 0.000 0.826 74 G HN 0.848 nan 8.290 nan 0.000 0.498 78 K N 2.891 123.278 120.400 -0.022 0.000 2.262 78 K HA 0.377 4.697 4.320 -0.000 0.000 0.200 78 K C 0.489 177.074 176.600 -0.024 0.000 1.058 78 K CA 0.716 56.990 56.287 -0.022 0.000 0.974 78 K CB 0.733 33.224 32.500 -0.016 0.000 0.910 78 K HN 0.748 nan 8.250 nan 0.000 0.484 79 E N 0.354 120.538 120.200 -0.027 0.000 2.352 79 E HA 0.237 4.587 4.350 -0.000 0.000 0.280 79 E C -1.466 175.118 176.600 -0.027 0.000 0.930 79 E CA -0.588 55.797 56.400 -0.025 0.000 0.765 79 E CB 1.554 31.239 29.700 -0.026 0.000 1.219 79 E HN 0.106 nan 8.360 nan 0.000 0.434 80 I N 3.537 124.093 120.570 -0.024 0.000 2.337 80 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 80 I C 0.220 176.322 176.117 -0.024 0.000 1.046 80 I CA -0.319 60.965 61.300 -0.027 0.000 1.324 80 I CB 0.852 38.835 38.000 -0.027 0.000 1.409 80 I HN 0.258 nan 8.210 nan 0.000 0.494 81 K N 8.313 128.697 120.400 -0.027 0.000 2.144 81 K HA 0.270 4.590 4.320 -0.000 0.000 0.270 81 K C -1.366 175.226 176.600 -0.014 0.000 1.005 81 K CA -1.364 54.909 56.287 -0.022 0.000 0.932 81 K CB 0.914 33.398 32.500 -0.026 0.000 1.021 81 K HN 0.250 nan 8.250 nan 0.000 0.462 82 P HA -0.248 nan 4.420 nan 0.000 0.217 82 P C 0.274 177.583 177.300 0.014 0.000 1.151 82 P CA 1.565 64.666 63.100 0.003 0.000 0.849 82 P CB 0.069 31.771 31.700 0.003 0.000 0.787 83 D N -1.728 118.680 120.400 0.013 0.000 2.363 83 D HA 0.038 4.678 4.640 -0.000 0.000 0.220 83 D C 1.533 177.837 176.300 0.007 0.000 0.994 83 D CA 0.963 54.981 54.000 0.029 0.000 0.890 83 D CB -0.922 39.894 40.800 0.026 0.000 0.906 83 D HN 0.324 nan 8.370 nan 0.000 0.530 84 G N -0.165 108.624 108.800 -0.018 0.000 2.194 84 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 84 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 84 G C 0.318 175.177 174.900 -0.068 0.000 0.987 84 G CA -0.182 44.886 45.100 -0.053 0.000 0.635 84 G HN 0.331 nan 8.290 nan 0.000 0.520 85 R N -0.187 120.283 120.500 -0.050 0.000 2.643 85 R HA 0.430 4.770 4.340 -0.000 0.000 0.270 85 R C 0.130 176.403 176.300 -0.044 0.000 1.061 85 R CA -0.186 55.885 56.100 -0.047 0.000 1.107 85 R CB 0.495 30.773 30.300 -0.037 0.000 0.999 85 R HN 0.189 nan 8.270 nan 0.000 0.460 86 L N 0.996 122.195 121.223 -0.040 0.000 2.325 86 L HA 0.284 4.624 4.340 -0.000 0.000 0.279 86 L C 0.517 177.362 176.870 -0.041 0.000 1.054 86 L CA 0.011 54.831 54.840 -0.034 0.000 0.804 86 L CB 1.511 43.559 42.059 -0.019 0.000 1.200 86 L HN 0.753 nan 8.230 nan 0.000 0.436 87 S N 3.605 119.277 115.700 -0.046 0.000 2.537 87 S HA 0.849 5.319 4.470 -0.000 0.000 0.301 87 S C -0.679 173.885 174.600 -0.060 0.000 1.092 87 S CA -0.816 57.340 58.200 -0.073 0.000 1.048 87 S CB 1.177 64.328 63.200 -0.082 0.000 1.053 87 S HN 0.424 nan 8.310 nan 0.000 0.501 88 L N 2.012 123.176 121.223 -0.097 0.000 2.330 88 L HA 0.685 5.025 4.340 -0.000 0.000 0.271 88 L C 0.454 177.344 176.870 0.033 0.000 1.013 88 L CA -0.760 54.068 54.840 -0.019 0.000 0.816 88 L CB 2.033 44.097 42.059 0.009 0.000 1.287 88 L HN 0.795 nan 8.230 nan 0.000 0.435 92 G N 4.316 113.184 108.800 0.114 0.000 2.582 92 G HA2 0.319 4.278 3.960 -0.000 0.000 0.222 92 G HA3 0.319 4.278 3.960 -0.000 0.000 0.222 92 G C -0.347 174.546 174.900 -0.013 0.000 1.311 92 G CA -0.274 44.898 45.100 0.119 0.000 0.915 92 G HN 1.377 nan 8.290 nan 0.000 0.528 93 G N -0.509 108.309 108.800 0.029 0.000 2.675 93 G HA2 0.997 4.956 3.960 -0.000 0.000 0.297 93 G HA3 0.997 4.956 3.960 -0.000 0.000 0.297 93 G C -0.617 174.259 174.900 -0.039 0.000 1.399 93 G CA 0.406 45.423 45.100 -0.139 0.000 0.981 93 G HN 1.883 nan 8.290 nan 0.000 0.519 94 F N -0.349 119.440 119.950 -0.268 0.000 2.779 94 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 94 F C -0.611 174.981 175.800 -0.347 0.000 1.164 94 F CA -1.780 56.049 58.000 -0.285 0.000 0.924 94 F CB 1.186 40.010 39.000 -0.293 0.000 1.348 94 F HN 0.323 nan 8.300 nan 0.000 0.467 95 R N 0.342 120.809 120.500 -0.054 0.000 2.404 95 R HA 0.215 4.555 4.340 -0.000 0.000 0.291 95 R C -0.300 176.023 176.300 0.039 0.000 1.025 95 R CA -0.449 55.586 56.100 -0.110 0.000 0.991 95 R CB 1.046 31.325 30.300 -0.034 0.000 1.053 95 R HN 0.932 nan 8.270 nan 0.000 0.479 96 W N 1.689 123.009 121.300 0.034 0.000 2.402 96 W HA -0.143 4.517 4.660 -0.000 0.000 0.286 96 W C 1.664 178.215 176.519 0.054 0.000 1.221 96 W CA 0.123 57.521 57.345 0.089 0.000 1.257 96 W CB -0.090 29.386 29.460 0.027 0.000 1.120 96 W HN 0.638 nan 8.180 nan 0.000 0.551 97 N N 0.482 119.323 118.700 0.235 0.000 2.073 97 N HA -0.252 4.488 4.740 -0.000 0.000 0.199 97 N C 1.692 177.287 175.510 0.142 0.000 1.023 97 N CA 2.476 55.618 53.050 0.153 0.000 0.880 97 N CB -1.346 37.207 38.487 0.110 0.000 1.052 97 N HN 0.202 nan 8.380 nan 0.000 0.449 98 S N -0.157 115.602 115.700 0.099 0.000 2.603 98 S HA 0.031 4.501 4.470 -0.000 0.000 0.229 98 S C 1.489 175.973 174.600 -0.193 0.000 0.972 98 S CA 0.623 58.822 58.200 -0.001 0.000 0.935 98 S CB -0.262 62.828 63.200 -0.185 0.000 0.769 98 S HN 0.251 nan 8.310 nan 0.000 0.536 99 V N -2.036 117.812 119.914 -0.109 0.000 3.346 99 V HA 0.405 4.525 4.120 -0.000 0.000 0.309 99 V C 0.252 176.303 176.094 -0.072 0.000 1.457 99 V CA -0.520 61.614 62.300 -0.275 0.000 1.069 99 V CB -0.444 30.959 31.823 -0.700 0.000 0.944 99 V HN 0.440 nan 8.190 nan 0.000 0.449 100 E N 1.558 121.783 120.200 0.040 0.000 2.376 100 E HA 0.392 4.742 4.350 -0.000 0.000 0.266 100 E C 1.308 177.928 176.600 0.034 0.000 1.009 100 E CA 0.795 57.227 56.400 0.053 0.000 0.902 100 E CB 0.665 30.406 29.700 0.068 0.000 0.972 100 E HN 0.857 nan 8.360 nan 0.000 0.439 101 G N 3.756 112.577 108.800 0.035 0.000 2.168 101 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.263 101 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.263 101 G C -0.008 174.872 174.900 -0.033 0.000 0.977 101 G CA 0.582 45.699 45.100 0.027 0.000 0.659 101 G HN 0.643 nan 8.290 nan 0.000 0.533 102 E N -0.323 119.863 120.200 -0.025 0.000 2.354 102 E HA 0.387 4.737 4.350 -0.000 0.000 0.269 102 E C 0.150 176.820 176.600 0.117 0.000 1.036 102 E CA -0.467 55.895 56.400 -0.062 0.000 0.876 102 E CB 0.528 30.179 29.700 -0.082 0.000 1.009 102 E HN 0.503 nan 8.360 nan 0.000 0.416 103 Y N 0.853 121.216 120.300 0.105 0.000 2.314 103 Y HA 0.235 4.784 4.550 -0.000 0.000 0.334 103 Y C 0.827 176.826 175.900 0.165 0.000 1.266 103 Y CA -0.999 57.168 58.100 0.112 0.000 1.391 103 Y CB 0.733 39.244 38.460 0.085 0.000 1.306 103 Y HN 0.567 nan 8.280 nan 0.000 0.558 104 C N -0.554 118.941 119.300 0.325 0.000 3.332 104 C HA 0.696 5.156 4.460 -0.000 0.000 0.329 104 C C -1.214 173.875 174.990 0.165 0.000 1.434 104 C CA -1.004 58.170 59.018 0.261 0.000 1.314 104 C CB 1.728 29.652 27.740 0.307 0.000 1.664 104 C HN 0.874 nan 8.230 nan 0.000 0.457 105 E N 0.082 120.355 120.200 0.123 0.000 2.293 105 E HA 0.738 5.088 4.350 -0.000 0.000 0.270 105 E C -1.487 175.170 176.600 0.096 0.000 0.879 105 E CA -0.501 55.952 56.400 0.090 0.000 0.756 105 E CB 2.105 31.834 29.700 0.048 0.000 1.208 105 E HN 0.619 nan 8.360 nan 0.000 0.428 106 I N 1.945 122.587 120.570 0.121 0.000 2.433 106 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 106 I C -0.186 176.011 176.117 0.134 0.000 1.001 106 I CA -0.449 60.935 61.300 0.140 0.000 1.119 106 I CB 1.755 39.855 38.000 0.167 0.000 1.289 106 I HN 0.380 nan 8.210 nan 0.000 0.438 107 E N 4.548 124.822 120.200 0.123 0.000 2.183 107 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 107 E C -0.714 175.961 176.600 0.124 0.000 0.919 107 E CA -0.606 55.847 56.400 0.090 0.000 0.781 107 E CB 1.542 31.280 29.700 0.062 0.000 1.140 107 E HN 0.703 nan 8.360 nan 0.000 0.402 108 T N 0.969 115.584 114.554 0.102 0.000 2.902 108 T HA 0.173 4.523 4.350 -0.000 0.000 0.280 108 T C 1.205 175.957 174.700 0.086 0.000 0.992 108 T CA -0.465 61.702 62.100 0.112 0.000 1.015 108 T CB 1.554 70.497 68.868 0.126 0.000 1.044 108 T HN 0.339 nan 8.240 nan 0.000 0.520 109 S N 0.959 116.710 115.700 0.086 0.000 2.389 109 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 109 S C 2.150 176.779 174.600 0.048 0.000 1.052 109 S CA 2.004 60.246 58.200 0.070 0.000 1.053 109 S CB -0.763 62.474 63.200 0.062 0.000 0.886 109 S HN 0.985 nan 8.310 nan 0.000 0.456 110 S N -0.372 115.354 115.700 0.043 0.000 2.603 110 S HA 0.333 4.803 4.470 -0.000 0.000 0.220 110 S C 1.362 175.967 174.600 0.009 0.000 0.967 110 S CA 0.968 59.184 58.200 0.026 0.000 0.920 110 S CB 0.191 63.408 63.200 0.028 0.000 0.773 110 S HN 0.850 nan 8.310 nan 0.000 0.529 111 G N 0.551 109.356 108.800 0.008 0.000 2.176 111 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.232 111 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.232 111 G C 0.057 174.928 174.900 -0.050 0.000 0.986 111 G CA -0.012 45.078 45.100 -0.017 0.000 0.643 111 G HN 0.485 nan 8.290 nan 0.000 0.522 112 K N 1.901 122.265 120.400 -0.061 0.000 2.355 112 K HA 0.514 4.834 4.320 -0.000 0.000 0.270 112 K C 0.575 177.035 176.600 -0.234 0.000 1.003 112 K CA 0.867 57.051 56.287 -0.172 0.000 0.957 112 K CB 0.694 33.092 32.500 -0.170 0.000 0.939 112 K HN 0.636 nan 8.250 nan 0.000 0.482 113 T N 0.730 115.053 114.554 -0.385 0.000 2.848 113 T HA 0.579 4.929 4.350 -0.000 0.000 0.285 113 T C -0.806 173.627 174.700 -0.445 0.000 0.995 113 T CA -0.746 61.185 62.100 -0.281 0.000 0.970 113 T CB 0.535 69.326 68.868 -0.129 0.000 0.976 113 T HN 0.343 nan 8.240 nan 0.000 0.441 114 Y N 1.094 121.397 120.300 0.004 0.000 2.485 114 Y HA 0.613 5.163 4.550 -0.000 0.000 0.345 114 Y C 1.186 177.086 175.900 0.001 0.000 0.998 114 Y CA -0.968 57.130 58.100 -0.004 0.000 1.059 114 Y CB 2.346 40.802 38.460 -0.007 0.000 1.234 114 Y HN 0.972 nan 8.280 nan 0.000 0.461 115 T N -0.801 113.840 114.554 0.145 0.000 2.881 115 T HA 0.903 5.253 4.350 -0.000 0.000 0.278 115 T C 0.128 174.869 174.700 0.069 0.000 0.982 115 T CA -0.180 61.967 62.100 0.078 0.000 0.989 115 T CB 1.569 70.446 68.868 0.014 0.000 1.058 115 T HN 0.998 nan 8.240 nan 0.000 0.529 116 G N -0.267 108.570 108.800 0.061 0.000 2.550 116 G HA2 0.568 4.527 3.960 -0.000 0.000 0.293 116 G HA3 0.568 4.527 3.960 -0.000 0.000 0.293 116 G C -1.398 173.576 174.900 0.124 0.000 1.402 116 G CA -0.841 44.299 45.100 0.067 0.000 0.784 116 G HN 0.874 nan 8.290 nan 0.000 0.482 117 T N 0.466 115.102 114.554 0.135 0.000 2.886 117 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 117 T C -0.455 174.337 174.700 0.154 0.000 1.012 117 T CA -0.244 61.988 62.100 0.219 0.000 0.982 117 T CB 1.695 70.701 68.868 0.229 0.000 1.018 117 T HN 0.426 nan 8.240 nan 0.000 0.451 118 I N 3.606 124.275 120.570 0.164 0.000 2.441 118 I HA 0.428 4.598 4.170 -0.000 0.000 0.287 118 I C -0.273 175.886 176.117 0.071 0.000 1.049 118 I CA 0.087 61.455 61.300 0.114 0.000 1.381 118 I CB 0.349 38.433 38.000 0.141 0.000 1.409 118 I HN 0.460 nan 8.210 nan 0.000 0.523 142 E N 4.550 124.658 120.200 -0.153 0.000 2.393 142 E HA 0.841 5.191 4.350 -0.000 0.000 0.265 142 E C -1.279 175.297 176.600 -0.040 0.000 0.941 142 E CA -1.187 55.157 56.400 -0.093 0.000 0.801 142 E CB 2.412 32.075 29.700 -0.063 0.000 1.313 142 E HN 0.161 nan 8.360 nan 0.000 0.435 143 V N 1.557 121.462 119.914 -0.014 0.000 2.378 143 V HA 0.314 4.433 4.120 -0.000 0.000 0.288 143 V C -0.285 175.809 176.094 -0.001 0.000 1.016 143 V CA -0.819 61.493 62.300 0.020 0.000 0.840 143 V CB 1.189 33.038 31.823 0.043 0.000 0.994 143 V HN 0.519 nan 8.190 nan 0.000 0.431 144 R N 5.742 126.246 120.500 0.006 0.000 2.296 144 R HA 0.388 4.728 4.340 -0.000 0.000 0.323 144 R C -0.781 175.508 176.300 -0.018 0.000 1.067 144 R CA -0.245 55.846 56.100 -0.015 0.000 0.946 144 R CB 0.346 30.644 30.300 -0.004 0.000 0.991 144 R HN 0.667 nan 8.270 nan 0.000 0.448 145 I N 3.977 124.514 120.570 -0.056 0.000 2.474 145 I HA -0.000 4.170 4.170 -0.000 0.000 0.287 145 I C 0.462 176.532 176.117 -0.079 0.000 1.048 145 I CA -0.152 61.110 61.300 -0.064 0.000 1.383 145 I CB 1.198 39.127 38.000 -0.118 0.000 1.412 145 I HN 0.459 nan 8.210 nan 0.000 0.531 146 D N 6.449 126.821 120.400 -0.046 0.000 2.885 146 D HA 0.141 4.781 4.640 -0.000 0.000 0.234 146 D C -0.168 176.100 176.300 -0.052 0.000 1.129 146 D CA 0.510 54.479 54.000 -0.051 0.000 0.991 146 D CB -0.043 40.731 40.800 -0.042 0.000 1.137 146 D HN 0.457 nan 8.370 nan 0.000 0.459 147 E N -0.503 119.627 120.200 -0.115 0.000 2.383 147 E HA 0.250 4.600 4.350 -0.000 0.000 0.275 147 E C -0.354 176.103 176.600 -0.239 0.000 0.918 147 E CA -0.707 55.609 56.400 -0.140 0.000 0.764 147 E CB 1.682 31.280 29.700 -0.171 0.000 1.252 147 E HN -0.110 nan 8.360 nan 0.000 0.449 148 R N 1.409 121.787 120.500 -0.203 0.000 4.113 148 R HA 0.129 4.469 4.340 -0.000 0.000 0.179 148 R C -0.282 175.706 176.300 -0.520 0.000 1.781 148 R CA -0.044 55.863 56.100 -0.323 0.000 1.402 148 R CB -0.932 29.374 30.300 0.011 0.000 1.375 148 R HN 0.210 nan 8.270 nan 0.000 0.786 149 V N -1.598 117.868 119.914 -0.748 0.000 2.555 149 V HA 0.514 4.634 4.120 -0.000 0.000 0.302 149 V C -0.074 175.570 176.094 -0.750 0.000 1.038 149 V CA -0.723 61.262 62.300 -0.526 0.000 0.887 149 V CB 1.349 32.993 31.823 -0.298 0.000 0.991 149 V HN 0.327 nan 8.190 nan 0.000 0.434 150 F N 2.127 122.057 119.950 -0.033 0.000 2.838 150 F HA 0.523 5.050 4.527 -0.000 0.000 0.329 150 F C 0.844 176.629 175.800 -0.025 0.000 1.116 150 F CA 0.366 58.351 58.000 -0.026 0.000 1.155 150 F CB 0.729 39.717 39.000 -0.020 0.000 1.106 150 F HN 0.836 nan 8.300 nan 0.000 0.538 151 S N -1.025 114.726 115.700 0.085 0.000 2.567 151 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 151 S C 0.573 175.177 174.600 0.007 0.000 1.152 151 S CA -0.418 57.812 58.200 0.051 0.000 0.835 151 S CB 1.190 64.430 63.200 0.066 0.000 1.115 151 S HN 0.054 nan 8.310 nan 0.000 0.459 152 A N 1.556 124.377 122.820 0.001 0.000 1.881 152 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 152 A C 1.703 179.280 177.584 -0.012 0.000 1.215 152 A CA 2.572 54.603 52.037 -0.011 0.000 0.648 152 A CB -1.558 17.439 19.000 -0.006 0.000 0.832 152 A HN 0.903 nan 8.150 nan 0.000 0.455 153 D N -0.600 119.800 120.400 0.000 0.000 2.158 153 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 153 D C 1.983 178.280 176.300 -0.004 0.000 0.995 153 D CA 1.591 55.592 54.000 0.001 0.000 0.846 153 D CB -0.328 40.478 40.800 0.010 0.000 0.941 153 D HN 0.726 nan 8.370 nan 0.000 0.456 154 E N -0.174 120.024 120.200 -0.003 0.000 2.112 154 E HA -0.052 4.298 4.350 -0.000 0.000 0.190 154 E C 2.292 178.855 176.600 -0.061 0.000 0.979 154 E CA 0.214 56.606 56.400 -0.013 0.000 0.814 154 E CB 0.273 29.981 29.700 0.013 0.000 0.762 154 E HN 0.078 nan 8.360 nan 0.000 0.460 155 V N 1.471 121.339 119.914 -0.076 0.000 2.295 155 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 155 V C 2.263 178.302 176.094 -0.093 0.000 1.049 155 V CA 1.737 63.967 62.300 -0.116 0.000 1.024 155 V CB -0.434 31.328 31.823 -0.101 0.000 0.648 155 V HN 0.187 nan 8.190 nan 0.000 0.447 156 R N -0.306 120.164 120.500 -0.049 0.000 2.096 156 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 156 R C 2.372 178.661 176.300 -0.018 0.000 1.127 156 R CA 1.308 57.392 56.100 -0.026 0.000 0.968 156 R CB -0.368 29.926 30.300 -0.011 0.000 0.861 156 R HN 0.533 nan 8.270 nan 0.000 0.440 157 E N 0.835 121.022 120.200 -0.022 0.000 2.209 157 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 157 E C 1.432 178.029 176.600 -0.004 0.000 0.993 157 E CA 0.947 57.342 56.400 -0.008 0.000 0.819 157 E CB 0.155 29.852 29.700 -0.006 0.000 0.745 157 E HN 0.130 nan 8.360 nan 0.000 0.477 158 L N -0.342 120.849 121.223 -0.052 0.000 2.465 158 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 158 L C 1.851 178.774 176.870 0.089 0.000 1.145 158 L CA 1.528 56.335 54.840 -0.055 0.000 0.834 158 L CB -0.442 41.382 42.059 -0.391 0.000 0.944 158 L HN 0.352 nan 8.230 nan 0.000 0.451 159 G N -0.921 107.911 108.800 0.053 0.000 2.175 159 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 159 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 159 G C 0.526 175.478 174.900 0.088 0.000 0.982 159 G CA 0.052 45.204 45.100 0.087 0.000 0.641 159 G HN 0.293 nan 8.290 nan 0.000 0.527 160 I N 1.335 121.934 120.570 0.049 0.000 2.618 160 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 160 I C 0.666 176.795 176.117 0.020 0.000 1.146 160 I CA 0.450 61.773 61.300 0.039 0.000 1.425 160 I CB 0.935 38.921 38.000 -0.024 0.000 1.383 160 I HN 0.201 nan 8.210 nan 0.000 0.562 161 E N 4.962 125.179 120.200 0.029 0.000 2.369 161 E HA 0.353 4.703 4.350 -0.000 0.000 0.270 161 E C -1.110 175.493 176.600 0.004 0.000 0.909 161 E CA -0.926 55.483 56.400 0.014 0.000 0.775 161 E CB 2.582 32.294 29.700 0.021 0.000 1.270 161 E HN 0.222 nan 8.360 nan 0.000 0.445 162 V N 2.292 122.202 119.914 -0.006 0.000 2.681 162 V HA 0.086 4.206 4.120 -0.000 0.000 0.306 162 V C 1.356 177.435 176.094 -0.025 0.000 1.077 162 V CA 2.308 64.597 62.300 -0.018 0.000 1.224 162 V CB 0.429 32.242 31.823 -0.017 0.000 0.879 162 V HN 1.064 nan 8.190 nan 0.000 0.494 163 G N 3.777 112.542 108.800 -0.057 0.000 2.238 163 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 163 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 163 G C -0.060 174.764 174.900 -0.127 0.000 0.996 163 G CA -0.042 44.999 45.100 -0.098 0.000 0.632 163 G HN 0.678 nan 8.290 nan 0.000 0.503 164 D N 0.860 121.238 120.400 -0.036 0.000 2.472 164 D HA 0.382 5.022 4.640 -0.000 0.000 0.237 164 D C 0.575 176.868 176.300 -0.012 0.000 1.141 164 D CA 0.340 54.366 54.000 0.044 0.000 0.875 164 D CB 0.234 41.081 40.800 0.078 0.000 1.192 164 D HN 0.128 nan 8.370 nan 0.000 0.450 165 F N 0.650 120.615 119.950 0.025 0.000 2.389 165 F HA 0.269 4.796 4.527 -0.000 0.000 0.337 165 F C 0.707 176.510 175.800 0.006 0.000 1.112 165 F CA -0.373 57.635 58.000 0.013 0.000 1.192 165 F CB 0.848 39.846 39.000 -0.002 0.000 1.185 165 F HN -0.060 nan 8.300 nan 0.000 0.552 166 V N 1.718 121.728 119.914 0.160 0.000 2.735 166 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 166 V C -0.640 175.407 176.094 -0.078 0.000 1.061 166 V CA -0.852 61.488 62.300 0.068 0.000 0.913 166 V CB 1.909 33.781 31.823 0.083 0.000 1.005 166 V HN 0.822 nan 8.190 nan 0.000 0.428 167 S N 2.859 118.494 115.700 -0.109 0.000 2.599 167 S HA 0.836 5.306 4.470 -0.000 0.000 0.294 167 S C -1.049 173.445 174.600 -0.177 0.000 1.094 167 S CA -0.732 57.308 58.200 -0.267 0.000 0.931 167 S CB 1.738 64.866 63.200 -0.120 0.000 1.093 167 S HN 0.359 nan 8.310 nan 0.000 0.488 168 F N 0.779 120.840 119.950 0.185 0.000 2.420 168 F HA 0.368 4.894 4.527 -0.000 0.000 0.342 168 F C 0.298 176.197 175.800 0.166 0.000 1.113 168 F CA -1.033 57.062 58.000 0.159 0.000 1.059 168 F CB 0.823 39.868 39.000 0.075 0.000 1.128 168 F HN 0.444 nan 8.300 nan 0.000 0.475 169 D N 4.973 125.559 120.400 0.309 0.000 2.493 169 D HA 0.018 4.658 4.640 -0.000 0.000 0.240 169 D C -1.440 174.982 176.300 0.203 0.000 1.142 169 D CA -1.225 52.895 54.000 0.200 0.000 0.872 169 D CB 0.897 41.821 40.800 0.207 0.000 1.173 169 D HN 0.233 nan 8.370 nan 0.000 0.467 170 P HA -0.016 nan 4.420 nan 0.000 0.236 170 P C -0.183 177.186 177.300 0.115 0.000 1.177 170 P CA 0.055 63.261 63.100 0.178 0.000 0.773 170 P CB 0.357 32.088 31.700 0.051 0.000 0.878 171 R N -0.463 120.087 120.500 0.084 0.000 3.092 171 R HA -0.129 4.211 4.340 -0.000 0.000 0.245 171 R C -0.203 176.130 176.300 0.056 0.000 0.881 171 R CA 0.020 56.157 56.100 0.063 0.000 0.614 171 R CB -1.896 28.436 30.300 0.054 0.000 1.128 171 R HN 0.154 nan 8.270 nan 0.000 0.483 172 V N 1.649 121.589 119.914 0.043 0.000 2.498 172 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 172 V C 0.072 176.185 176.094 0.031 0.000 1.048 172 V CA 0.072 62.394 62.300 0.035 0.000 0.967 172 V CB 1.569 33.401 31.823 0.015 0.000 0.988 172 V HN 0.413 nan 8.190 nan 0.000 0.473 173 Q N 6.054 125.877 119.800 0.038 0.000 2.315 173 Q HA 0.563 4.903 4.340 -0.000 0.000 0.273 173 Q C -1.403 174.625 176.000 0.047 0.000 1.053 173 Q CA -0.577 55.249 55.803 0.038 0.000 0.817 173 Q CB 2.986 31.748 28.738 0.040 0.000 1.326 173 Q HN 0.718 nan 8.270 nan 0.000 0.423 174 I N 1.986 122.580 120.570 0.040 0.000 2.355 174 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 174 I C -0.182 175.967 176.117 0.053 0.000 0.999 174 I CA -0.412 60.913 61.300 0.042 0.000 1.163 174 I CB 1.769 39.779 38.000 0.016 0.000 1.316 174 I HN 0.499 nan 8.210 nan 0.000 0.454 175 T N 4.091 118.699 114.554 0.090 0.000 2.913 175 T HA 0.075 4.425 4.350 -0.000 0.000 0.287 175 T C 1.178 175.928 174.700 0.084 0.000 1.008 175 T CA -0.399 61.765 62.100 0.106 0.000 1.067 175 T CB 1.835 70.816 68.868 0.188 0.000 0.996 175 T HN 0.640 nan 8.240 nan 0.000 0.513 176 E N 1.378 121.621 120.200 0.072 0.000 2.118 176 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 176 E C 1.859 178.497 176.600 0.063 0.000 0.992 176 E CA 1.450 57.881 56.400 0.051 0.000 0.804 176 E CB -0.022 29.704 29.700 0.043 0.000 0.741 176 E HN 0.684 nan 8.360 nan 0.000 0.458 177 S N -1.315 114.457 115.700 0.120 0.000 2.720 177 S HA 0.159 4.628 4.470 -0.000 0.000 0.222 177 S C 1.331 176.013 174.600 0.137 0.000 0.958 177 S CA 0.373 58.664 58.200 0.152 0.000 0.943 177 S CB 0.343 63.678 63.200 0.225 0.000 0.779 177 S HN 0.485 nan 8.310 nan 0.000 0.526 178 G N -0.293 108.519 108.800 0.019 0.000 2.157 178 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.239 178 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.239 178 G C -0.183 174.464 174.900 -0.422 0.000 0.982 178 G CA -0.084 44.863 45.100 -0.255 0.000 0.650 178 G HN 0.568 nan 8.290 nan 0.000 0.527 179 Y N -0.489 119.849 120.300 0.063 0.000 2.301 179 Y HA 0.641 5.191 4.550 -0.000 0.000 0.325 179 Y C 0.877 176.779 175.900 0.002 0.000 1.203 179 Y CA -0.588 57.556 58.100 0.073 0.000 1.255 179 Y CB 1.129 39.666 38.460 0.129 0.000 1.232 179 Y HN 0.226 nan 8.280 nan 0.000 0.501 180 I N 3.915 124.574 120.570 0.148 0.000 2.378 180 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 180 I C -1.404 174.778 176.117 0.109 0.000 0.992 180 I CA -0.690 60.667 61.300 0.095 0.000 1.154 180 I CB 0.552 38.572 38.000 0.033 0.000 1.315 180 I HN 0.650 nan 8.210 nan 0.000 0.448 181 K N 5.017 125.470 120.400 0.088 0.000 2.422 181 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 181 K C -0.990 175.646 176.600 0.061 0.000 0.933 181 K CA -0.777 55.553 56.287 0.071 0.000 0.798 181 K CB 2.039 34.575 32.500 0.060 0.000 1.238 181 K HN 0.364 nan 8.250 nan 0.000 0.428 182 S N 1.035 116.772 115.700 0.063 0.000 2.543 182 S HA 0.206 4.676 4.470 -0.000 0.000 0.273 182 S C 0.581 175.218 174.600 0.063 0.000 1.152 182 S CA -0.922 57.320 58.200 0.070 0.000 0.910 182 S CB 1.439 64.682 63.200 0.071 0.000 1.105 182 S HN 0.860 nan 8.310 nan 0.000 0.465 183 R N 3.196 123.732 120.500 0.060 0.000 2.178 183 R HA -0.219 4.121 4.340 -0.000 0.000 0.257 183 R C 0.732 176.943 176.300 -0.148 0.000 1.163 183 R CA 2.274 58.326 56.100 -0.080 0.000 0.981 183 R CB -1.018 29.206 30.300 -0.127 0.000 0.878 183 R HN 0.866 nan 8.270 nan 0.000 0.454 184 H N 0.278 119.310 119.070 -0.065 0.000 2.312 184 H HA 0.077 4.633 4.556 -0.000 0.000 0.327 184 H C 2.051 177.346 175.328 -0.054 0.000 1.111 184 H CA 1.298 57.309 56.048 -0.062 0.000 1.578 184 H CB -0.162 29.577 29.762 -0.038 0.000 1.494 184 H HN 0.112 nan 8.280 nan 0.000 0.583 185 L N -0.530 120.773 121.223 0.133 0.000 3.601 185 L HA -0.398 3.942 4.340 -0.000 0.000 0.053 185 L C 0.159 177.050 176.870 0.035 0.000 4.292 185 L CA 1.584 56.453 54.840 0.048 0.000 0.729 185 L CB -1.384 40.688 42.059 0.022 0.000 3.467 185 L HN 0.434 nan 8.230 nan 0.000 0.777 186 D N 0.767 121.180 120.400 0.023 0.000 2.706 186 D HA -0.180 4.460 4.640 -0.000 0.000 0.230 186 D C 0.533 176.810 176.300 -0.038 0.000 1.184 186 D CA 1.742 55.757 54.000 0.025 0.000 0.628 186 D CB -0.890 39.944 40.800 0.056 0.000 1.019 186 D HN 0.768 nan 8.370 nan 0.000 0.415 187 D N -2.225 118.128 120.400 -0.078 0.000 2.765 187 D HA -0.168 4.472 4.640 -0.000 0.000 0.189 187 D C 1.157 177.345 176.300 -0.186 0.000 0.939 187 D CA 1.296 55.184 54.000 -0.186 0.000 0.998 187 D CB -0.726 39.822 40.800 -0.421 0.000 1.044 187 D HN 0.376 nan 8.370 nan 0.000 0.457 188 K N 0.277 120.600 120.400 -0.128 0.000 2.362 188 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 188 K C 1.915 178.482 176.600 -0.054 0.000 1.046 188 K CA 1.098 57.328 56.287 -0.096 0.000 0.952 188 K CB 0.320 32.764 32.500 -0.094 0.000 0.753 188 K HN 0.145 nan 8.250 nan 0.000 0.466 189 V N 1.131 121.024 119.914 -0.035 0.000 2.261 189 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 189 V C 2.112 178.210 176.094 0.007 0.000 1.047 189 V CA 1.974 64.269 62.300 -0.008 0.000 1.015 189 V CB -0.402 31.423 31.823 0.003 0.000 0.642 189 V HN 0.267 nan 8.190 nan 0.000 0.446 190 S N -0.281 115.424 115.700 0.007 0.000 2.368 190 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 190 S C 2.029 176.653 174.600 0.041 0.000 1.030 190 S CA 1.442 59.666 58.200 0.039 0.000 0.999 190 S CB -0.302 62.929 63.200 0.053 0.000 0.844 190 S HN 0.362 nan 8.310 nan 0.000 0.459 191 V N 2.166 122.082 119.914 0.004 0.000 2.278 191 V HA -0.302 3.818 4.120 -0.000 0.000 0.251 191 V C 2.666 178.772 176.094 0.020 0.000 1.062 191 V CA 1.976 64.281 62.300 0.009 0.000 1.038 191 V CB -1.228 30.578 31.823 -0.028 0.000 0.646 191 V HN 0.579 nan 8.190 nan 0.000 0.447 192 A N -0.346 122.479 122.820 0.008 0.000 1.930 192 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 192 A C 2.145 179.763 177.584 0.055 0.000 1.175 192 A CA 1.539 53.589 52.037 0.021 0.000 0.627 192 A CB -0.427 18.578 19.000 0.010 0.000 0.815 192 A HN 0.460 nan 8.150 nan 0.000 0.443 193 I N -0.045 120.561 120.570 0.059 0.000 2.127 193 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 193 I C 2.481 178.651 176.117 0.088 0.000 1.075 193 I CA 1.434 62.781 61.300 0.078 0.000 1.334 193 I CB -1.139 36.915 38.000 0.089 0.000 1.040 193 I HN 0.313 nan 8.210 nan 0.000 0.405 194 L N -0.163 121.121 121.223 0.101 0.000 2.017 194 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 194 L C 2.637 179.519 176.870 0.020 0.000 1.073 194 L CA 0.845 55.749 54.840 0.107 0.000 0.745 194 L CB -0.604 41.575 42.059 0.200 0.000 0.894 194 L HN 0.212 nan 8.230 nan 0.000 0.432 195 L N 0.079 121.346 121.223 0.073 0.000 2.043 195 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 195 L C 2.527 179.538 176.870 0.234 0.000 1.075 195 L CA 1.779 56.717 54.840 0.163 0.000 0.752 195 L CB -0.869 41.270 42.059 0.133 0.000 0.891 195 L HN 0.218 nan 8.230 nan 0.000 0.432 196 K N -1.164 119.317 120.400 0.135 0.000 2.186 196 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 196 K C 1.975 178.558 176.600 -0.029 0.000 1.052 196 K CA 0.544 56.883 56.287 0.085 0.000 0.965 196 K CB -0.165 32.385 32.500 0.082 0.000 0.746 196 K HN 0.179 nan 8.250 nan 0.000 0.457 197 L N 1.667 122.880 121.223 -0.016 0.000 1.989 197 L HA -0.159 4.181 4.340 -0.000 0.000 0.211 197 L C 2.000 178.798 176.870 -0.121 0.000 1.071 197 L CA 1.559 56.384 54.840 -0.024 0.000 0.749 197 L CB -0.383 41.717 42.059 0.069 0.000 0.890 197 L HN 0.051 nan 8.230 nan 0.000 0.431 198 I N -0.175 120.252 120.570 -0.238 0.000 2.145 198 I HA -0.356 3.814 4.170 -0.000 0.000 0.244 198 I C 2.556 178.499 176.117 -0.290 0.000 1.075 198 I CA 1.778 62.900 61.300 -0.298 0.000 1.332 198 I CB -0.477 37.390 38.000 -0.222 0.000 1.033 198 I HN 0.325 nan 8.210 nan 0.000 0.410 199 K N 1.205 121.331 120.400 -0.457 0.000 2.097 199 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 199 K C 2.146 178.464 176.600 -0.469 0.000 1.049 199 K CA 1.454 57.230 56.287 -0.852 0.000 0.933 199 K CB -0.303 31.598 32.500 -0.998 0.000 0.717 199 K HN 0.132 nan 8.250 nan 0.000 0.442 200 R N -0.068 120.261 120.500 -0.284 0.000 2.066 200 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 200 R C 2.130 178.347 176.300 -0.139 0.000 1.131 200 R CA 1.473 57.447 56.100 -0.210 0.000 0.955 200 R CB -0.293 29.891 30.300 -0.194 0.000 0.851 200 R HN 0.198 nan 8.270 nan 0.000 0.432 201 L N 0.624 121.802 121.223 -0.076 0.000 2.265 201 L HA -0.179 4.161 4.340 -0.000 0.000 0.215 201 L C 2.701 179.517 176.870 -0.090 0.000 1.117 201 L CA 1.179 56.004 54.840 -0.025 0.000 0.782 201 L CB -0.475 41.584 42.059 -0.000 0.000 0.914 201 L HN 0.399 nan 8.230 nan 0.000 0.441 202 Q N 0.140 119.834 119.800 -0.176 0.000 2.062 202 Q HA -0.160 4.180 4.340 -0.000 0.000 0.196 202 Q C 1.487 177.387 176.000 -0.168 0.000 0.967 202 Q CA 1.351 57.042 55.803 -0.186 0.000 0.832 202 Q CB 0.243 28.806 28.738 -0.291 0.000 0.899 202 Q HN 0.460 nan 8.270 nan 0.000 0.442 203 D N 0.602 120.882 120.400 -0.201 0.000 2.077 203 D HA -0.156 4.483 4.640 -0.000 0.000 0.197 203 D C 1.719 177.951 176.300 -0.114 0.000 0.983 203 D CA 1.047 54.949 54.000 -0.163 0.000 0.841 203 D CB -0.471 40.216 40.800 -0.188 0.000 0.992 203 D HN 0.147 nan 8.370 nan 0.000 0.450 204 E N 0.352 120.487 120.200 -0.107 0.000 2.245 204 E HA -0.296 4.054 4.350 -0.000 0.000 0.217 204 E C 0.564 177.138 176.600 -0.044 0.000 1.069 204 E CA 1.805 58.165 56.400 -0.067 0.000 0.877 204 E CB -0.201 29.487 29.700 -0.021 0.000 0.757 204 E HN 0.232 nan 8.360 nan 0.000 0.464 205 N N -3.070 115.602 118.700 -0.047 0.000 2.997 205 N HA -0.156 4.584 4.740 -0.000 0.000 0.214 205 N C -0.784 174.709 175.510 -0.028 0.000 0.904 205 N CA 0.823 53.849 53.050 -0.041 0.000 1.021 205 N CB -1.198 37.266 38.487 -0.039 0.000 1.040 205 N HN 0.149 nan 8.380 nan 0.000 0.573 206 V N -1.892 118.014 119.914 -0.012 0.000 3.083 206 V HA 0.658 4.778 4.120 -0.000 0.000 0.306 206 V C 0.846 176.919 176.094 -0.035 0.000 1.077 206 V CA -0.149 62.143 62.300 -0.014 0.000 1.073 206 V CB 1.622 33.453 31.823 0.014 0.000 1.081 206 V HN 0.127 nan 8.190 nan 0.000 0.474 207 T N 4.254 118.775 114.554 -0.055 0.000 2.770 207 T HA 0.497 4.847 4.350 -0.000 0.000 0.297 207 T C 0.009 174.649 174.700 -0.100 0.000 0.997 207 T CA -0.379 61.677 62.100 -0.073 0.000 0.949 207 T CB 0.555 69.376 68.868 -0.079 0.000 0.941 207 T HN 0.599 nan 8.240 nan 0.000 0.457 208 L N 5.739 126.907 121.223 -0.092 0.000 2.628 208 L HA 0.008 4.348 4.340 -0.000 0.000 0.292 208 L C -0.728 176.033 176.870 -0.182 0.000 1.250 208 L CA -0.927 53.845 54.840 -0.114 0.000 0.892 208 L CB 0.407 42.427 42.059 -0.065 0.000 1.138 208 L HN 0.452 nan 8.230 nan 0.000 0.502 209 P HA -0.076 nan 4.420 nan 0.000 0.231 209 P C -0.581 176.267 177.300 -0.752 0.000 1.168 209 P CA 1.128 63.917 63.100 -0.519 0.000 0.779 209 P CB 0.271 31.596 31.700 -0.625 0.000 0.844 210 Y N -1.409 118.808 120.300 -0.140 0.000 2.492 210 Y HA 0.278 4.828 4.550 -0.000 0.000 0.346 210 Y C 0.621 176.385 175.900 -0.226 0.000 0.997 210 Y CA -1.040 56.964 58.100 -0.161 0.000 1.025 210 Y CB 0.937 39.307 38.460 -0.148 0.000 1.263 210 Y HN -0.436 nan 8.280 nan 0.000 0.454 211 T N 2.618 117.073 114.554 -0.166 0.000 2.800 211 T HA 0.109 4.459 4.350 -0.000 0.000 0.283 211 T C -0.174 174.278 174.700 -0.413 0.000 0.999 211 T CA 0.565 62.409 62.100 -0.427 0.000 1.176 211 T CB -0.317 68.004 68.868 -0.911 0.000 0.973 211 T HN 0.569 nan 8.240 nan 0.000 0.519 212 T N 4.629 118.946 114.554 -0.395 0.000 2.879 212 T HA 0.298 4.648 4.350 -0.000 0.000 0.290 212 T C -0.453 173.933 174.700 -0.523 0.000 0.993 212 T CA -0.788 61.073 62.100 -0.399 0.000 0.975 212 T CB 0.787 69.470 68.868 -0.309 0.000 0.981 212 T HN 0.558 nan 8.240 nan 0.000 0.439 213 H N 2.133 121.003 119.070 -0.333 0.000 2.467 213 H HA 0.404 4.960 4.556 -0.000 0.000 0.331 213 H C -0.961 174.079 175.328 -0.480 0.000 1.120 213 H CA -0.515 55.400 56.048 -0.222 0.000 1.270 213 H CB 1.099 30.789 29.762 -0.120 0.000 1.466 213 H HN 0.468 nan 8.280 nan 0.000 0.504 214 F N 2.852 122.853 119.950 0.085 0.000 2.434 214 F HA 0.121 4.647 4.527 -0.000 0.000 0.355 214 F C -0.169 175.659 175.800 0.046 0.000 1.115 214 F CA -0.850 57.181 58.000 0.052 0.000 1.010 214 F CB 1.112 40.149 39.000 0.062 0.000 1.234 214 F HN 0.233 nan 8.300 nan 0.000 0.439 215 L N 5.976 127.271 121.223 0.121 0.000 2.255 215 L HA 0.514 4.854 4.340 -0.000 0.000 0.289 215 L C -0.718 176.216 176.870 0.106 0.000 1.046 215 L CA -0.720 54.169 54.840 0.081 0.000 0.816 215 L CB 0.199 42.255 42.059 -0.005 0.000 1.197 215 L HN 0.312 nan 8.230 nan 0.000 0.427 216 I N 4.983 125.617 120.570 0.107 0.000 2.256 216 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 216 I C 0.865 177.039 176.117 0.096 0.000 1.127 216 I CA -0.005 61.354 61.300 0.099 0.000 1.247 216 I CB -0.211 37.834 38.000 0.075 0.000 1.460 216 I HN 0.739 nan 8.210 nan 0.000 0.511 217 S N 4.993 120.768 115.700 0.125 0.000 2.632 217 S HA 0.331 4.801 4.470 -0.000 0.000 0.267 217 S C 0.583 175.267 174.600 0.139 0.000 1.276 217 S CA -0.455 57.820 58.200 0.126 0.000 0.998 217 S CB 0.973 64.255 63.200 0.137 0.000 0.953 217 S HN 0.748 nan 8.310 nan 0.000 0.547 218 N N 0.082 118.848 118.700 0.110 0.000 2.194 218 N HA 0.269 5.009 4.740 -0.000 0.000 0.231 218 N C -0.152 175.415 175.510 0.096 0.000 1.247 218 N CA -0.671 52.438 53.050 0.098 0.000 0.884 218 N CB 0.277 38.799 38.487 0.058 0.000 1.146 218 N HN 0.452 nan 8.380 nan 0.000 0.516 219 N N 0.437 119.192 118.700 0.091 0.000 2.142 219 N HA 0.070 4.810 4.740 -0.000 0.000 0.233 219 N C -0.597 174.927 175.510 0.022 0.000 1.335 219 N CA 0.015 53.104 53.050 0.065 0.000 0.837 219 N CB 0.755 39.281 38.487 0.064 0.000 1.238 219 N HN 0.249 nan 8.380 nan 0.000 0.501 220 E N 1.242 121.415 120.200 -0.046 0.000 2.569 220 E HA 0.010 4.360 4.350 -0.000 0.000 0.258 220 E C 0.664 177.178 176.600 -0.144 0.000 1.390 220 E CA 0.208 56.495 56.400 -0.188 0.000 1.049 220 E CB 0.479 29.846 29.700 -0.554 0.000 1.009 220 E HN 0.114 nan 8.360 nan 0.000 0.580 221 E N -2.761 117.357 120.200 -0.137 0.000 3.680 221 E HA -0.391 3.959 4.350 -0.000 0.000 0.309 221 E C 1.239 177.847 176.600 0.013 0.000 0.793 221 E CA 1.061 57.451 56.400 -0.017 0.000 1.083 221 E CB -2.845 26.887 29.700 0.054 0.000 1.548 221 E HN 0.736 nan 8.360 nan 0.000 0.456 230 I N 4.138 124.515 120.570 -0.322 0.000 2.493 230 I HA 0.340 4.510 4.170 -0.000 0.000 0.279 230 I C -2.135 173.808 176.117 -0.290 0.000 1.045 230 I CA -1.649 59.418 61.300 -0.388 0.000 1.106 230 I CB 1.621 39.262 38.000 -0.600 0.000 1.216 230 I HN 0.352 nan 8.210 nan 0.000 0.459 231 P HA -0.108 nan 4.420 nan 0.000 0.257 231 P C 1.076 178.253 177.300 -0.205 0.000 1.153 231 P CA 0.356 63.300 63.100 -0.259 0.000 0.762 231 P CB 0.641 32.129 31.700 -0.353 0.000 0.743 232 E N 3.203 123.322 120.200 -0.134 0.000 2.312 232 E HA -0.286 4.064 4.350 -0.000 0.000 0.209 232 E C 0.993 177.526 176.600 -0.111 0.000 1.047 232 E CA 1.493 57.844 56.400 -0.081 0.000 0.840 232 E CB 0.285 29.951 29.700 -0.056 0.000 0.738 232 E HN 0.597 nan 8.360 nan 0.000 0.478 233 E N -0.459 119.610 120.200 -0.218 0.000 2.476 233 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 233 E C 0.015 176.528 176.600 -0.144 0.000 1.029 233 E CA 0.001 56.265 56.400 -0.227 0.000 0.896 233 E CB -0.064 29.381 29.700 -0.425 0.000 1.012 233 E HN -0.101 nan 8.360 nan 0.000 0.475 234 T N 1.539 116.024 114.554 -0.115 0.000 2.784 234 T HA 0.127 4.477 4.350 -0.000 0.000 0.291 234 T C 1.189 175.865 174.700 -0.040 0.000 0.942 234 T CA -0.148 61.928 62.100 -0.040 0.000 1.161 234 T CB 1.798 70.615 68.868 -0.085 0.000 0.885 234 T HN -0.090 nan 8.240 nan 0.000 0.534 235 V N 2.836 122.719 119.914 -0.051 0.000 2.575 235 V HA 0.131 4.250 4.120 -0.000 0.000 0.242 235 V C 0.996 177.039 176.094 -0.084 0.000 1.045 235 V CA 1.168 63.422 62.300 -0.077 0.000 1.065 235 V CB 0.104 31.856 31.823 -0.117 0.000 0.717 235 V HN 0.780 nan 8.190 nan 0.000 0.467 236 E N -1.162 118.991 120.200 -0.078 0.000 2.288 236 E HA 0.432 4.782 4.350 -0.000 0.000 0.268 236 E C -1.853 174.751 176.600 0.006 0.000 0.885 236 E CA -0.666 55.712 56.400 -0.037 0.000 0.767 236 E CB 2.575 32.284 29.700 0.014 0.000 1.220 236 E HN 0.193 nan 8.360 nan 0.000 0.427 237 Y N 2.897 123.094 120.300 -0.172 0.000 2.349 237 Y HA 0.370 4.919 4.550 -0.000 0.000 0.324 237 Y C -1.887 173.943 175.900 -0.117 0.000 1.005 237 Y CA -1.106 56.870 58.100 -0.206 0.000 1.240 237 Y CB 0.735 38.897 38.460 -0.496 0.000 1.117 237 Y HN 0.416 nan 8.280 nan 0.000 0.463 238 L N 5.966 127.251 121.223 0.102 0.000 2.282 238 L HA 0.903 5.243 4.340 -0.000 0.000 0.288 238 L C -0.632 176.326 176.870 0.147 0.000 1.033 238 L CA -0.365 54.523 54.840 0.080 0.000 0.807 238 L CB 1.015 43.005 42.059 -0.116 0.000 1.209 238 L HN 0.708 nan 8.230 nan 0.000 0.423 239 A N 4.930 127.892 122.820 0.236 0.000 2.301 239 A HA 0.694 5.014 4.320 -0.000 0.000 0.312 239 A C -0.872 176.791 177.584 0.131 0.000 1.182 239 A CA -0.541 51.640 52.037 0.240 0.000 0.826 239 A CB 0.936 20.122 19.000 0.311 0.000 1.134 239 A HN 0.562 nan 8.150 nan 0.000 0.501 240 V N 3.473 123.473 119.914 0.144 0.000 2.293 240 V HA 0.488 4.607 4.120 -0.000 0.000 0.275 240 V C -0.581 175.599 176.094 0.143 0.000 1.021 240 V CA -0.313 62.061 62.300 0.124 0.000 0.815 240 V CB 0.443 32.337 31.823 0.119 0.000 1.025 240 V HN 0.988 nan 8.190 nan 0.000 0.448 244 A N 0.211 122.948 122.820 -0.139 0.000 2.331 244 A HA 0.759 5.079 4.320 -0.000 0.000 0.283 244 A C -0.056 177.575 177.584 0.078 0.000 1.142 244 A CA -0.259 51.788 52.037 0.017 0.000 0.812 244 A CB 0.352 19.435 19.000 0.138 0.000 1.074 244 A HN 0.847 nan 8.150 nan 0.000 0.497 245 L N 1.957 123.225 121.223 0.075 0.000 2.431 245 L HA 0.532 4.872 4.340 -0.000 0.000 0.260 245 L C 1.910 178.825 176.870 0.075 0.000 1.098 245 L CA 0.534 55.417 54.840 0.072 0.000 0.800 245 L CB -0.014 42.100 42.059 0.091 0.000 1.210 245 L HN 0.779 nan 8.230 nan 0.000 0.465 246 G N 0.053 108.854 108.800 0.002 0.000 2.503 246 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.221 246 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.221 246 G C -0.143 174.812 174.900 0.091 0.000 1.131 246 G CA 1.274 46.392 45.100 0.031 0.000 0.756 246 G HN 0.831 nan 8.290 nan 0.000 0.572 247 D N -2.037 118.406 120.400 0.072 0.000 2.375 247 D HA 0.512 5.152 4.640 -0.000 0.000 0.241 247 D C 0.187 176.526 176.300 0.064 0.000 1.361 247 D CA -0.024 54.018 54.000 0.070 0.000 0.995 247 D CB 0.784 41.616 40.800 0.054 0.000 1.312 247 D HN 0.819 nan 8.370 nan 0.000 0.576 252 D N 0.795 121.235 120.400 0.065 0.000 2.461 252 D HA 0.416 5.056 4.640 -0.000 0.000 0.240 252 D C 0.225 176.504 176.300 -0.036 0.000 1.094 252 D CA -0.367 53.680 54.000 0.079 0.000 0.868 252 D CB 1.321 42.191 40.800 0.116 0.000 1.062 252 D HN 0.572 nan 8.370 nan 0.000 0.530 253 E N 2.293 122.329 120.200 -0.272 0.000 2.416 253 E HA -0.012 4.338 4.350 -0.000 0.000 0.189 253 E C -0.067 176.102 176.600 -0.718 0.000 1.091 253 E CA 0.269 56.368 56.400 -0.502 0.000 0.889 253 E CB 0.216 29.576 29.700 -0.565 0.000 1.015 253 E HN 0.626 nan 8.360 nan 0.000 0.479 254 Y N -0.818 119.553 120.300 0.120 0.000 2.626 254 Y HA 0.143 4.693 4.550 -0.000 0.000 0.248 254 Y C 0.646 176.652 175.900 0.177 0.000 1.147 254 Y CA -0.505 57.678 58.100 0.138 0.000 1.219 254 Y CB 0.766 39.266 38.460 0.068 0.000 1.279 254 Y HN -0.063 nan 8.280 nan 0.000 0.541 255 T N -3.066 111.612 114.554 0.206 0.000 2.865 255 T HA 0.592 4.942 4.350 -0.000 0.000 0.294 255 T C -1.017 173.776 174.700 0.155 0.000 1.119 255 T CA -0.958 61.228 62.100 0.144 0.000 1.007 255 T CB 1.808 70.712 68.868 0.059 0.000 1.225 255 T HN -0.165 nan 8.240 nan 0.000 0.515 256 V N 2.191 122.200 119.914 0.158 0.000 2.546 256 V HA 0.590 4.710 4.120 -0.000 0.000 0.284 256 V C -0.010 176.180 176.094 0.161 0.000 1.050 256 V CA -0.343 62.057 62.300 0.167 0.000 0.981 256 V CB 1.129 33.060 31.823 0.180 0.000 0.990 256 V HN 1.166 nan 8.190 nan 0.000 0.474 257 S N 8.123 123.919 115.700 0.161 0.000 2.480 257 S HA 0.630 5.100 4.470 -0.000 0.000 0.286 257 S C -0.529 174.153 174.600 0.137 0.000 1.180 257 S CA -0.791 57.518 58.200 0.180 0.000 1.075 257 S CB 1.201 64.559 63.200 0.265 0.000 0.996 257 S HN 0.567 nan 8.310 nan 0.000 0.487 258 I N 2.042 122.667 120.570 0.091 0.000 2.336 258 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 258 I C 0.278 176.334 176.117 -0.102 0.000 0.991 258 I CA -0.688 60.607 61.300 -0.008 0.000 1.227 258 I CB 1.018 39.022 38.000 0.006 0.000 1.366 258 I HN 0.739 nan 8.210 nan 0.000 0.466 259 C N 5.701 124.843 119.300 -0.263 0.000 2.415 259 C HA 0.556 5.016 4.460 -0.000 0.000 0.369 259 C C 1.534 176.410 174.990 -0.190 0.000 1.279 259 C CA -0.233 58.512 59.018 -0.455 0.000 1.886 259 C CB 0.219 27.512 27.740 -0.745 0.000 2.468 259 C HN 0.971 nan 8.230 nan 0.000 0.553 260 A N 4.903 127.663 122.820 -0.100 0.000 2.030 260 A HA 0.270 4.590 4.320 -0.000 0.000 0.215 260 A C 0.753 178.400 177.584 0.105 0.000 1.164 260 A CA 0.772 52.828 52.037 0.032 0.000 0.697 260 A CB 0.072 19.081 19.000 0.016 0.000 0.827 260 A HN 0.835 nan 8.150 nan 0.000 0.457 261 K N -0.047 120.394 120.400 0.069 0.000 2.598 261 K HA 0.339 4.659 4.320 -0.000 0.000 0.271 261 K C -2.575 174.050 176.600 0.042 0.000 0.947 261 K CA -0.235 56.088 56.287 0.060 0.000 0.854 261 K CB 1.319 33.802 32.500 -0.028 0.000 1.401 261 K HN 0.269 nan 8.250 nan 0.000 0.415 262 D N 0.328 120.753 120.400 0.043 0.000 2.636 262 D HA 0.201 4.840 4.640 -0.000 0.000 0.275 262 D C 0.724 177.024 176.300 0.000 0.000 1.130 262 D CA -0.380 53.665 54.000 0.075 0.000 1.031 262 D CB 1.168 42.112 40.800 0.240 0.000 1.451 262 D HN 0.353 nan 8.370 nan 0.000 0.505 263 S N -0.409 115.308 115.700 0.028 0.000 2.434 263 S HA -0.286 4.184 4.470 -0.000 0.000 0.250 263 S C 1.223 175.804 174.600 -0.031 0.000 1.102 263 S CA 2.384 60.589 58.200 0.008 0.000 1.104 263 S CB -0.867 62.365 63.200 0.053 0.000 0.957 263 S HN 0.725 nan 8.310 nan 0.000 0.456 264 S N 0.261 115.925 115.700 -0.059 0.000 2.519 264 S HA 0.596 5.066 4.470 -0.000 0.000 0.245 264 S C 0.547 175.034 174.600 -0.187 0.000 1.152 264 S CA 0.142 58.275 58.200 -0.111 0.000 1.175 264 S CB -0.328 62.805 63.200 -0.112 0.000 0.829 264 S HN 1.382 nan 8.310 nan 0.000 0.472 265 G N 1.678 110.377 108.800 -0.167 0.000 2.707 265 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 265 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 265 G C -3.385 171.362 174.900 -0.256 0.000 1.315 265 G CA -1.135 43.850 45.100 -0.193 0.000 0.832 265 G HN 0.350 nan 8.290 nan 0.000 0.573 266 P HA 0.311 nan 4.420 nan 0.000 0.266 266 P C -0.172 177.002 177.300 -0.211 0.000 1.195 266 P CA 0.156 63.169 63.100 -0.145 0.000 0.768 266 P CB 0.167 31.796 31.700 -0.117 0.000 0.838 267 Y N 0.320 120.613 120.300 -0.011 0.000 2.299 267 Y HA 0.126 4.676 4.550 -0.000 0.000 0.335 267 Y C 1.642 177.606 175.900 0.107 0.000 1.287 267 Y CA 0.105 58.236 58.100 0.052 0.000 1.424 267 Y CB 0.057 38.546 38.460 0.048 0.000 1.326 267 Y HN 0.428 nan 8.280 nan 0.000 0.567 268 H N 1.298 120.510 119.070 0.238 0.000 3.140 268 H HA -0.147 4.409 4.556 -0.000 0.000 0.316 268 H C 0.421 175.887 175.328 0.230 0.000 0.986 268 H CA 0.703 56.864 56.048 0.190 0.000 1.397 268 H CB 0.192 30.057 29.762 0.172 0.000 1.377 268 H HN 0.769 nan 8.280 nan 0.000 0.585 269 Y N 4.115 124.246 120.300 -0.281 0.000 2.231 269 Y HA -0.071 4.479 4.550 -0.000 0.000 0.294 269 Y C 2.257 178.139 175.900 -0.030 0.000 1.120 269 Y CA 0.683 58.712 58.100 -0.118 0.000 1.141 269 Y CB -0.113 38.255 38.460 -0.154 0.000 1.022 269 Y HN 0.768 nan 8.280 nan 0.000 0.523 270 A N 0.555 123.300 122.820 -0.125 0.000 1.883 270 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 270 A C 2.048 179.718 177.584 0.143 0.000 1.186 270 A CA 1.858 53.877 52.037 -0.029 0.000 0.624 270 A CB -1.223 17.844 19.000 0.112 0.000 0.822 270 A HN 0.550 nan 8.150 nan 0.000 0.444 271 L N 0.034 121.494 121.223 0.395 0.000 2.083 271 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 271 L C 2.460 179.439 176.870 0.182 0.000 1.083 271 L CA 2.398 57.389 54.840 0.252 0.000 0.752 271 L CB -0.611 41.573 42.059 0.209 0.000 0.899 271 L HN 0.525 nan 8.230 nan 0.000 0.433 272 R N -0.376 120.217 120.500 0.156 0.000 2.073 272 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 272 R C 2.160 178.480 176.300 0.033 0.000 1.120 272 R CA 1.216 57.368 56.100 0.087 0.000 0.967 272 R CB -0.173 30.209 30.300 0.137 0.000 0.862 272 R HN 0.352 nan 8.270 nan 0.000 0.436 273 K N -0.238 120.157 120.400 -0.008 0.000 2.103 273 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 273 K C 2.107 178.702 176.600 -0.008 0.000 1.048 273 K CA 1.553 57.801 56.287 -0.065 0.000 0.930 273 K CB -0.468 31.906 32.500 -0.210 0.000 0.716 273 K HN 0.465 nan 8.250 nan 0.000 0.444 274 H N 1.139 120.174 119.070 -0.059 0.000 2.290 274 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 274 H C 2.158 177.462 175.328 -0.041 0.000 1.087 274 H CA 1.600 57.632 56.048 -0.027 0.000 1.291 274 H CB 0.010 29.788 29.762 0.027 0.000 1.369 274 H HN 0.084 nan 8.280 nan 0.000 0.492 275 L N 0.172 121.330 121.223 -0.108 0.000 2.083 275 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 275 L C 2.886 179.597 176.870 -0.264 0.000 1.083 275 L CA 0.752 55.471 54.840 -0.202 0.000 0.752 275 L CB -0.297 41.668 42.059 -0.156 0.000 0.899 275 L HN 0.145 nan 8.230 nan 0.000 0.433 276 V N -0.432 119.319 119.914 -0.271 0.000 2.295 276 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 276 V C 2.528 178.363 176.094 -0.430 0.000 1.049 276 V CA 1.844 63.860 62.300 -0.473 0.000 1.024 276 V CB -0.340 31.310 31.823 -0.288 0.000 0.648 276 V HN 0.380 nan 8.190 nan 0.000 0.447 277 E N 0.053 120.105 120.200 -0.246 0.000 2.106 277 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 277 E C 2.065 178.547 176.600 -0.196 0.000 0.984 277 E CA 1.041 57.334 56.400 -0.179 0.000 0.806 277 E CB -0.383 29.262 29.700 -0.091 0.000 0.750 277 E HN 0.520 nan 8.360 nan 0.000 0.458 278 L N -0.393 120.683 121.223 -0.245 0.000 2.079 278 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 278 L C 2.289 179.066 176.870 -0.156 0.000 1.081 278 L CA 1.217 55.933 54.840 -0.208 0.000 0.752 278 L CB -0.422 41.483 42.059 -0.256 0.000 0.896 278 L HN 0.178 nan 8.230 nan 0.000 0.433 279 A N -0.330 122.350 122.820 -0.233 0.000 1.872 279 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 279 A C 2.313 179.816 177.584 -0.135 0.000 1.187 279 A CA 1.157 53.085 52.037 -0.182 0.000 0.614 279 A CB -0.245 18.542 19.000 -0.355 0.000 0.826 279 A HN 0.231 nan 8.150 nan 0.000 0.442 280 K N -0.505 119.771 120.400 -0.207 0.000 2.032 280 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 280 K C 2.081 178.518 176.600 -0.272 0.000 1.048 280 K CA 1.885 58.078 56.287 -0.158 0.000 0.927 280 K CB -0.737 31.689 32.500 -0.123 0.000 0.712 280 K HN 0.495 nan 8.250 nan 0.000 0.441 281 T N 1.732 116.175 114.554 -0.186 0.000 2.759 281 T HA -0.091 4.259 4.350 -0.000 0.000 0.269 281 T C 1.301 175.949 174.700 -0.086 0.000 1.042 281 T CA 1.234 63.253 62.100 -0.135 0.000 1.140 281 T CB -0.091 68.739 68.868 -0.064 0.000 0.864 281 T HN 0.257 nan 8.240 nan 0.000 0.455 282 N N 0.175 118.857 118.700 -0.029 0.000 2.238 282 N HA 0.041 4.780 4.740 -0.000 0.000 0.222 282 N C -0.583 175.055 175.510 0.213 0.000 1.133 282 N CA -0.040 53.084 53.050 0.124 0.000 0.854 282 N CB 0.288 38.848 38.487 0.121 0.000 1.041 282 N HN 0.479 nan 8.380 nan 0.000 0.510 283 H N -0.128 118.994 119.070 0.088 0.000 2.820 283 H HA -0.134 4.422 4.556 -0.000 0.000 0.295 283 H C -0.081 175.329 175.328 0.137 0.000 1.187 283 H CA 0.586 56.696 56.048 0.104 0.000 1.144 283 H CB -1.793 28.025 29.762 0.093 0.000 1.354 283 H HN 0.331 nan 8.280 nan 0.000 0.395 284 I N 2.079 122.762 120.570 0.189 0.000 2.371 284 I HA 0.029 4.199 4.170 -0.000 0.000 0.290 284 I C 0.886 176.997 176.117 -0.009 0.000 1.028 284 I CA -0.160 61.249 61.300 0.183 0.000 1.345 284 I CB 0.930 39.057 38.000 0.212 0.000 1.407 284 I HN -0.058 nan 8.210 nan 0.000 0.501 285 E N 7.261 127.146 120.200 -0.525 0.000 2.383 285 E HA 0.048 4.398 4.350 -0.000 0.000 0.257 285 E C -0.869 175.619 176.600 -0.187 0.000 1.079 285 E CA 0.295 56.439 56.400 -0.426 0.000 0.934 285 E CB 0.172 29.481 29.700 -0.652 0.000 0.978 285 E HN 0.453 nan 8.360 nan 0.000 0.462 286 Y N 0.302 120.526 120.300 -0.126 0.000 2.662 286 Y HA 0.755 5.305 4.550 -0.000 0.000 0.335 286 Y C -0.588 175.305 175.900 -0.012 0.000 1.066 286 Y CA -1.692 56.379 58.100 -0.047 0.000 1.116 286 Y CB 1.523 39.965 38.460 -0.030 0.000 1.308 286 Y HN 0.191 nan 8.280 nan 0.000 0.502 287 K N 1.381 121.812 120.400 0.051 0.000 2.550 287 K HA 0.550 4.869 4.320 -0.000 0.000 0.252 287 K C -1.944 174.741 176.600 0.142 0.000 0.943 287 K CA -0.852 55.419 56.287 -0.026 0.000 0.806 287 K CB 2.273 34.773 32.500 0.001 0.000 1.289 287 K HN 0.900 nan 8.250 nan 0.000 0.435 288 V N 1.472 121.468 119.914 0.137 0.000 2.567 288 V HA 0.658 4.778 4.120 -0.000 0.000 0.289 288 V C -1.049 175.081 176.094 0.060 0.000 1.049 288 V CA 0.142 62.516 62.300 0.123 0.000 0.969 288 V CB 1.522 33.429 31.823 0.140 0.000 0.995 288 V HN 0.789 nan 8.190 nan 0.000 0.471 289 D N 3.879 124.283 120.400 0.007 0.000 2.645 289 D HA 0.554 5.194 4.640 -0.000 0.000 0.228 289 D C -1.000 175.233 176.300 -0.112 0.000 1.148 289 D CA -0.151 53.849 54.000 -0.000 0.000 0.860 289 D CB 2.396 43.275 40.800 0.131 0.000 1.548 289 D HN 0.650 nan 8.370 nan 0.000 0.460 290 I N 2.423 122.982 120.570 -0.019 0.000 2.355 290 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 290 I C -0.712 175.472 176.117 0.110 0.000 0.999 290 I CA -0.714 60.563 61.300 -0.039 0.000 1.163 290 I CB 0.763 38.746 38.000 -0.028 0.000 1.316 290 I HN 0.120 nan 8.210 nan 0.000 0.454 291 Y N 7.681 127.978 120.300 -0.005 0.000 2.535 291 Y HA 0.303 4.853 4.550 -0.000 0.000 0.349 291 Y C -1.739 174.085 175.900 -0.126 0.000 0.992 291 Y CA -3.341 54.737 58.100 -0.037 0.000 1.248 291 Y CB -0.206 38.278 38.460 0.040 0.000 1.124 291 Y HN 0.470 nan 8.280 nan 0.000 0.520 292 P HA -0.079 nan 4.420 nan 0.000 0.226 292 P C -0.397 176.677 177.300 -0.376 0.000 1.153 292 P CA 1.433 64.298 63.100 -0.391 0.000 0.777 292 P CB 0.047 31.336 31.700 -0.684 0.000 0.794 293 Y N -3.641 116.721 120.300 0.104 0.000 2.699 293 Y HA 0.445 4.995 4.550 -0.000 0.000 0.282 293 Y C 1.023 176.974 175.900 0.085 0.000 1.058 293 Y CA -1.463 56.679 58.100 0.070 0.000 1.194 293 Y CB -1.119 37.364 38.460 0.040 0.000 1.193 293 Y HN -0.113 nan 8.280 nan 0.000 0.562 304 A N 1.264 123.803 122.820 -0.468 0.000 2.410 304 A HA 0.565 4.884 4.320 -0.000 0.000 0.292 304 A C 1.169 178.686 177.584 -0.112 0.000 1.232 304 A CA 0.512 52.367 52.037 -0.303 0.000 0.893 304 A CB -0.334 18.413 19.000 -0.421 0.000 1.131 304 A HN 1.684 nan 8.150 nan 0.000 0.530 305 G N 1.614 110.395 108.800 -0.032 0.000 3.815 305 G HA2 0.431 4.391 3.960 -0.000 0.000 0.265 305 G HA3 0.431 4.391 3.960 -0.000 0.000 0.265 305 G C -0.171 174.537 174.900 -0.319 0.000 1.026 305 G CA -0.135 44.853 45.100 -0.188 0.000 0.868 305 G HN 0.477 nan 8.290 nan 0.000 0.476 306 F N 0.227 120.201 119.950 0.041 0.000 2.483 306 F HA 0.429 4.956 4.527 -0.000 0.000 0.329 306 F C 0.146 175.990 175.800 0.072 0.000 1.064 306 F CA -1.080 56.957 58.000 0.062 0.000 0.986 306 F CB 1.881 40.937 39.000 0.092 0.000 1.218 306 F HN -0.168 nan 8.300 nan 0.000 0.484 307 D N 2.112 122.661 120.400 0.249 0.000 2.994 307 D HA 0.280 4.920 4.640 -0.000 0.000 0.240 307 D C -0.964 175.408 176.300 0.120 0.000 1.195 307 D CA 0.397 54.480 54.000 0.139 0.000 0.957 307 D CB -0.230 40.626 40.800 0.092 0.000 1.105 307 D HN 0.122 nan 8.370 nan 0.000 0.477 308 V N 1.004 121.008 119.914 0.150 0.000 3.078 308 V HA 0.339 4.459 4.120 -0.000 0.000 0.311 308 V C 0.034 176.160 176.094 0.052 0.000 1.138 308 V CA -1.108 61.233 62.300 0.068 0.000 1.007 308 V CB 2.663 34.512 31.823 0.043 0.000 1.045 308 V HN -0.033 nan 8.190 nan 0.000 0.432 309 K N 2.722 123.080 120.400 -0.070 0.000 2.248 309 K HA 0.449 4.769 4.320 -0.000 0.000 0.281 309 K C -0.658 175.915 176.600 -0.045 0.000 1.054 309 K CA -0.428 55.779 56.287 -0.132 0.000 0.903 309 K CB 0.364 32.637 32.500 -0.379 0.000 1.077 309 K HN 0.653 nan 8.250 nan 0.000 0.474 310 H N 1.068 120.198 119.070 0.100 0.000 2.467 310 H HA 0.553 5.109 4.556 -0.000 0.000 0.331 310 H C -0.554 174.954 175.328 0.301 0.000 1.120 310 H CA -0.521 55.649 56.048 0.203 0.000 1.270 310 H CB 1.985 31.847 29.762 0.166 0.000 1.466 310 H HN 0.691 nan 8.280 nan 0.000 0.504 311 A N 3.221 126.218 122.820 0.296 0.000 2.556 311 A HA 0.589 4.909 4.320 -0.000 0.000 0.294 311 A C -1.577 175.870 177.584 -0.229 0.000 1.091 311 A CA -0.698 51.348 52.037 0.014 0.000 0.704 311 A CB 2.085 21.039 19.000 -0.077 0.000 1.300 311 A HN 0.596 nan 8.150 nan 0.000 0.406 312 L N 2.656 123.553 121.223 -0.543 0.000 2.476 312 L HA 0.707 5.047 4.340 -0.000 0.000 0.269 312 L C -1.185 175.539 176.870 -0.243 0.000 0.965 312 L CA -0.659 53.930 54.840 -0.417 0.000 0.845 312 L CB 1.326 42.953 42.059 -0.721 0.000 1.259 312 L HN 0.893 nan 8.230 nan 0.000 0.403 313 I N 1.008 121.531 120.570 -0.079 0.000 3.206 313 I HA 1.050 5.220 4.170 -0.000 0.000 0.313 313 I C -0.360 175.816 176.117 0.097 0.000 1.103 313 I CA -0.717 60.587 61.300 0.007 0.000 0.985 313 I CB 2.506 40.499 38.000 -0.012 0.000 1.240 313 I HN 0.586 nan 8.210 nan 0.000 0.464 314 G N 0.827 109.704 108.800 0.129 0.000 2.387 314 G HA2 0.563 4.523 3.960 -0.000 0.000 0.294 314 G HA3 0.563 4.523 3.960 -0.000 0.000 0.294 314 G C -1.230 173.738 174.900 0.113 0.000 1.509 314 G CA -0.394 44.778 45.100 0.119 0.000 0.806 314 G HN 1.072 nan 8.290 nan 0.000 0.546 315 A N -0.583 122.290 122.820 0.088 0.000 2.587 315 A HA 0.516 4.835 4.320 -0.000 0.000 0.235 315 A C 1.180 178.797 177.584 0.054 0.000 1.044 315 A CA 0.996 53.076 52.037 0.073 0.000 0.754 315 A CB 0.057 19.087 19.000 0.050 0.000 0.968 315 A HN 2.114 nan 8.150 nan 0.000 0.509 316 G N 1.908 110.738 108.800 0.050 0.000 2.360 316 G HA2 0.479 4.439 3.960 -0.000 0.000 0.279 316 G HA3 0.479 4.439 3.960 -0.000 0.000 0.279 316 G C 0.111 175.003 174.900 -0.014 0.000 1.189 316 G CA -0.209 44.905 45.100 0.023 0.000 0.941 316 G HN 1.066 nan 8.290 nan 0.000 0.445 317 I N 0.441 120.995 120.570 -0.027 0.000 2.460 317 I HA 0.583 4.753 4.170 -0.000 0.000 0.298 317 I C -0.797 175.309 176.117 -0.019 0.000 0.989 317 I CA -2.038 59.249 61.300 -0.021 0.000 1.173 317 I CB 1.673 39.662 38.000 -0.017 0.000 1.338 317 I HN 0.313 nan 8.210 nan 0.000 0.456 318 D N 3.489 123.886 120.400 -0.005 0.000 2.313 318 D HA 0.298 4.938 4.640 -0.000 0.000 0.247 318 D C 0.518 176.828 176.300 0.016 0.000 1.094 318 D CA 0.854 54.858 54.000 0.008 0.000 0.925 318 D CB 0.843 41.650 40.800 0.012 0.000 1.188 318 D HN 0.877 nan 8.370 nan 0.000 0.430 319 S N 1.079 116.795 115.700 0.027 0.000 3.628 319 S HA -0.204 4.266 4.470 -0.000 0.000 0.373 319 S C 0.143 174.756 174.600 0.021 0.000 0.968 319 S CA 0.631 58.857 58.200 0.044 0.000 1.215 319 S CB -1.758 61.486 63.200 0.074 0.000 0.912 319 S HN 0.675 nan 8.310 nan 0.000 0.495 324 E N 2.182 122.422 120.200 0.066 0.000 2.235 324 E HA 0.889 5.239 4.350 -0.000 0.000 0.265 324 E C -0.921 175.707 176.600 0.047 0.000 0.940 324 E CA -1.340 55.083 56.400 0.037 0.000 0.819 324 E CB 3.405 33.101 29.700 -0.006 0.000 1.206 324 E HN 0.590 nan 8.360 nan 0.000 0.409 325 R N 0.322 120.847 120.500 0.042 0.000 2.680 325 R HA 0.461 4.801 4.340 -0.000 0.000 0.269 325 R C -1.701 174.642 176.300 0.072 0.000 1.026 325 R CA -0.385 55.756 56.100 0.067 0.000 0.889 325 R CB 2.647 32.980 30.300 0.056 0.000 1.241 325 R HN 0.666 nan 8.270 nan 0.000 0.463 326 T N 0.107 114.730 114.554 0.115 0.000 2.821 326 T HA 0.294 4.644 4.350 -0.000 0.000 0.306 326 T C -1.755 173.024 174.700 0.131 0.000 1.313 326 T CA -0.543 61.602 62.100 0.074 0.000 1.012 326 T CB 1.068 69.945 68.868 0.016 0.000 1.298 326 T HN 0.583 nan 8.240 nan 0.000 0.502 327 H N 1.534 120.529 119.070 -0.126 0.000 2.472 327 H HA 0.295 4.851 4.556 -0.000 0.000 0.335 327 H C 1.311 176.565 175.328 -0.123 0.000 1.136 327 H CA 0.203 56.109 56.048 -0.237 0.000 1.264 327 H CB 1.856 31.415 29.762 -0.338 0.000 1.486 327 H HN 0.941 nan 8.280 nan 0.000 0.517 328 E N 1.338 121.113 120.200 -0.709 0.000 2.130 328 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 328 E C 1.658 178.159 176.600 -0.165 0.000 0.998 328 E CA 1.875 58.051 56.400 -0.373 0.000 0.806 328 E CB -0.066 29.410 29.700 -0.373 0.000 0.738 328 E HN 0.553 nan 8.360 nan 0.000 0.459 329 S N 0.666 116.355 115.700 -0.018 0.000 2.419 329 S HA -0.209 4.261 4.470 -0.000 0.000 0.233 329 S C 2.173 176.850 174.600 0.130 0.000 1.016 329 S CA 1.294 59.560 58.200 0.111 0.000 0.974 329 S CB -0.335 63.066 63.200 0.335 0.000 0.786 329 S HN 0.374 nan 8.310 nan 0.000 0.492 330 S N 0.949 116.746 115.700 0.162 0.000 2.470 330 S HA 0.154 4.624 4.470 -0.000 0.000 0.225 330 S C 1.686 176.357 174.600 0.118 0.000 1.006 330 S CA 0.369 58.676 58.200 0.179 0.000 0.934 330 S CB -0.590 62.672 63.200 0.103 0.000 0.778 330 S HN 0.586 nan 8.310 nan 0.000 0.517 331 I N 1.973 122.572 120.570 0.048 0.000 2.233 331 I HA -0.040 4.130 4.170 -0.000 0.000 0.243 331 I C 2.983 179.122 176.117 0.038 0.000 1.093 331 I CA 1.007 62.329 61.300 0.037 0.000 1.380 331 I CB -0.688 37.314 38.000 0.003 0.000 1.067 331 I HN 0.386 nan 8.210 nan 0.000 0.413 332 A N 0.660 123.469 122.820 -0.018 0.000 1.869 332 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 332 A C 2.270 179.829 177.584 -0.042 0.000 1.203 332 A CA 2.104 54.103 52.037 -0.063 0.000 0.638 332 A CB -1.172 17.717 19.000 -0.185 0.000 0.831 332 A HN 0.448 nan 8.150 nan 0.000 0.450 333 H N -0.545 118.585 119.070 0.099 0.000 2.319 333 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 333 H C 2.397 177.791 175.328 0.110 0.000 1.092 333 H CA 1.993 58.109 56.048 0.112 0.000 1.302 333 H CB -0.955 28.883 29.762 0.126 0.000 1.373 333 H HN 0.497 nan 8.280 nan 0.000 0.497 334 T N 0.999 115.678 114.554 0.208 0.000 2.788 334 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 334 T C 1.897 176.685 174.700 0.146 0.000 1.044 334 T CA 1.145 63.341 62.100 0.159 0.000 1.139 334 T CB -0.019 68.925 68.868 0.127 0.000 0.867 334 T HN 0.467 nan 8.240 nan 0.000 0.454 335 E N 0.827 121.102 120.200 0.126 0.000 2.072 335 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 335 E C 2.602 179.286 176.600 0.140 0.000 0.985 335 E CA 0.974 57.443 56.400 0.114 0.000 0.801 335 E CB -0.186 29.558 29.700 0.074 0.000 0.750 335 E HN 0.483 nan 8.360 nan 0.000 0.452 336 A N 1.575 124.479 122.820 0.141 0.000 1.902 336 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 336 A C 2.164 179.881 177.584 0.221 0.000 1.181 336 A CA 0.819 52.959 52.037 0.172 0.000 0.623 336 A CB -0.571 18.530 19.000 0.168 0.000 0.818 336 A HN 0.219 nan 8.150 nan 0.000 0.443 337 L N -0.408 120.930 121.223 0.191 0.000 2.017 337 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 337 L C 2.541 179.527 176.870 0.192 0.000 1.073 337 L CA 2.018 56.953 54.840 0.158 0.000 0.745 337 L CB -0.431 41.698 42.059 0.117 0.000 0.894 337 L HN 0.313 nan 8.230 nan 0.000 0.432 338 V N -0.859 119.179 119.914 0.207 0.000 2.407 338 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 338 V C 2.238 178.507 176.094 0.291 0.000 1.055 338 V CA 2.013 64.466 62.300 0.255 0.000 1.049 338 V CB -0.478 31.484 31.823 0.232 0.000 0.662 338 V HN 0.574 nan 8.190 nan 0.000 0.455 339 Y N 0.979 121.360 120.300 0.135 0.000 2.114 339 Y HA -0.156 4.393 4.550 -0.000 0.000 0.284 339 Y C 2.397 178.348 175.900 0.085 0.000 1.143 339 Y CA 2.294 60.451 58.100 0.095 0.000 1.135 339 Y CB -0.587 37.903 38.460 0.050 0.000 0.980 339 Y HN 0.277 nan 8.280 nan 0.000 0.499 340 A N -0.349 122.570 122.820 0.166 0.000 1.908 340 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 340 A C 2.164 179.750 177.584 0.003 0.000 1.181 340 A CA 1.833 53.896 52.037 0.044 0.000 0.627 340 A CB -1.717 17.341 19.000 0.097 0.000 0.818 340 A HN 0.791 nan 8.150 nan 0.000 0.445 341 Y N 0.684 120.964 120.300 -0.033 0.000 2.128 341 Y HA -0.099 4.451 4.550 -0.000 0.000 0.284 341 Y C 1.202 177.100 175.900 -0.004 0.000 1.154 341 Y CA 1.352 59.437 58.100 -0.024 0.000 1.149 341 Y CB -0.437 38.024 38.460 0.001 0.000 0.976 341 Y HN 0.120 nan 8.280 nan 0.000 0.505 345 N N 0.542 119.331 118.700 0.149 0.000 2.483 345 N HA 0.563 5.303 4.740 -0.000 0.000 0.269 345 N C -0.143 175.400 175.510 0.055 0.000 1.209 345 N CA -0.563 52.616 53.050 0.215 0.000 0.969 345 N CB 0.155 38.729 38.487 0.146 0.000 1.173 345 N HN 0.661 nan 8.380 nan 0.000 0.475 346 L N 0.960 122.159 121.223 -0.041 0.000 2.482 346 L HA 0.105 4.444 4.340 -0.000 0.000 0.273 346 L C 0.531 177.284 176.870 -0.195 0.000 1.228 346 L CA -0.291 54.413 54.840 -0.227 0.000 0.827 346 L CB 0.109 41.967 42.059 -0.335 0.000 1.099 346 L HN 0.467 nan 8.230 nan 0.000 0.494 347 I N 1.450 121.875 120.570 -0.241 0.000 2.352 347 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 347 I C 0.548 176.601 176.117 -0.107 0.000 1.036 347 I CA 0.195 61.369 61.300 -0.211 0.000 1.336 347 I CB 0.749 38.598 38.000 -0.253 0.000 1.407 347 I HN 0.716 nan 8.210 nan 0.000 0.497 348 E N 0.000 120.158 120.200 -0.069 0.000 2.725 348 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 348 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 348 E CB 0.000 29.688 29.700 -0.019 0.000 0.812 348 E HN 0.000 nan 8.360 nan 0.000 0.440