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 2wc3_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVKKFPEGFL WGVATASYQI EGSPLADGAG MSIWHTFSHT PGNVKNGDTG DATA SEQUENCE DVACDHYNRW KEDIEIIEKL GVKAYRFSIS WPRILPEGTG RVNQKGLDFY DATA SEQUENCE NRIIDTLLEK GITPFVTIYH WDLPFALQLK GGWANREIAD WFAEYSRVLF DATA SEQUENCE ENFGDRVKNW ITLNEPWVVA IVGHLYGVHA PGMRDIYVAF RAVHNLLRAH DATA SEQUENCE ARAVKVFRET VKDGKIGIVF NNGYFEPASE KEEDIRAVRF MHQFNNYPLF DATA SEQUENCE LNPIYRGDYP ELVLEFAREY LPENYKDDMS EIQEKIDFVG LNYYSGHLVK DATA SEQUENCE FDPDAXXKVS FVERDLPKTA MGWEIVPEGI YWILKKVKEE YNPPEVYITE DATA SEQUENCE NGAAFDDVVS EDGRVHDQNR IDYLKAHIGQ AWKAIQEGVP LKGYFVWSLL DATA SEQUENCE DNFEWAEGYS KRFGIVYVDY STQKRIVKDS GYWYSNVVKN NGLE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.394 175.510 -0.194 0.000 1.280 2 N CA 0.000 52.970 53.050 -0.133 0.000 0.885 2 N CB 0.000 38.441 38.487 -0.076 0.000 1.341 3 V N 2.246 122.042 119.914 -0.197 0.000 2.530 3 V HA 0.451 4.557 4.120 -0.023 0.000 0.282 3 V C -0.449 175.386 176.094 -0.431 0.000 1.048 3 V CA 0.283 62.449 62.300 -0.223 0.000 0.997 3 V CB 0.657 32.403 31.823 -0.129 0.000 0.987 3 V HN 0.059 nan 8.190 nan 0.000 0.477 4 K N 4.754 124.848 120.400 -0.510 0.000 2.705 4 K HA 0.344 4.650 4.320 -0.023 0.000 0.238 4 K C -1.140 175.234 176.600 -0.376 0.000 0.996 4 K CA -0.549 55.100 56.287 -1.063 0.000 1.007 4 K CB 1.821 33.380 32.500 -1.569 0.000 1.206 4 K HN 0.526 nan 8.250 nan 0.000 0.488 5 K N 2.072 122.475 120.400 0.005 0.000 2.183 5 K HA 0.424 4.730 4.320 -0.023 0.000 0.274 5 K C -0.232 176.594 176.600 0.377 0.000 1.009 5 K CA -0.596 55.843 56.287 0.252 0.000 0.888 5 K CB 0.424 33.028 32.500 0.172 0.000 1.078 5 K HN 0.244 nan 8.250 nan 0.000 0.459 6 F N 2.415 122.481 119.950 0.193 0.000 2.390 6 F HA 0.356 4.871 4.527 -0.020 0.000 0.307 6 F C -1.414 174.407 175.800 0.034 0.000 1.227 6 F CA -1.996 56.011 58.000 0.012 0.000 1.179 6 F CB -0.129 38.653 39.000 -0.362 0.000 1.280 6 F HN 0.400 nan 8.300 nan 0.000 0.548 7 P HA 0.050 nan 4.420 nan 0.000 0.269 7 P C -0.955 176.457 177.300 0.186 0.000 1.215 7 P CA -0.347 62.828 63.100 0.125 0.000 0.780 7 P CB 0.398 32.163 31.700 0.107 0.000 0.898 8 E N 1.787 122.068 120.200 0.135 0.000 2.502 8 E HA 0.177 4.513 4.350 -0.023 0.000 0.261 8 E C 1.253 177.937 176.600 0.140 0.000 0.974 8 E CA 1.387 57.865 56.400 0.130 0.000 0.936 8 E CB -0.810 28.944 29.700 0.089 0.000 0.926 8 E HN 0.720 nan 8.360 nan 0.000 0.459 9 G N 3.528 112.414 108.800 0.144 0.000 2.205 9 G HA2 -0.339 3.607 3.960 -0.023 0.000 0.261 9 G HA3 -0.339 3.607 3.960 -0.023 0.000 0.261 9 G C 0.190 175.150 174.900 0.100 0.000 0.980 9 G CA -0.030 45.137 45.100 0.113 0.000 0.632 9 G HN 0.617 nan 8.290 nan 0.000 0.533 10 F N 0.771 120.704 119.950 -0.030 0.000 2.629 10 F HA 0.430 4.942 4.527 -0.026 0.000 0.377 10 F C 0.590 176.205 175.800 -0.307 0.000 1.101 10 F CA -0.321 57.571 58.000 -0.180 0.000 1.301 10 F CB 0.457 39.323 39.000 -0.224 0.000 1.062 10 F HN 0.093 nan 8.300 nan 0.000 0.583 11 L N 7.563 128.243 121.223 -0.904 0.000 2.265 11 L HA 0.296 4.622 4.340 -0.023 0.000 0.289 11 L C -1.560 174.837 176.870 -0.788 0.000 1.033 11 L CA -0.495 53.989 54.840 -0.593 0.000 0.814 11 L CB 0.294 42.139 42.059 -0.357 0.000 1.203 11 L HN 0.552 nan 8.230 nan 0.000 0.423 12 W N 4.691 125.828 121.300 -0.273 0.000 2.349 12 W HA 0.693 5.336 4.660 -0.027 0.000 0.309 12 W C 0.597 176.947 176.519 -0.283 0.000 1.083 12 W CA -0.419 56.802 57.345 -0.205 0.000 1.224 12 W CB 1.773 31.112 29.460 -0.202 0.000 1.256 12 W HN 0.714 nan 8.180 nan 0.000 0.461 13 G N 0.990 109.693 108.800 -0.161 0.000 2.818 13 G HA2 0.764 4.710 3.960 -0.023 0.000 0.286 13 G HA3 0.764 4.710 3.960 -0.023 0.000 0.286 13 G C -1.306 173.715 174.900 0.201 0.000 1.364 13 G CA -0.934 44.008 45.100 -0.264 0.000 0.938 13 G HN 0.596 nan 8.290 nan 0.000 0.490 14 V N -3.234 116.882 119.914 0.337 0.000 2.962 14 V HA 0.961 5.067 4.120 -0.023 0.000 0.313 14 V C -0.061 176.291 176.094 0.430 0.000 1.099 14 V CA -0.816 61.684 62.300 0.333 0.000 0.971 14 V CB 1.215 33.180 31.823 0.237 0.000 1.028 14 V HN 1.693 nan 8.190 nan 0.000 0.430 15 A N 2.182 125.145 122.820 0.238 0.000 2.380 15 A HA 1.058 5.364 4.320 -0.023 0.000 0.315 15 A C -0.025 177.444 177.584 -0.190 0.000 1.101 15 A CA -0.040 52.077 52.037 0.133 0.000 0.771 15 A CB 1.963 21.139 19.000 0.293 0.000 1.287 15 A HN 1.874 nan 8.150 nan 0.000 0.436 16 T N -2.155 112.309 114.554 -0.150 0.000 2.812 16 T HA 0.877 5.213 4.350 -0.023 0.000 0.294 16 T C -0.476 174.198 174.700 -0.044 0.000 1.159 16 T CA -0.152 61.767 62.100 -0.302 0.000 1.008 16 T CB 1.493 70.279 68.868 -0.136 0.000 1.289 16 T HN 2.157 nan 8.240 nan 0.000 0.514 17 A N 0.427 123.203 122.820 -0.073 0.000 2.498 17 A HA 0.751 5.058 4.320 -0.023 0.000 0.298 17 A C 1.152 178.715 177.584 -0.034 0.000 1.075 17 A CA -0.135 51.772 52.037 -0.218 0.000 0.714 17 A CB 1.436 19.941 19.000 -0.826 0.000 1.299 17 A HN 1.453 nan 8.150 nan 0.000 0.407 18 S N 0.751 116.516 115.700 0.108 0.000 2.348 18 S HA -0.249 4.207 4.470 -0.023 0.000 0.221 18 S C 1.699 176.416 174.600 0.195 0.000 1.033 18 S CA 2.051 60.408 58.200 0.262 0.000 1.010 18 S CB -0.837 62.618 63.200 0.425 0.000 0.891 18 S HN 0.978 nan 8.310 nan 0.000 0.442 19 Y N 2.574 122.926 120.300 0.087 0.000 2.333 19 Y HA -0.031 4.507 4.550 -0.020 0.000 0.290 19 Y C 2.575 178.393 175.900 -0.137 0.000 1.144 19 Y CA 1.588 59.704 58.100 0.027 0.000 1.228 19 Y CB -0.442 38.095 38.460 0.128 0.000 0.985 19 Y HN 0.388 nan 8.280 nan 0.000 0.542 20 Q N -0.568 119.089 119.800 -0.238 0.000 2.245 20 Q HA -0.030 4.297 4.340 -0.023 0.000 0.201 20 Q C 1.997 177.920 176.000 -0.128 0.000 0.955 20 Q CA 1.716 57.340 55.803 -0.297 0.000 0.870 20 Q CB 0.112 28.628 28.738 -0.370 0.000 0.945 20 Q HN 0.751 nan 8.270 nan 0.000 0.461 21 I N -3.946 116.575 120.570 -0.081 0.000 4.244 21 I HA 0.149 4.305 4.170 -0.023 0.000 0.318 21 I C 1.450 177.621 176.117 0.090 0.000 1.282 21 I CA 0.105 61.407 61.300 0.004 0.000 1.276 21 I CB 0.206 38.168 38.000 -0.063 0.000 1.183 21 I HN -0.108 nan 8.210 nan 0.000 0.431 22 E N 2.441 122.696 120.200 0.092 0.000 2.072 22 E HA 0.165 4.501 4.350 -0.023 0.000 0.190 22 E C 1.409 178.054 176.600 0.076 0.000 0.982 22 E CA 0.877 57.398 56.400 0.201 0.000 0.803 22 E CB -0.225 29.612 29.700 0.228 0.000 0.755 22 E HN 0.651 nan 8.360 nan 0.000 0.453 23 G N 0.728 109.485 108.800 -0.072 0.000 2.749 23 G HA2 -0.340 3.606 3.960 -0.023 0.000 0.242 23 G HA3 -0.340 3.606 3.960 -0.023 0.000 0.242 23 G C 0.128 174.943 174.900 -0.143 0.000 1.364 23 G CA -0.166 44.872 45.100 -0.103 0.000 0.888 23 G HN 0.271 nan 8.290 nan 0.000 0.566 24 S N -0.082 115.530 115.700 -0.146 0.000 3.477 24 S HA -0.166 4.290 4.470 -0.023 0.000 0.371 24 S C -0.388 173.996 174.600 -0.360 0.000 0.965 24 S CA 1.369 59.411 58.200 -0.264 0.000 1.239 24 S CB -0.703 62.273 63.200 -0.374 0.000 0.918 24 S HN 0.932 nan 8.310 nan 0.000 0.498 25 P HA -0.039 nan 4.420 nan 0.000 0.220 25 P C 0.886 178.081 177.300 -0.176 0.000 1.148 25 P CA 0.959 63.998 63.100 -0.101 0.000 0.803 25 P CB 0.005 31.752 31.700 0.078 0.000 0.782 26 L N -1.636 119.459 121.223 -0.214 0.000 2.769 26 L HA 0.352 4.678 4.340 -0.023 0.000 0.240 26 L C 1.048 177.809 176.870 -0.182 0.000 1.163 26 L CA -0.681 54.040 54.840 -0.199 0.000 0.962 26 L CB -0.348 41.587 42.059 -0.206 0.000 1.258 26 L HN -0.185 nan 8.230 nan 0.000 0.513 27 A N 0.197 122.850 122.820 -0.279 0.000 2.531 27 A HA 0.053 4.359 4.320 -0.023 0.000 0.236 27 A C 0.571 178.080 177.584 -0.126 0.000 1.062 27 A CA 0.090 51.975 52.037 -0.253 0.000 0.760 27 A CB -0.070 18.600 19.000 -0.550 0.000 0.995 27 A HN 0.545 nan 8.150 nan 0.000 0.501 28 D N 0.817 121.200 120.400 -0.029 0.000 2.689 28 D HA -0.194 4.433 4.640 -0.023 0.000 0.237 28 D C 1.042 177.354 176.300 0.021 0.000 1.148 28 D CA 2.237 56.254 54.000 0.027 0.000 0.656 28 D CB -1.462 39.395 40.800 0.095 0.000 1.050 28 D HN 1.938 nan 8.370 nan 0.000 0.426 29 G N -1.222 107.576 108.800 -0.003 0.000 2.168 29 G HA2 -0.192 3.755 3.960 -0.023 0.000 0.263 29 G HA3 -0.192 3.755 3.960 -0.023 0.000 0.263 29 G C 0.580 175.481 174.900 0.002 0.000 0.977 29 G CA 0.809 45.911 45.100 0.002 0.000 0.659 29 G HN 1.264 nan 8.290 nan 0.000 0.533 30 A N 0.226 123.037 122.820 -0.015 0.000 2.498 30 A HA 0.617 4.923 4.320 -0.023 0.000 0.239 30 A C 1.275 178.844 177.584 -0.024 0.000 1.068 30 A CA 1.027 53.063 52.037 -0.001 0.000 0.766 30 A CB 0.320 19.300 19.000 -0.033 0.000 1.003 30 A HN 1.794 nan 8.150 nan 0.000 0.497 31 G N 1.079 109.881 108.800 0.002 0.000 2.539 31 G HA2 0.469 4.416 3.960 -0.023 0.000 0.258 31 G HA3 0.469 4.416 3.960 -0.023 0.000 0.258 31 G C 0.279 175.156 174.900 -0.037 0.000 1.202 31 G CA -0.831 44.258 45.100 -0.018 0.000 0.851 31 G HN 0.763 nan 8.290 nan 0.000 0.556 32 M N 0.965 120.528 119.600 -0.062 0.000 2.252 32 M HA 0.158 4.624 4.480 -0.023 0.000 0.333 32 M C 1.034 177.372 176.300 0.063 0.000 1.111 32 M CA 0.091 55.338 55.300 -0.090 0.000 1.140 32 M CB 0.791 33.298 32.600 -0.154 0.000 1.538 32 M HN 0.649 nan 8.290 nan 0.000 0.448 33 S N 2.321 118.095 115.700 0.123 0.000 2.745 33 S HA 0.482 4.938 4.470 -0.023 0.000 0.292 33 S C 0.867 175.603 174.600 0.226 0.000 1.133 33 S CA -0.994 57.319 58.200 0.189 0.000 0.998 33 S CB 0.789 64.126 63.200 0.228 0.000 1.087 33 S HN 0.790 nan 8.310 nan 0.000 0.551 34 I N -3.150 117.558 120.570 0.230 0.000 2.830 34 I HA 0.165 4.321 4.170 -0.023 0.000 0.263 34 I C 1.536 177.679 176.117 0.043 0.000 1.230 34 I CA 0.502 61.913 61.300 0.185 0.000 1.480 34 I CB -0.323 37.733 38.000 0.094 0.000 1.095 34 I HN 0.609 nan 8.210 nan 0.000 0.455 35 W N 1.076 122.371 121.300 -0.010 0.000 2.523 35 W HA -0.038 4.618 4.660 -0.008 0.000 0.278 35 W C 2.674 179.103 176.519 -0.149 0.000 1.236 35 W CA 1.369 58.614 57.345 -0.166 0.000 1.306 35 W CB -0.305 28.831 29.460 -0.539 0.000 1.101 35 W HN 0.246 nan 8.180 nan 0.000 0.577 36 H N 0.129 119.225 119.070 0.043 0.000 2.289 36 H HA -0.235 4.307 4.556 -0.024 0.000 0.296 36 H C 2.381 177.840 175.328 0.217 0.000 1.091 36 H CA 3.275 59.468 56.048 0.241 0.000 1.274 36 H CB -0.435 29.426 29.762 0.165 0.000 1.364 36 H HN 0.017 nan 8.280 nan 0.000 0.490 37 T N -2.359 112.245 114.554 0.084 0.000 2.904 37 T HA -0.164 4.172 4.350 -0.023 0.000 0.267 37 T C 2.010 176.732 174.700 0.036 0.000 1.059 37 T CA 1.077 63.145 62.100 -0.054 0.000 1.137 37 T CB -0.775 67.942 68.868 -0.252 0.000 0.879 37 T HN 0.304 nan 8.240 nan 0.000 0.467 38 F N 3.267 123.156 119.950 -0.101 0.000 2.113 38 F HA -0.034 4.477 4.527 -0.027 0.000 0.297 38 F C 2.669 178.430 175.800 -0.064 0.000 1.103 38 F CA 1.561 59.461 58.000 -0.167 0.000 1.248 38 F CB -0.431 38.286 39.000 -0.472 0.000 0.999 38 F HN 0.332 nan 8.300 nan 0.000 0.475 39 S N -1.662 114.110 115.700 0.120 0.000 2.461 39 S HA -0.130 4.327 4.470 -0.023 0.000 0.228 39 S C 1.737 176.241 174.600 -0.161 0.000 1.005 39 S CA 0.739 58.985 58.200 0.076 0.000 0.942 39 S CB -0.952 62.472 63.200 0.373 0.000 0.776 39 S HN 0.519 nan 8.310 nan 0.000 0.514 40 H N 1.467 120.462 119.070 -0.125 0.000 2.556 40 H HA 0.182 4.725 4.556 -0.021 0.000 0.268 40 H C -0.129 175.112 175.328 -0.144 0.000 0.996 40 H CA 0.697 56.646 56.048 -0.165 0.000 1.157 40 H CB -0.088 29.508 29.762 -0.275 0.000 1.355 40 H HN 0.382 nan 8.280 nan 0.000 0.597 41 T N 3.734 118.226 114.554 -0.105 0.000 2.743 41 T HA 0.193 4.529 4.350 -0.023 0.000 0.293 41 T C -2.279 172.326 174.700 -0.157 0.000 0.945 41 T CA -1.410 60.611 62.100 -0.132 0.000 1.030 41 T CB 1.620 70.375 68.868 -0.189 0.000 0.912 41 T HN 0.071 nan 8.240 nan 0.000 0.483 42 P HA 0.204 nan 4.420 nan 0.000 0.265 42 P C 1.148 178.388 177.300 -0.101 0.000 1.187 42 P CA 0.854 63.906 63.100 -0.080 0.000 0.766 42 P CB 0.314 31.986 31.700 -0.047 0.000 0.820 43 G N 2.676 111.425 108.800 -0.085 0.000 2.241 43 G HA2 -0.291 3.656 3.960 -0.023 0.000 0.244 43 G HA3 -0.291 3.656 3.960 -0.023 0.000 0.244 43 G C 1.247 176.078 174.900 -0.115 0.000 0.998 43 G CA 0.180 45.233 45.100 -0.078 0.000 0.621 43 G HN 0.483 nan 8.290 nan 0.000 0.519 44 N N -0.079 118.482 118.700 -0.231 0.000 2.333 44 N HA 0.207 4.933 4.740 -0.023 0.000 0.178 44 N C 0.612 176.039 175.510 -0.137 0.000 1.018 44 N CA 1.443 54.258 53.050 -0.391 0.000 0.882 44 N CB 0.322 38.131 38.487 -1.131 0.000 0.984 44 N HN 0.458 nan 8.380 nan 0.000 0.434 45 V N 0.843 120.734 119.914 -0.040 0.000 2.656 45 V HA 0.204 4.310 4.120 -0.023 0.000 0.307 45 V C 0.166 176.299 176.094 0.065 0.000 1.051 45 V CA -1.338 61.025 62.300 0.105 0.000 0.893 45 V CB 2.563 34.526 31.823 0.233 0.000 0.999 45 V HN -0.045 nan 8.190 nan 0.000 0.426 46 K N 3.271 123.709 120.400 0.064 0.000 2.530 46 K HA -0.073 4.233 4.320 -0.023 0.000 0.280 46 K C 1.023 177.648 176.600 0.042 0.000 1.004 46 K CA 1.177 57.488 56.287 0.040 0.000 1.071 46 K CB -0.129 32.387 32.500 0.027 0.000 0.876 46 K HN 0.801 nan 8.250 nan 0.000 0.487 47 N N 2.351 121.072 118.700 0.036 0.000 2.936 47 N HA -0.187 4.539 4.740 -0.023 0.000 0.236 47 N C 0.328 175.863 175.510 0.041 0.000 0.930 47 N CA 1.847 54.922 53.050 0.041 0.000 0.966 47 N CB -1.322 37.199 38.487 0.056 0.000 1.090 47 N HN 0.982 nan 8.380 nan 0.000 0.592 48 G N -0.774 108.047 108.800 0.034 0.000 2.179 48 G HA2 -0.310 3.636 3.960 -0.023 0.000 0.257 48 G HA3 -0.310 3.636 3.960 -0.023 0.000 0.257 48 G C -0.381 174.542 174.900 0.038 0.000 1.010 48 G CA 0.376 45.486 45.100 0.017 0.000 0.736 48 G HN 0.608 nan 8.290 nan 0.000 0.513 49 D N 0.702 121.165 120.400 0.106 0.000 2.423 49 D HA 0.498 5.124 4.640 -0.023 0.000 0.238 49 D C 1.134 177.553 176.300 0.198 0.000 1.142 49 D CA 1.393 55.507 54.000 0.190 0.000 0.884 49 D CB 1.203 42.134 40.800 0.219 0.000 1.199 49 D HN 0.584 nan 8.370 nan 0.000 0.438 50 T N -2.447 112.126 114.554 0.030 0.000 2.887 50 T HA 0.582 4.919 4.350 -0.023 0.000 0.292 50 T C 0.865 175.189 174.700 -0.628 0.000 1.087 50 T CA -0.900 61.034 62.100 -0.277 0.000 1.009 50 T CB 1.622 70.223 68.868 -0.445 0.000 1.203 50 T HN 0.169 nan 8.240 nan 0.000 0.518 51 G N 0.131 108.363 108.800 -0.946 0.000 3.327 51 G HA2 0.148 4.094 3.960 -0.023 0.000 0.240 51 G HA3 0.148 4.094 3.960 -0.023 0.000 0.240 51 G C 0.600 175.227 174.900 -0.455 0.000 1.222 51 G CA -0.187 44.275 45.100 -1.063 0.000 0.871 51 G HN 0.765 nan 8.290 nan 0.000 0.525 52 D N 0.243 120.552 120.400 -0.151 0.000 2.133 52 D HA -0.129 4.497 4.640 -0.023 0.000 0.195 52 D C 2.384 178.649 176.300 -0.058 0.000 0.997 52 D CA 1.145 55.147 54.000 0.003 0.000 0.840 52 D CB 0.285 41.139 40.800 0.089 0.000 0.947 52 D HN 0.306 nan 8.370 nan 0.000 0.452 53 V N -0.731 119.130 119.914 -0.089 0.000 2.948 53 V HA 0.365 4.471 4.120 -0.023 0.000 0.234 53 V C 1.353 177.397 176.094 -0.084 0.000 1.205 53 V CA 0.646 62.899 62.300 -0.079 0.000 1.234 53 V CB -0.194 31.575 31.823 -0.090 0.000 1.020 53 V HN 0.324 nan 8.190 nan 0.000 0.491 54 A N 0.229 122.980 122.820 -0.114 0.000 5.295 54 A HA -0.377 3.929 4.320 -0.023 0.000 0.313 54 A C 1.362 178.965 177.584 0.032 0.000 1.912 54 A CA 1.890 53.921 52.037 -0.009 0.000 0.714 54 A CB -2.029 16.955 19.000 -0.026 0.000 1.319 54 A HN 0.723 nan 8.150 nan 0.000 0.375 55 C N -0.152 119.220 119.300 0.120 0.000 2.855 55 C HA 0.493 4.939 4.460 -0.023 0.000 0.279 55 C C 0.955 176.019 174.990 0.124 0.000 1.270 55 C CA 0.914 60.023 59.018 0.151 0.000 1.702 55 C CB -0.869 26.958 27.740 0.145 0.000 1.949 55 C HN 1.052 nan 8.230 nan 0.000 0.618 56 D N 0.358 120.820 120.400 0.104 0.000 2.837 56 D HA -0.261 4.365 4.640 -0.023 0.000 0.230 56 D C 0.673 177.079 176.300 0.178 0.000 1.152 56 D CA 1.085 55.149 54.000 0.108 0.000 0.736 56 D CB -1.563 39.274 40.800 0.062 0.000 1.084 56 D HN 0.737 nan 8.370 nan 0.000 0.429 57 H N -1.437 117.721 119.070 0.146 0.000 2.456 57 H HA -0.126 4.418 4.556 -0.020 0.000 0.296 57 H C 1.725 177.285 175.328 0.385 0.000 1.079 57 H CA 2.130 58.315 56.048 0.229 0.000 1.322 57 H CB -0.224 29.680 29.762 0.236 0.000 1.388 57 H HN 0.459 nan 8.280 nan 0.000 0.538 58 Y N 0.638 121.039 120.300 0.168 0.000 2.256 58 Y HA -0.223 4.311 4.550 -0.027 0.000 0.288 58 Y C 1.615 177.597 175.900 0.136 0.000 1.155 58 Y CA 1.930 59.984 58.100 -0.076 0.000 1.203 58 Y CB -0.027 38.234 38.460 -0.333 0.000 0.980 58 Y HN 0.375 nan 8.280 nan 0.000 0.530 59 N N -0.732 118.083 118.700 0.192 0.000 2.368 59 N HA 0.057 4.783 4.740 -0.023 0.000 0.178 59 N C 0.941 176.452 175.510 0.002 0.000 1.076 59 N CA 0.448 53.572 53.050 0.123 0.000 0.889 59 N CB 0.114 38.648 38.487 0.078 0.000 1.040 59 N HN 0.389 nan 8.380 nan 0.000 0.463 60 R N 0.768 121.245 120.500 -0.038 0.000 2.468 60 R HA 0.126 4.452 4.340 -0.023 0.000 0.280 60 R C 1.659 177.751 176.300 -0.346 0.000 0.963 60 R CA -0.313 55.670 56.100 -0.195 0.000 1.083 60 R CB -0.054 30.200 30.300 -0.076 0.000 1.200 60 R HN 0.332 nan 8.270 nan 0.000 0.541 61 W N 1.866 122.899 121.300 -0.444 0.000 2.304 61 W HA -0.270 4.374 4.660 -0.028 0.000 0.315 61 W C 1.202 177.517 176.519 -0.340 0.000 1.233 61 W CA 1.114 58.030 57.345 -0.714 0.000 1.261 61 W CB -0.762 28.302 29.460 -0.660 0.000 1.150 61 W HN 0.025 nan 8.180 nan 0.000 0.494 62 K N 0.967 120.592 120.400 -1.292 0.000 2.026 62 K HA -0.221 4.085 4.320 -0.023 0.000 0.208 62 K C 2.012 178.325 176.600 -0.480 0.000 1.048 62 K CA 2.313 57.967 56.287 -1.055 0.000 0.929 62 K CB -0.128 31.485 32.500 -1.479 0.000 0.713 62 K HN -0.074 nan 8.250 nan 0.000 0.439 63 E N 1.004 120.943 120.200 -0.435 0.000 2.110 63 E HA -0.168 4.169 4.350 -0.023 0.000 0.193 63 E C 1.680 178.177 176.600 -0.172 0.000 0.988 63 E CA 1.479 57.726 56.400 -0.255 0.000 0.804 63 E CB -0.172 29.396 29.700 -0.220 0.000 0.745 63 E HN 0.348 nan 8.360 nan 0.000 0.458 64 D N 0.028 120.345 120.400 -0.140 0.000 2.117 64 D HA -0.114 4.512 4.640 -0.023 0.000 0.197 64 D C 1.940 178.168 176.300 -0.120 0.000 0.987 64 D CA 0.799 54.762 54.000 -0.061 0.000 0.829 64 D CB -0.177 40.698 40.800 0.124 0.000 0.961 64 D HN 0.206 nan 8.370 nan 0.000 0.460 65 I N 0.933 121.423 120.570 -0.133 0.000 2.315 65 I HA -0.214 3.942 4.170 -0.023 0.000 0.248 65 I C 2.132 178.169 176.117 -0.133 0.000 1.117 65 I CA 1.021 62.223 61.300 -0.163 0.000 1.404 65 I CB -0.160 37.781 38.000 -0.098 0.000 1.071 65 I HN -0.051 nan 8.210 nan 0.000 0.419 66 E N 0.559 120.681 120.200 -0.130 0.000 2.209 66 E HA -0.208 4.128 4.350 -0.023 0.000 0.196 66 E C 2.114 178.662 176.600 -0.087 0.000 0.993 66 E CA 0.957 57.295 56.400 -0.104 0.000 0.819 66 E CB 0.082 29.714 29.700 -0.114 0.000 0.745 66 E HN 0.382 nan 8.360 nan 0.000 0.477 67 I N 0.759 121.271 120.570 -0.097 0.000 2.252 67 I HA -0.219 3.937 4.170 -0.023 0.000 0.245 67 I C 2.211 178.281 176.117 -0.079 0.000 1.102 67 I CA 1.199 62.449 61.300 -0.084 0.000 1.385 67 I CB -0.858 37.089 38.000 -0.089 0.000 1.064 67 I HN 0.177 nan 8.210 nan 0.000 0.414 68 I N 0.622 121.130 120.570 -0.103 0.000 2.179 68 I HA -0.302 3.854 4.170 -0.023 0.000 0.242 68 I C 2.577 178.667 176.117 -0.046 0.000 1.088 68 I CA 1.549 62.801 61.300 -0.080 0.000 1.357 68 I CB -0.482 37.434 38.000 -0.139 0.000 1.051 68 I HN 0.322 nan 8.210 nan 0.000 0.409 69 E N 1.928 122.097 120.200 -0.052 0.000 2.072 69 E HA -0.260 4.076 4.350 -0.023 0.000 0.191 69 E C 2.446 179.029 176.600 -0.028 0.000 0.985 69 E CA 1.859 58.239 56.400 -0.032 0.000 0.801 69 E CB 0.019 29.699 29.700 -0.034 0.000 0.750 69 E HN 0.434 nan 8.360 nan 0.000 0.452 70 K N 1.186 121.566 120.400 -0.033 0.000 2.097 70 K HA -0.079 4.227 4.320 -0.023 0.000 0.206 70 K C 2.066 178.659 176.600 -0.012 0.000 1.049 70 K CA 1.509 57.785 56.287 -0.020 0.000 0.933 70 K CB -0.961 31.528 32.500 -0.019 0.000 0.717 70 K HN 0.209 nan 8.250 nan 0.000 0.442 71 L N -0.935 120.274 121.223 -0.023 0.000 2.478 71 L HA 0.138 4.464 4.340 -0.023 0.000 0.223 71 L C 1.844 178.687 176.870 -0.046 0.000 1.140 71 L CA 0.708 55.534 54.840 -0.024 0.000 0.842 71 L CB -0.229 41.819 42.059 -0.017 0.000 0.953 71 L HN 0.662 nan 8.230 nan 0.000 0.452 72 G N 0.333 109.110 108.800 -0.039 0.000 2.143 72 G HA2 -0.253 3.693 3.960 -0.023 0.000 0.248 72 G HA3 -0.253 3.693 3.960 -0.023 0.000 0.248 72 G C 0.253 175.121 174.900 -0.055 0.000 0.991 72 G CA 0.135 45.205 45.100 -0.049 0.000 0.689 72 G HN 0.128 nan 8.290 nan 0.000 0.522 73 V N 0.267 120.162 119.914 -0.031 0.000 2.637 73 V HA 0.302 4.408 4.120 -0.023 0.000 0.296 73 V C 1.551 177.667 176.094 0.037 0.000 1.046 73 V CA 0.842 63.142 62.300 0.000 0.000 1.066 73 V CB 1.396 33.270 31.823 0.085 0.000 0.968 73 V HN 0.228 nan 8.190 nan 0.000 0.483 74 K N 2.118 122.549 120.400 0.051 0.000 2.352 74 K HA 0.491 4.797 4.320 -0.023 0.000 0.194 74 K C 0.362 177.004 176.600 0.070 0.000 1.038 74 K CA 0.639 56.961 56.287 0.058 0.000 1.023 74 K CB 1.043 33.583 32.500 0.066 0.000 0.840 74 K HN 0.916 nan 8.250 nan 0.000 0.519 75 A N 0.142 122.990 122.820 0.048 0.000 2.475 75 A HA 0.750 5.056 4.320 -0.023 0.000 0.301 75 A C -1.833 175.934 177.584 0.305 0.000 1.059 75 A CA -0.640 51.467 52.037 0.116 0.000 0.710 75 A CB 1.188 20.111 19.000 -0.128 0.000 1.288 75 A HN 0.283 nan 8.150 nan 0.000 0.408 76 Y N 1.520 121.995 120.300 0.291 0.000 2.332 76 Y HA 0.562 5.092 4.550 -0.032 0.000 0.326 76 Y C -0.036 176.128 175.900 0.441 0.000 0.978 76 Y CA -0.908 57.393 58.100 0.335 0.000 1.205 76 Y CB 1.232 39.832 38.460 0.234 0.000 1.131 76 Y HN 0.775 nan 8.280 nan 0.000 0.462 77 R N 7.233 127.798 120.500 0.108 0.000 2.221 77 R HA 0.542 4.869 4.340 -0.023 0.000 0.327 77 R C -1.654 174.396 176.300 -0.416 0.000 1.033 77 R CA -0.187 55.775 56.100 -0.229 0.000 0.887 77 R CB 0.185 30.181 30.300 -0.507 0.000 1.057 77 R HN 0.555 nan 8.270 nan 0.000 0.455 78 F N 0.939 120.554 119.950 -0.558 0.000 2.643 78 F HA 0.633 5.144 4.527 -0.027 0.000 0.314 78 F C -1.141 174.523 175.800 -0.227 0.000 1.096 78 F CA -1.119 56.583 58.000 -0.497 0.000 0.953 78 F CB 1.306 39.894 39.000 -0.687 0.000 1.345 78 F HN 0.446 nan 8.300 nan 0.000 0.468 79 S N 1.248 116.918 115.700 -0.049 0.000 2.648 79 S HA 0.813 5.270 4.470 -0.023 0.000 0.305 79 S C -0.993 173.617 174.600 0.016 0.000 1.094 79 S CA -0.795 57.358 58.200 -0.077 0.000 0.983 79 S CB 1.626 64.866 63.200 0.067 0.000 1.101 79 S HN 0.734 nan 8.310 nan 0.000 0.514 80 I N 2.002 122.536 120.570 -0.061 0.000 2.354 80 I HA 0.280 4.436 4.170 -0.023 0.000 0.292 80 I C 0.369 176.632 176.117 0.243 0.000 0.989 80 I CA -0.569 60.629 61.300 -0.171 0.000 1.188 80 I CB 1.908 39.709 38.000 -0.332 0.000 1.342 80 I HN 0.760 nan 8.210 nan 0.000 0.457 81 S N 6.668 122.606 115.700 0.397 0.000 2.465 81 S HA -0.055 4.401 4.470 -0.023 0.000 0.307 81 S C 0.971 175.873 174.600 0.503 0.000 1.187 81 S CA -0.218 58.276 58.200 0.489 0.000 1.141 81 S CB -0.047 63.472 63.200 0.533 0.000 1.108 81 S HN 0.683 nan 8.310 nan 0.000 0.525 82 W N 7.533 128.968 121.300 0.224 0.000 2.302 82 W HA -0.104 4.540 4.660 -0.026 0.000 0.320 82 W C -1.400 175.100 176.519 -0.031 0.000 1.241 82 W CA 1.622 58.878 57.345 -0.148 0.000 1.264 82 W CB -1.915 27.321 29.460 -0.373 0.000 1.154 82 W HN 0.606 nan 8.180 nan 0.000 0.483 83 P HA -0.139 nan 4.420 nan 0.000 0.222 83 P C 1.448 178.869 177.300 0.203 0.000 1.147 83 P CA 1.807 65.005 63.100 0.162 0.000 0.790 83 P CB -0.362 31.394 31.700 0.093 0.000 0.780 84 R N -0.829 119.844 120.500 0.288 0.000 2.189 84 R HA 0.013 4.339 4.340 -0.023 0.000 0.218 84 R C 1.850 178.345 176.300 0.324 0.000 1.074 84 R CA 0.828 57.101 56.100 0.289 0.000 0.991 84 R CB -0.318 30.221 30.300 0.399 0.000 0.883 84 R HN 0.232 nan 8.270 nan 0.000 0.457 85 I N -0.125 120.671 120.570 0.376 0.000 2.810 85 I HA 0.047 4.203 4.170 -0.023 0.000 0.262 85 I C 0.741 177.022 176.117 0.273 0.000 1.131 85 I CA 0.818 62.336 61.300 0.365 0.000 1.453 85 I CB -0.064 38.210 38.000 0.456 0.000 1.161 85 I HN 0.008 nan 8.210 nan 0.000 0.444 86 L N 1.796 123.190 121.223 0.285 0.000 2.454 86 L HA 0.279 4.605 4.340 -0.023 0.000 0.258 86 L C -1.819 175.128 176.870 0.127 0.000 1.025 86 L CA -1.167 53.800 54.840 0.212 0.000 0.901 86 L CB 1.962 44.197 42.059 0.293 0.000 1.210 86 L HN -0.167 nan 8.230 nan 0.000 0.457 87 P HA -0.167 nan 4.420 nan 0.000 0.217 87 P C 0.559 177.839 177.300 -0.034 0.000 1.148 87 P CA 1.339 64.456 63.100 0.028 0.000 0.828 87 P CB 0.309 32.025 31.700 0.026 0.000 0.783 88 E N -1.784 118.387 120.200 -0.048 0.000 2.419 88 E HA 0.254 4.590 4.350 -0.023 0.000 0.190 88 E C 1.359 177.835 176.600 -0.207 0.000 1.040 88 E CA 0.352 56.682 56.400 -0.116 0.000 0.900 88 E CB -0.285 29.358 29.700 -0.095 0.000 1.054 88 E HN 0.144 nan 8.360 nan 0.000 0.462 89 G N 1.690 110.368 108.800 -0.204 0.000 2.640 89 G HA2 -0.352 3.595 3.960 -0.023 0.000 0.226 89 G HA3 -0.352 3.595 3.960 -0.023 0.000 0.226 89 G C 0.716 175.644 174.900 0.047 0.000 1.222 89 G CA 0.721 45.630 45.100 -0.319 0.000 0.729 89 G HN 0.462 nan 8.290 nan 0.000 0.516 90 T N -2.894 111.633 114.554 -0.046 0.000 2.887 90 T HA 0.837 5.173 4.350 -0.023 0.000 0.292 90 T C 1.227 175.942 174.700 0.025 0.000 1.087 90 T CA 0.869 63.001 62.100 0.055 0.000 1.009 90 T CB 1.873 70.748 68.868 0.013 0.000 1.203 90 T HN 2.381 nan 8.240 nan 0.000 0.518 91 G N 1.670 110.498 108.800 0.047 0.000 2.742 91 G HA2 -0.152 3.794 3.960 -0.023 0.000 0.255 91 G HA3 -0.152 3.794 3.960 -0.023 0.000 0.255 91 G C -0.237 174.686 174.900 0.037 0.000 1.322 91 G CA -0.154 44.963 45.100 0.028 0.000 0.967 91 G HN 1.177 nan 8.290 nan 0.000 0.556 92 R N 0.647 121.164 120.500 0.029 0.000 2.537 92 R HA 0.501 4.827 4.340 -0.023 0.000 0.280 92 R C -0.304 176.030 176.300 0.057 0.000 1.058 92 R CA -0.198 55.923 56.100 0.035 0.000 1.057 92 R CB 1.055 31.370 30.300 0.025 0.000 0.973 92 R HN 0.496 nan 8.270 nan 0.000 0.438 93 V N 2.687 122.636 119.914 0.059 0.000 2.439 93 V HA 0.049 4.155 4.120 -0.023 0.000 0.282 93 V C 0.233 176.379 176.094 0.087 0.000 1.039 93 V CA -0.832 61.516 62.300 0.080 0.000 0.913 93 V CB 1.337 33.194 31.823 0.058 0.000 0.983 93 V HN 0.767 nan 8.190 nan 0.000 0.460 94 N N 3.574 122.346 118.700 0.120 0.000 2.521 94 N HA 0.114 4.840 4.740 -0.023 0.000 0.236 94 N C 0.836 176.429 175.510 0.139 0.000 1.067 94 N CA -0.178 52.944 53.050 0.120 0.000 0.939 94 N CB 1.274 39.841 38.487 0.133 0.000 1.201 94 N HN 0.624 nan 8.380 nan 0.000 0.511 95 Q N 3.518 123.382 119.800 0.107 0.000 2.112 95 Q HA -0.153 4.173 4.340 -0.023 0.000 0.206 95 Q C 1.006 177.087 176.000 0.134 0.000 0.987 95 Q CA 1.894 57.762 55.803 0.108 0.000 0.858 95 Q CB 0.071 28.855 28.738 0.076 0.000 0.905 95 Q HN 0.626 nan 8.270 nan 0.000 0.420 96 K N -1.217 119.258 120.400 0.126 0.000 2.209 96 K HA -0.074 4.232 4.320 -0.023 0.000 0.204 96 K C 1.887 178.603 176.600 0.193 0.000 1.048 96 K CA 0.938 57.306 56.287 0.135 0.000 0.940 96 K CB -0.350 32.219 32.500 0.116 0.000 0.729 96 K HN 0.408 nan 8.250 nan 0.000 0.451 97 G N 1.453 110.395 108.800 0.237 0.000 2.414 97 G HA2 -0.220 3.726 3.960 -0.023 0.000 0.215 97 G HA3 -0.220 3.726 3.960 -0.023 0.000 0.215 97 G C 1.457 176.633 174.900 0.459 0.000 1.188 97 G CA 0.390 45.700 45.100 0.349 0.000 0.783 97 G HN 0.090 nan 8.290 nan 0.000 0.537 98 L N 0.586 122.061 121.223 0.420 0.000 2.043 98 L HA -0.144 4.182 4.340 -0.023 0.000 0.212 98 L C 2.540 179.666 176.870 0.427 0.000 1.075 98 L CA 1.428 56.573 54.840 0.509 0.000 0.752 98 L CB -0.461 41.759 42.059 0.268 0.000 0.891 98 L HN 0.136 nan 8.230 nan 0.000 0.432 99 D N -0.465 120.082 120.400 0.245 0.000 2.144 99 D HA -0.214 4.413 4.640 -0.023 0.000 0.199 99 D C 1.843 178.145 176.300 0.002 0.000 0.984 99 D CA 1.078 55.153 54.000 0.125 0.000 0.834 99 D CB -0.199 40.648 40.800 0.078 0.000 0.955 99 D HN 0.253 nan 8.370 nan 0.000 0.465 100 F N 0.414 120.244 119.950 -0.199 0.000 2.134 100 F HA -0.224 4.286 4.527 -0.028 0.000 0.299 100 F C 1.807 177.238 175.800 -0.615 0.000 1.097 100 F CA 1.283 58.954 58.000 -0.549 0.000 1.264 100 F CB -0.511 38.123 39.000 -0.611 0.000 1.001 100 F HN -0.061 nan 8.300 nan 0.000 0.479 101 Y N 0.224 120.351 120.300 -0.290 0.000 2.337 101 Y HA -0.087 4.447 4.550 -0.027 0.000 0.293 101 Y C 2.435 178.059 175.900 -0.461 0.000 1.123 101 Y CA 1.089 58.897 58.100 -0.488 0.000 1.201 101 Y CB -1.156 37.092 38.460 -0.352 0.000 1.011 101 Y HN 0.086 nan 8.280 nan 0.000 0.545 102 N N 0.447 119.104 118.700 -0.071 0.000 2.120 102 N HA -0.143 4.583 4.740 -0.023 0.000 0.188 102 N C 1.847 177.266 175.510 -0.152 0.000 1.024 102 N CA 1.179 54.234 53.050 0.008 0.000 0.852 102 N CB -0.242 38.349 38.487 0.172 0.000 1.003 102 N HN 0.365 nan 8.380 nan 0.000 0.424 103 R N 0.446 120.748 120.500 -0.330 0.000 2.091 103 R HA -0.011 4.315 4.340 -0.023 0.000 0.238 103 R C 2.296 178.310 176.300 -0.476 0.000 1.136 103 R CA 0.892 56.719 56.100 -0.456 0.000 0.959 103 R CB -0.310 29.492 30.300 -0.830 0.000 0.856 103 R HN 0.269 nan 8.270 nan 0.000 0.437 104 I N 0.537 120.713 120.570 -0.657 0.000 2.202 104 I HA -0.272 3.884 4.170 -0.023 0.000 0.242 104 I C 2.282 178.260 176.117 -0.231 0.000 1.091 104 I CA 1.295 62.317 61.300 -0.463 0.000 1.368 104 I CB -0.196 37.396 38.000 -0.679 0.000 1.058 104 I HN 0.113 nan 8.210 nan 0.000 0.410 105 I N 0.672 121.123 120.570 -0.198 0.000 2.127 105 I HA -0.331 3.825 4.170 -0.023 0.000 0.241 105 I C 2.106 178.221 176.117 -0.003 0.000 1.075 105 I CA 1.507 62.779 61.300 -0.047 0.000 1.334 105 I CB -0.485 37.497 38.000 -0.029 0.000 1.040 105 I HN 0.233 nan 8.210 nan 0.000 0.405 106 D N 0.285 120.677 120.400 -0.014 0.000 2.144 106 D HA -0.142 4.484 4.640 -0.023 0.000 0.199 106 D C 2.227 178.550 176.300 0.038 0.000 0.984 106 D CA 1.588 55.602 54.000 0.024 0.000 0.834 106 D CB -0.386 40.429 40.800 0.025 0.000 0.955 106 D HN 0.299 nan 8.370 nan 0.000 0.465 107 T N 1.136 115.717 114.554 0.044 0.000 2.777 107 T HA -0.045 4.291 4.350 -0.023 0.000 0.266 107 T C 2.253 176.985 174.700 0.052 0.000 1.040 107 T CA 0.406 62.554 62.100 0.080 0.000 1.141 107 T CB -0.233 68.746 68.868 0.185 0.000 0.868 107 T HN 0.113 nan 8.240 nan 0.000 0.444 108 L N 0.336 121.585 121.223 0.044 0.000 2.012 108 L HA -0.099 4.227 4.340 -0.023 0.000 0.210 108 L C 2.476 179.386 176.870 0.067 0.000 1.073 108 L CA 1.343 56.220 54.840 0.060 0.000 0.748 108 L CB -0.538 41.581 42.059 0.100 0.000 0.891 108 L HN 0.259 nan 8.230 nan 0.000 0.431 109 L N -0.866 120.396 121.223 0.065 0.000 2.109 109 L HA -0.181 4.145 4.340 -0.023 0.000 0.207 109 L C 2.479 179.380 176.870 0.052 0.000 1.086 109 L CA 0.994 55.873 54.840 0.064 0.000 0.760 109 L CB -0.431 41.667 42.059 0.064 0.000 0.910 109 L HN 0.243 nan 8.230 nan 0.000 0.437 110 E N 0.434 120.661 120.200 0.046 0.000 2.114 110 E HA -0.268 4.068 4.350 -0.023 0.000 0.199 110 E C 1.636 178.254 176.600 0.031 0.000 1.008 110 E CA 1.440 57.862 56.400 0.037 0.000 0.810 110 E CB 0.041 29.762 29.700 0.035 0.000 0.739 110 E HN 0.397 nan 8.360 nan 0.000 0.456 111 K N -0.875 119.543 120.400 0.031 0.000 2.458 111 K HA 0.106 4.412 4.320 -0.023 0.000 0.194 111 K C 0.688 177.307 176.600 0.031 0.000 1.024 111 K CA 0.407 56.707 56.287 0.022 0.000 1.108 111 K CB 0.807 33.313 32.500 0.010 0.000 0.846 111 K HN 0.227 nan 8.250 nan 0.000 0.518 112 G N 2.047 110.873 108.800 0.043 0.000 2.198 112 G HA2 -0.267 3.679 3.960 -0.023 0.000 0.260 112 G HA3 -0.267 3.679 3.960 -0.023 0.000 0.260 112 G C -0.020 174.920 174.900 0.066 0.000 1.025 112 G CA -0.056 45.075 45.100 0.051 0.000 0.769 112 G HN 0.289 nan 8.290 nan 0.000 0.507 113 I N 1.333 121.950 120.570 0.079 0.000 2.336 113 I HA 0.282 4.439 4.170 -0.023 0.000 0.292 113 I C 0.563 176.773 176.117 0.155 0.000 0.991 113 I CA -0.612 60.755 61.300 0.112 0.000 1.227 113 I CB 1.585 39.651 38.000 0.110 0.000 1.366 113 I HN -0.007 nan 8.210 nan 0.000 0.466 114 T N 8.068 122.732 114.554 0.183 0.000 2.738 114 T HA 0.191 4.527 4.350 -0.023 0.000 0.293 114 T C -2.328 172.575 174.700 0.338 0.000 0.913 114 T CA -1.087 61.150 62.100 0.230 0.000 1.103 114 T CB 0.080 69.105 68.868 0.261 0.000 0.880 114 T HN 0.350 nan 8.240 nan 0.000 0.526 115 P HA 0.253 nan 4.420 nan 0.000 0.271 115 P C -0.931 176.450 177.300 0.135 0.000 1.226 115 P CA -0.399 62.876 63.100 0.290 0.000 0.765 115 P CB 0.272 32.104 31.700 0.219 0.000 0.835 116 F N 2.718 122.571 119.950 -0.163 0.000 2.402 116 F HA 0.261 4.776 4.527 -0.020 0.000 0.355 116 F C 0.244 175.646 175.800 -0.663 0.000 1.123 116 F CA -0.825 56.945 58.000 -0.385 0.000 1.021 116 F CB 1.551 40.315 39.000 -0.394 0.000 1.160 116 F HN 0.008 nan 8.300 nan 0.000 0.451 117 V N 3.259 122.740 119.914 -0.721 0.000 2.370 117 V HA 0.360 4.466 4.120 -0.023 0.000 0.283 117 V C -0.035 175.793 176.094 -0.442 0.000 1.023 117 V CA -0.659 61.090 62.300 -0.918 0.000 0.857 117 V CB 1.671 32.762 31.823 -1.220 0.000 0.985 117 V HN 0.704 nan 8.190 nan 0.000 0.443 118 T N 6.423 120.775 114.554 -0.336 0.000 2.743 118 T HA 0.417 4.754 4.350 -0.023 0.000 0.293 118 T C 1.340 176.058 174.700 0.029 0.000 0.945 118 T CA -0.129 61.931 62.100 -0.066 0.000 1.030 118 T CB 0.997 69.866 68.868 0.002 0.000 0.912 118 T HN 0.428 nan 8.240 nan 0.000 0.483 119 I N 1.825 122.498 120.570 0.172 0.000 2.286 119 I HA -0.032 4.124 4.170 -0.023 0.000 0.245 119 I C 0.302 176.705 176.117 0.477 0.000 1.104 119 I CA 1.125 62.548 61.300 0.205 0.000 1.397 119 I CB 0.136 38.189 38.000 0.088 0.000 1.072 119 I HN 0.551 nan 8.210 nan 0.000 0.417 120 Y N -0.155 120.399 120.300 0.423 0.000 2.327 120 Y HA 0.338 4.877 4.550 -0.018 0.000 0.325 120 Y C -0.423 175.720 175.900 0.404 0.000 0.999 120 Y CA -0.997 57.442 58.100 0.565 0.000 1.195 120 Y CB 0.690 39.606 38.460 0.759 0.000 1.132 120 Y HN 0.021 nan 8.280 nan 0.000 0.455 121 H N 6.346 125.332 119.070 -0.140 0.000 2.551 121 H HA 0.226 4.770 4.556 -0.020 0.000 0.238 121 H C -0.798 174.278 175.328 -0.420 0.000 1.345 121 H CA -0.144 55.708 56.048 -0.327 0.000 1.105 121 H CB 0.026 29.649 29.762 -0.230 0.000 1.805 121 H HN 0.824 nan 8.280 nan 0.000 0.553 122 W N -0.398 120.408 121.300 -0.824 0.000 0.996 122 W HA -0.218 4.432 4.660 -0.017 0.000 0.232 122 W C -0.331 176.202 176.519 0.022 0.000 0.967 122 W CA 0.658 57.748 57.345 -0.426 0.000 0.369 122 W CB -2.054 27.255 29.460 -0.253 0.000 1.970 122 W HN 0.558 nan 8.180 nan 0.000 1.126 123 D N 1.633 122.187 120.400 0.257 0.000 2.845 123 D HA 0.324 4.950 4.640 -0.023 0.000 0.235 123 D C 0.578 177.143 176.300 0.441 0.000 1.158 123 D CA -0.167 54.082 54.000 0.414 0.000 0.990 123 D CB -0.612 40.431 40.800 0.404 0.000 1.094 123 D HN 0.242 nan 8.370 nan 0.000 0.486 124 L N 0.361 121.917 121.223 0.556 0.000 2.514 124 L HA 0.160 4.486 4.340 -0.023 0.000 0.280 124 L C -2.211 174.680 176.870 0.034 0.000 1.223 124 L CA -1.246 53.817 54.840 0.373 0.000 0.864 124 L CB 0.683 42.941 42.059 0.333 0.000 1.118 124 L HN -0.044 nan 8.230 nan 0.000 0.494 125 P HA -0.068 nan 4.420 nan 0.000 0.264 125 P C 0.024 177.242 177.300 -0.137 0.000 1.193 125 P CA 0.139 63.087 63.100 -0.253 0.000 0.763 125 P CB 0.356 31.726 31.700 -0.550 0.000 0.810 126 F N 4.831 124.697 119.950 -0.140 0.000 2.147 126 F HA -0.306 4.207 4.527 -0.023 0.000 0.301 126 F C 2.111 177.812 175.800 -0.165 0.000 1.084 126 F CA 2.218 60.152 58.000 -0.110 0.000 1.268 126 F CB -0.795 38.173 39.000 -0.053 0.000 1.009 126 F HN 0.365 nan 8.300 nan 0.000 0.486 127 A N 0.009 122.729 122.820 -0.167 0.000 1.972 127 A HA -0.144 4.162 4.320 -0.023 0.000 0.219 127 A C 2.317 179.636 177.584 -0.441 0.000 1.169 127 A CA 1.741 53.600 52.037 -0.296 0.000 0.635 127 A CB -1.006 17.858 19.000 -0.227 0.000 0.810 127 A HN 0.481 nan 8.150 nan 0.000 0.446 128 L N -1.371 119.543 121.223 -0.515 0.000 2.179 128 L HA -0.140 4.186 4.340 -0.023 0.000 0.208 128 L C 2.751 179.394 176.870 -0.378 0.000 1.096 128 L CA 1.303 55.770 54.840 -0.621 0.000 0.779 128 L CB -0.443 41.167 42.059 -0.748 0.000 0.922 128 L HN 0.437 nan 8.230 nan 0.000 0.443 129 Q N 1.015 120.600 119.800 -0.359 0.000 2.096 129 Q HA -0.182 4.144 4.340 -0.023 0.000 0.204 129 Q C 2.162 177.973 176.000 -0.315 0.000 0.982 129 Q CA 1.727 57.360 55.803 -0.282 0.000 0.850 129 Q CB -0.383 28.195 28.738 -0.267 0.000 0.901 129 Q HN 0.449 nan 8.270 nan 0.000 0.422 130 L N -0.101 120.833 121.223 -0.482 0.000 2.187 130 L HA -0.178 4.149 4.340 -0.023 0.000 0.213 130 L C 1.626 178.371 176.870 -0.209 0.000 1.100 130 L CA 1.386 55.994 54.840 -0.386 0.000 0.765 130 L CB -0.274 41.521 42.059 -0.440 0.000 0.904 130 L HN 0.149 nan 8.230 nan 0.000 0.437 131 K N -0.451 119.839 120.400 -0.185 0.000 2.446 131 K HA 0.216 4.522 4.320 -0.023 0.000 0.203 131 K C 1.058 177.710 176.600 0.086 0.000 1.027 131 K CA 0.506 56.767 56.287 -0.043 0.000 1.166 131 K CB 0.646 33.101 32.500 -0.076 0.000 0.869 131 K HN 0.349 nan 8.250 nan 0.000 0.504 132 G N 0.415 109.222 108.800 0.011 0.000 2.218 132 G HA2 -0.248 3.698 3.960 -0.023 0.000 0.216 132 G HA3 -0.248 3.698 3.960 -0.023 0.000 0.216 132 G C 0.673 175.606 174.900 0.054 0.000 0.994 132 G CA -0.109 45.015 45.100 0.041 0.000 0.637 132 G HN 0.586 nan 8.290 nan 0.000 0.505 133 G N -0.269 108.565 108.800 0.058 0.000 2.611 133 G HA2 -0.355 3.592 3.960 -0.023 0.000 0.301 133 G HA3 -0.355 3.592 3.960 -0.023 0.000 0.301 133 G C 0.892 175.722 174.900 -0.116 0.000 1.233 133 G CA 1.153 46.222 45.100 -0.053 0.000 0.993 133 G HN 1.076 nan 8.290 nan 0.000 0.553 134 W N 1.430 122.740 121.300 0.017 0.000 2.699 134 W HA 0.390 5.035 4.660 -0.024 0.000 0.249 134 W C 2.843 179.263 176.519 -0.166 0.000 1.280 134 W CA 0.945 58.218 57.345 -0.120 0.000 1.345 134 W CB -0.148 29.180 29.460 -0.221 0.000 1.128 134 W HN 0.724 nan 8.180 nan 0.000 0.642 135 A N 0.011 122.866 122.820 0.059 0.000 2.066 135 A HA -0.108 4.198 4.320 -0.023 0.000 0.218 135 A C 1.139 178.723 177.584 0.000 0.000 1.157 135 A CA 0.732 52.781 52.037 0.019 0.000 0.670 135 A CB -0.449 18.575 19.000 0.039 0.000 0.804 135 A HN 0.090 nan 8.150 nan 0.000 0.453 136 N N 0.139 118.811 118.700 -0.046 0.000 2.408 136 N HA 0.108 4.834 4.740 -0.023 0.000 0.257 136 N C 0.860 176.227 175.510 -0.238 0.000 1.064 136 N CA -0.225 52.750 53.050 -0.125 0.000 0.952 136 N CB 0.736 39.154 38.487 -0.114 0.000 1.093 136 N HN 0.385 nan 8.380 nan 0.000 0.490 137 R N 2.858 123.269 120.500 -0.148 0.000 2.170 137 R HA -0.116 4.210 4.340 -0.023 0.000 0.242 137 R C 0.612 176.737 176.300 -0.292 0.000 1.145 137 R CA 1.354 57.370 56.100 -0.139 0.000 0.984 137 R CB 0.217 30.489 30.300 -0.047 0.000 0.869 137 R HN 0.562 nan 8.270 nan 0.000 0.455 138 E N 0.571 120.490 120.200 -0.468 0.000 2.333 138 E HA -0.197 4.139 4.350 -0.023 0.000 0.198 138 E C 1.789 177.608 176.600 -1.302 0.000 1.007 138 E CA 0.750 56.722 56.400 -0.712 0.000 0.845 138 E CB -0.199 29.134 29.700 -0.611 0.000 0.766 138 E HN 0.518 nan 8.360 nan 0.000 0.507 139 I N 0.637 120.410 120.570 -1.327 0.000 2.700 139 I HA -0.225 3.931 4.170 -0.023 0.000 0.261 139 I C 2.068 178.006 176.117 -0.299 0.000 1.219 139 I CA 0.651 61.325 61.300 -1.042 0.000 1.463 139 I CB 0.044 37.633 38.000 -0.684 0.000 1.092 139 I HN -0.031 nan 8.210 nan 0.000 0.452 140 A N 0.324 123.018 122.820 -0.211 0.000 1.902 140 A HA -0.240 4.066 4.320 -0.023 0.000 0.217 140 A C 1.991 179.617 177.584 0.069 0.000 1.181 140 A CA 2.106 54.147 52.037 0.006 0.000 0.623 140 A CB -0.583 18.406 19.000 -0.018 0.000 0.818 140 A HN 0.454 nan 8.150 nan 0.000 0.443 141 D N -1.171 119.208 120.400 -0.035 0.000 2.149 141 D HA -0.131 4.495 4.640 -0.023 0.000 0.201 141 D C 1.781 178.221 176.300 0.232 0.000 0.972 141 D CA 0.870 54.906 54.000 0.061 0.000 0.835 141 D CB -0.330 40.485 40.800 0.026 0.000 0.966 141 D HN 0.658 nan 8.370 nan 0.000 0.476 142 W N 0.892 122.290 121.300 0.164 0.000 2.321 142 W HA -0.160 4.486 4.660 -0.024 0.000 0.306 142 W C 2.232 178.969 176.519 0.363 0.000 1.217 142 W CA 0.075 57.573 57.345 0.254 0.000 1.257 142 W CB -1.601 28.009 29.460 0.249 0.000 1.145 142 W HN -0.021 nan 8.180 nan 0.000 0.509 143 F N 1.000 121.179 119.950 0.382 0.000 2.206 143 F HA 0.025 4.537 4.527 -0.025 0.000 0.298 143 F C 2.378 178.178 175.800 -0.001 0.000 1.090 143 F CA 1.772 59.856 58.000 0.140 0.000 1.323 143 F CB -0.770 38.329 39.000 0.166 0.000 1.028 143 F HN -0.156 nan 8.300 nan 0.000 0.492 144 A N -0.003 122.885 122.820 0.114 0.000 1.908 144 A HA -0.292 4.014 4.320 -0.023 0.000 0.218 144 A C 2.234 179.741 177.584 -0.128 0.000 1.181 144 A CA 2.065 54.080 52.037 -0.036 0.000 0.627 144 A CB -1.035 17.993 19.000 0.047 0.000 0.818 144 A HN 0.580 nan 8.150 nan 0.000 0.445 145 E N -1.883 118.312 120.200 -0.008 0.000 2.072 145 E HA -0.219 4.117 4.350 -0.023 0.000 0.190 145 E C 1.900 178.441 176.600 -0.099 0.000 0.982 145 E CA 1.223 57.615 56.400 -0.013 0.000 0.803 145 E CB -0.383 29.380 29.700 0.105 0.000 0.755 145 E HN 0.654 nan 8.360 nan 0.000 0.453 146 Y N 1.632 121.751 120.300 -0.301 0.000 2.128 146 Y HA -0.198 4.338 4.550 -0.025 0.000 0.284 146 Y C 2.359 177.822 175.900 -0.729 0.000 1.154 146 Y CA 1.927 59.690 58.100 -0.562 0.000 1.149 146 Y CB -0.727 37.055 38.460 -1.130 0.000 0.976 146 Y HN 0.014 nan 8.280 nan 0.000 0.505 147 S N 0.591 115.605 115.700 -1.143 0.000 2.359 147 S HA -0.260 4.197 4.470 -0.023 0.000 0.224 147 S C 2.112 175.853 174.600 -1.430 0.000 1.035 147 S CA 1.577 58.885 58.200 -1.486 0.000 1.018 147 S CB -0.501 61.940 63.200 -1.264 0.000 0.876 147 S HN 0.521 nan 8.310 nan 0.000 0.448 148 R N 0.859 120.906 120.500 -0.756 0.000 2.103 148 R HA -0.123 4.203 4.340 -0.023 0.000 0.242 148 R C 2.065 178.123 176.300 -0.403 0.000 1.142 148 R CA 1.595 57.437 56.100 -0.430 0.000 0.960 148 R CB -0.512 29.669 30.300 -0.199 0.000 0.858 148 R HN 0.270 nan 8.270 nan 0.000 0.439 149 V N 1.336 121.019 119.914 -0.384 0.000 2.343 149 V HA -0.255 3.851 4.120 -0.023 0.000 0.247 149 V C 2.400 178.266 176.094 -0.381 0.000 1.051 149 V CA 1.743 63.874 62.300 -0.282 0.000 1.036 149 V CB -0.380 31.350 31.823 -0.155 0.000 0.654 149 V HN 0.357 nan 8.190 nan 0.000 0.451 150 L N -1.192 119.711 121.223 -0.533 0.000 2.012 150 L HA -0.175 4.151 4.340 -0.023 0.000 0.210 150 L C 2.544 179.275 176.870 -0.231 0.000 1.073 150 L CA 1.718 56.325 54.840 -0.388 0.000 0.748 150 L CB -0.789 41.033 42.059 -0.394 0.000 0.891 150 L HN 0.269 nan 8.230 nan 0.000 0.431 151 F N 0.601 120.311 119.950 -0.399 0.000 2.134 151 F HA -0.170 4.342 4.527 -0.024 0.000 0.299 151 F C 2.680 178.348 175.800 -0.221 0.000 1.097 151 F CA 0.835 58.587 58.000 -0.412 0.000 1.264 151 F CB -0.998 37.710 39.000 -0.487 0.000 1.001 151 F HN 0.153 nan 8.300 nan 0.000 0.479 152 E N -0.027 120.134 120.200 -0.065 0.000 2.106 152 E HA -0.161 4.175 4.350 -0.023 0.000 0.192 152 E C 1.844 178.384 176.600 -0.100 0.000 0.984 152 E CA 1.031 57.385 56.400 -0.076 0.000 0.806 152 E CB -0.399 29.246 29.700 -0.093 0.000 0.750 152 E HN 0.502 nan 8.360 nan 0.000 0.458 153 N N -0.095 118.460 118.700 -0.241 0.000 2.207 153 N HA -0.045 4.681 4.740 -0.023 0.000 0.182 153 N C 1.310 176.714 175.510 -0.176 0.000 1.020 153 N CA 0.983 53.813 53.050 -0.367 0.000 0.858 153 N CB 0.062 38.064 38.487 -0.809 0.000 0.991 153 N HN 0.124 nan 8.380 nan 0.000 0.427 154 F N -0.400 119.686 119.950 0.227 0.000 2.724 154 F HA 0.371 4.886 4.527 -0.020 0.000 0.306 154 F C 2.254 178.285 175.800 0.385 0.000 1.100 154 F CA -0.539 57.640 58.000 0.297 0.000 1.255 154 F CB -0.721 38.502 39.000 0.371 0.000 1.072 154 F HN -0.095 nan 8.300 nan 0.000 0.589 155 G N 0.859 109.966 108.800 0.512 0.000 2.470 155 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.220 155 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.220 155 G C 1.413 176.463 174.900 0.249 0.000 1.121 155 G CA 1.188 46.546 45.100 0.430 0.000 0.766 155 G HN 0.428 nan 8.290 nan 0.000 0.553 156 D N 0.416 120.926 120.400 0.184 0.000 2.218 156 D HA -0.089 4.538 4.640 -0.023 0.000 0.204 156 D C 2.209 178.591 176.300 0.137 0.000 0.976 156 D CA 0.738 54.810 54.000 0.120 0.000 0.853 156 D CB -0.198 40.660 40.800 0.095 0.000 0.939 156 D HN 0.367 nan 8.370 nan 0.000 0.481 157 R N -0.351 120.262 120.500 0.187 0.000 2.276 157 R HA 0.243 4.569 4.340 -0.023 0.000 0.195 157 R C 0.222 176.607 176.300 0.141 0.000 0.908 157 R CA -0.056 56.134 56.100 0.150 0.000 1.083 157 R CB 1.064 31.452 30.300 0.146 0.000 1.182 157 R HN -0.052 nan 8.270 nan 0.000 0.608 158 V N 2.702 122.731 119.914 0.191 0.000 2.461 158 V HA 0.138 4.244 4.120 -0.023 0.000 0.275 158 V C 0.455 176.676 176.094 0.211 0.000 1.047 158 V CA 0.109 62.434 62.300 0.041 0.000 0.955 158 V CB 1.573 33.220 31.823 -0.293 0.000 0.988 158 V HN 0.140 nan 8.190 nan 0.000 0.471 159 K N 2.826 123.263 120.400 0.062 0.000 2.413 159 K HA 0.329 4.635 4.320 -0.023 0.000 0.204 159 K C -0.147 176.531 176.600 0.130 0.000 1.041 159 K CA -0.006 56.397 56.287 0.193 0.000 1.082 159 K CB 0.441 33.007 32.500 0.110 0.000 0.871 159 K HN 0.547 nan 8.250 nan 0.000 0.535 160 N N 0.181 118.752 118.700 -0.216 0.000 2.480 160 N HA 0.223 4.949 4.740 -0.023 0.000 0.289 160 N C -1.371 173.791 175.510 -0.580 0.000 1.073 160 N CA -0.326 52.431 53.050 -0.489 0.000 0.885 160 N CB 1.255 38.934 38.487 -1.346 0.000 1.421 160 N HN -0.092 nan 8.380 nan 0.000 0.503 161 W N 1.907 123.062 121.300 -0.241 0.000 2.936 161 W HA 0.624 5.273 4.660 -0.020 0.000 0.338 161 W C -0.253 176.192 176.519 -0.123 0.000 1.121 161 W CA -0.501 56.728 57.345 -0.194 0.000 1.209 161 W CB 1.508 30.816 29.460 -0.254 0.000 1.420 161 W HN 0.192 nan 8.180 nan 0.000 0.516 162 I N 2.170 122.826 120.570 0.143 0.000 2.447 162 I HA 0.167 4.324 4.170 -0.023 0.000 0.287 162 I C 1.212 177.397 176.117 0.114 0.000 1.023 162 I CA -0.463 60.874 61.300 0.061 0.000 1.083 162 I CB 2.272 40.303 38.000 0.051 0.000 1.245 162 I HN 0.650 nan 8.210 nan 0.000 0.434 163 T N 4.590 119.206 114.554 0.103 0.000 2.639 163 T HA 0.086 4.422 4.350 -0.023 0.000 0.261 163 T C 0.568 175.453 174.700 0.309 0.000 1.053 163 T CA 0.859 63.123 62.100 0.274 0.000 1.158 163 T CB -0.073 69.008 68.868 0.354 0.000 0.863 163 T HN 0.354 nan 8.240 nan 0.000 0.413 164 L N 1.652 122.934 121.223 0.100 0.000 2.385 164 L HA 0.523 4.849 4.340 -0.023 0.000 0.273 164 L C -0.760 176.049 176.870 -0.102 0.000 0.990 164 L CA -1.059 53.809 54.840 0.048 0.000 0.821 164 L CB 1.743 43.720 42.059 -0.138 0.000 1.279 164 L HN 0.106 nan 8.230 nan 0.000 0.412 165 N N 2.695 121.364 118.700 -0.051 0.000 2.401 165 N HA 0.101 4.827 4.740 -0.023 0.000 0.255 165 N C -0.523 174.959 175.510 -0.047 0.000 1.110 165 N CA 0.104 53.032 53.050 -0.204 0.000 0.949 165 N CB 0.305 38.402 38.487 -0.649 0.000 1.110 165 N HN 0.589 nan 8.380 nan 0.000 0.490 166 E N 1.911 122.040 120.200 -0.119 0.000 2.240 166 E HA -0.169 4.167 4.350 -0.023 0.000 0.194 166 E C -1.768 174.793 176.600 -0.065 0.000 1.385 166 E CA 0.042 56.444 56.400 0.003 0.000 0.686 166 E CB -0.486 29.327 29.700 0.187 0.000 1.125 166 E HN 0.672 nan 8.360 nan 0.000 0.359 167 P HA -0.206 nan 4.420 nan 0.000 0.220 167 P C 1.283 178.497 177.300 -0.144 0.000 1.148 167 P CA 1.151 64.003 63.100 -0.415 0.000 0.803 167 P CB -0.081 31.111 31.700 -0.847 0.000 0.782 168 W N 1.074 122.314 121.300 -0.100 0.000 2.358 168 W HA -0.187 4.457 4.660 -0.027 0.000 0.303 168 W C 2.010 178.382 176.519 -0.246 0.000 1.208 168 W CA 1.370 58.717 57.345 0.003 0.000 1.274 168 W CB -0.832 28.638 29.460 0.017 0.000 1.138 168 W HN -0.309 nan 8.180 nan 0.000 0.515 169 V N 0.334 120.252 119.914 0.007 0.000 2.295 169 V HA -0.339 3.768 4.120 -0.023 0.000 0.246 169 V C 2.180 177.878 176.094 -0.660 0.000 1.049 169 V CA 1.929 64.029 62.300 -0.333 0.000 1.024 169 V CB -1.416 30.284 31.823 -0.205 0.000 0.648 169 V HN 0.155 nan 8.190 nan 0.000 0.447 170 V N 0.552 120.085 119.914 -0.635 0.000 2.250 170 V HA -0.354 3.752 4.120 -0.023 0.000 0.250 170 V C 2.679 178.538 176.094 -0.391 0.000 1.060 170 V CA 2.491 64.440 62.300 -0.585 0.000 1.030 170 V CB -1.361 30.173 31.823 -0.482 0.000 0.643 170 V HN 0.578 nan 8.190 nan 0.000 0.445 171 A N -0.144 122.397 122.820 -0.465 0.000 1.841 171 A HA -0.090 4.216 4.320 -0.023 0.000 0.214 171 A C 2.112 179.374 177.584 -0.537 0.000 1.195 171 A CA 1.848 53.605 52.037 -0.467 0.000 0.611 171 A CB -0.440 18.265 19.000 -0.491 0.000 0.835 171 A HN 0.400 nan 8.150 nan 0.000 0.443 172 I N -0.250 119.753 120.570 -0.946 0.000 2.339 172 I HA -0.075 4.081 4.170 -0.023 0.000 0.245 172 I C 2.424 177.851 176.117 -1.150 0.000 1.096 172 I CA 0.964 61.528 61.300 -1.227 0.000 1.408 172 I CB -1.310 35.493 38.000 -1.995 0.000 1.092 172 I HN 0.110 nan 8.210 nan 0.000 0.423 173 V N 1.172 120.470 119.914 -1.026 0.000 2.667 173 V HA -0.036 4.070 4.120 -0.023 0.000 0.252 173 V C 2.505 178.283 176.094 -0.528 0.000 1.065 173 V CA 1.698 63.580 62.300 -0.697 0.000 1.083 173 V CB -1.132 30.256 31.823 -0.725 0.000 0.692 173 V HN 0.488 nan 8.190 nan 0.000 0.468 174 G N -1.019 107.462 108.800 -0.533 0.000 2.453 174 G HA2 -0.114 3.832 3.960 -0.023 0.000 0.215 174 G HA3 -0.114 3.832 3.960 -0.023 0.000 0.215 174 G C 1.117 175.638 174.900 -0.631 0.000 1.147 174 G CA 0.437 45.204 45.100 -0.555 0.000 0.802 174 G HN 0.660 nan 8.290 nan 0.000 0.535 175 H N -1.868 116.990 119.070 -0.353 0.000 3.058 175 H HA 0.373 4.915 4.556 -0.023 0.000 0.266 175 H C 1.395 176.576 175.328 -0.246 0.000 1.135 175 H CA -0.263 55.635 56.048 -0.251 0.000 1.174 175 H CB 0.960 30.591 29.762 -0.219 0.000 1.581 175 H HN 0.258 nan 8.280 nan 0.000 0.553 176 L N -1.197 119.880 121.223 -0.244 0.000 2.586 176 L HA 0.160 4.486 4.340 -0.023 0.000 0.204 176 L C 0.878 177.721 176.870 -0.045 0.000 1.053 176 L CA 1.061 55.772 54.840 -0.215 0.000 0.856 176 L CB -0.192 41.621 42.059 -0.410 0.000 1.192 176 L HN 0.022 nan 8.230 nan 0.000 0.484 177 Y N 0.761 120.953 120.300 -0.180 0.000 2.448 177 Y HA 0.438 4.973 4.550 -0.025 0.000 0.289 177 Y C 1.995 177.827 175.900 -0.113 0.000 1.114 177 Y CA 0.016 58.032 58.100 -0.140 0.000 1.235 177 Y CB -0.824 37.527 38.460 -0.181 0.000 1.045 177 Y HN 0.301 nan 8.280 nan 0.000 0.554 178 G N -0.338 108.458 108.800 -0.006 0.000 2.153 178 G HA2 -0.290 3.656 3.960 -0.023 0.000 0.252 178 G HA3 -0.290 3.656 3.960 -0.023 0.000 0.252 178 G C 1.067 175.998 174.900 0.053 0.000 0.994 178 G CA 0.600 45.684 45.100 -0.028 0.000 0.698 178 G HN 0.278 nan 8.290 nan 0.000 0.521 179 V N -0.412 119.524 119.914 0.037 0.000 2.951 179 V HA 0.133 4.239 4.120 -0.023 0.000 0.255 179 V C 1.315 177.573 176.094 0.274 0.000 1.088 179 V CA 1.644 64.038 62.300 0.158 0.000 1.109 179 V CB -0.268 31.602 31.823 0.078 0.000 0.724 179 V HN 0.669 nan 8.190 nan 0.000 0.471 180 H N -1.491 117.403 119.070 -0.293 0.000 2.710 180 H HA 0.660 5.202 4.556 -0.023 0.000 0.361 180 H C 0.231 174.639 175.328 -1.533 0.000 1.175 180 H CA -0.695 54.911 56.048 -0.736 0.000 1.206 180 H CB 1.597 31.124 29.762 -0.392 0.000 1.750 180 H HN 0.303 nan 8.280 nan 0.000 0.553 181 A N 2.113 123.593 122.820 -2.232 0.000 2.531 181 A HA 0.033 4.339 4.320 -0.023 0.000 0.236 181 A C -1.692 175.368 177.584 -0.875 0.000 1.062 181 A CA -0.799 50.192 52.037 -1.742 0.000 0.760 181 A CB -0.164 17.812 19.000 -1.707 0.000 0.995 181 A HN 0.587 nan 8.150 nan 0.000 0.501 182 P HA 0.151 nan 4.420 nan 0.000 0.257 182 P C 0.660 177.787 177.300 -0.289 0.000 1.325 182 P CA 0.890 63.735 63.100 -0.424 0.000 0.850 182 P CB 0.075 31.633 31.700 -0.238 0.000 1.324 183 G N 0.487 109.042 108.800 -0.407 0.000 2.212 183 G HA2 -0.270 3.677 3.960 -0.023 0.000 0.255 183 G HA3 -0.270 3.677 3.960 -0.023 0.000 0.255 183 G C -0.281 174.591 174.900 -0.046 0.000 1.062 183 G CA 0.101 45.169 45.100 -0.053 0.000 0.815 183 G HN 0.438 nan 8.290 nan 0.000 0.497 184 M N -0.276 119.230 119.600 -0.156 0.000 2.528 184 M HA 0.748 5.214 4.480 -0.023 0.000 0.318 184 M C 0.337 176.603 176.300 -0.056 0.000 1.195 184 M CA -0.868 54.383 55.300 -0.082 0.000 1.000 184 M CB 0.851 33.405 32.600 -0.077 0.000 1.615 184 M HN 0.129 nan 8.290 nan 0.000 0.469 185 R N 2.756 123.247 120.500 -0.014 0.000 2.585 185 R HA 0.288 4.614 4.340 -0.023 0.000 0.278 185 R C -1.633 174.671 176.300 0.007 0.000 1.663 185 R CA -0.473 55.627 56.100 -0.001 0.000 1.592 185 R CB 0.466 30.777 30.300 0.019 0.000 1.200 185 R HN 0.586 nan 8.270 nan 0.000 0.611 186 D N 2.662 123.062 120.400 0.001 0.000 2.616 186 D HA 0.104 4.730 4.640 -0.023 0.000 0.238 186 D C 0.318 176.614 176.300 -0.008 0.000 1.354 186 D CA -0.445 53.570 54.000 0.025 0.000 0.970 186 D CB 1.687 42.517 40.800 0.050 0.000 1.369 186 D HN 0.329 nan 8.370 nan 0.000 0.585 187 I N 3.575 124.106 120.570 -0.066 0.000 2.493 187 I HA -0.211 3.945 4.170 -0.023 0.000 0.254 187 I C 1.025 177.009 176.117 -0.222 0.000 1.160 187 I CA 0.943 62.092 61.300 -0.251 0.000 1.445 187 I CB 0.166 37.810 38.000 -0.593 0.000 1.086 187 I HN 0.410 nan 8.210 nan 0.000 0.433 188 Y N -0.423 119.798 120.300 -0.132 0.000 2.263 188 Y HA -0.154 4.382 4.550 -0.023 0.000 0.292 188 Y C 2.407 178.315 175.900 0.013 0.000 1.130 188 Y CA 1.256 59.359 58.100 0.006 0.000 1.179 188 Y CB -0.736 37.743 38.460 0.032 0.000 0.998 188 Y HN -0.053 nan 8.280 nan 0.000 0.532 189 V N -0.262 119.735 119.914 0.140 0.000 2.358 189 V HA -0.312 3.795 4.120 -0.023 0.000 0.246 189 V C 2.503 178.559 176.094 -0.063 0.000 1.047 189 V CA 1.692 64.021 62.300 0.047 0.000 1.035 189 V CB -1.333 30.526 31.823 0.059 0.000 0.658 189 V HN 0.446 nan 8.190 nan 0.000 0.452 190 A N -0.733 122.019 122.820 -0.113 0.000 1.972 190 A HA -0.174 4.132 4.320 -0.023 0.000 0.219 190 A C 1.980 179.334 177.584 -0.382 0.000 1.169 190 A CA 1.809 53.661 52.037 -0.309 0.000 0.635 190 A CB -0.628 18.129 19.000 -0.406 0.000 0.810 190 A HN 0.511 nan 8.150 nan 0.000 0.446 191 F N -0.869 118.981 119.950 -0.167 0.000 2.569 191 F HA 0.122 4.636 4.527 -0.021 0.000 0.295 191 F C 2.378 178.119 175.800 -0.097 0.000 1.115 191 F CA 0.690 58.597 58.000 -0.155 0.000 1.450 191 F CB -0.024 38.867 39.000 -0.182 0.000 1.107 191 F HN 0.058 nan 8.300 nan 0.000 0.563 192 R N 0.016 120.566 120.500 0.083 0.000 2.115 192 R HA -0.071 4.255 4.340 -0.023 0.000 0.230 192 R C 2.416 178.741 176.300 0.043 0.000 1.111 192 R CA 1.078 57.229 56.100 0.085 0.000 0.976 192 R CB -0.529 29.818 30.300 0.078 0.000 0.870 192 R HN 0.241 nan 8.270 nan 0.000 0.445 193 A N 0.534 123.292 122.820 -0.103 0.000 1.877 193 A HA -0.116 4.190 4.320 -0.023 0.000 0.216 193 A C 2.289 179.790 177.584 -0.138 0.000 1.186 193 A CA 1.343 53.267 52.037 -0.189 0.000 0.620 193 A CB -0.660 18.015 19.000 -0.542 0.000 0.822 193 A HN 0.102 nan 8.150 nan 0.000 0.443 194 V N -0.330 119.505 119.914 -0.132 0.000 2.231 194 V HA -0.354 3.752 4.120 -0.023 0.000 0.248 194 V C 2.514 178.710 176.094 0.171 0.000 1.054 194 V CA 2.768 65.073 62.300 0.009 0.000 1.015 194 V CB -1.018 30.755 31.823 -0.083 0.000 0.638 194 V HN 0.824 nan 8.190 nan 0.000 0.444 195 H N 0.762 119.895 119.070 0.104 0.000 2.321 195 H HA -0.123 4.420 4.556 -0.023 0.000 0.300 195 H C 2.214 177.623 175.328 0.136 0.000 1.087 195 H CA 2.110 58.271 56.048 0.188 0.000 1.319 195 H CB -0.176 29.693 29.762 0.179 0.000 1.379 195 H HN 0.392 nan 8.280 nan 0.000 0.501 196 N N 0.140 118.908 118.700 0.113 0.000 2.223 196 N HA -0.115 4.611 4.740 -0.023 0.000 0.185 196 N C 2.075 177.631 175.510 0.075 0.000 1.016 196 N CA 0.898 53.995 53.050 0.079 0.000 0.863 196 N CB -0.246 38.327 38.487 0.144 0.000 0.983 196 N HN 0.371 nan 8.380 nan 0.000 0.429 197 L N 0.608 121.801 121.223 -0.049 0.000 2.017 197 L HA -0.125 4.201 4.340 -0.023 0.000 0.208 197 L C 2.292 179.112 176.870 -0.084 0.000 1.073 197 L CA 0.904 55.576 54.840 -0.279 0.000 0.745 197 L CB -0.409 41.393 42.059 -0.428 0.000 0.894 197 L HN 0.107 nan 8.230 nan 0.000 0.432 198 L N -0.844 120.401 121.223 0.037 0.000 2.017 198 L HA -0.214 4.113 4.340 -0.023 0.000 0.208 198 L C 2.869 179.771 176.870 0.054 0.000 1.073 198 L CA 1.340 56.233 54.840 0.088 0.000 0.745 198 L CB -0.406 41.705 42.059 0.087 0.000 0.894 198 L HN 0.182 nan 8.230 nan 0.000 0.432 199 R N -0.301 120.169 120.500 -0.050 0.000 2.091 199 R HA -0.170 4.157 4.340 -0.023 0.000 0.238 199 R C 2.399 178.720 176.300 0.035 0.000 1.136 199 R CA 1.356 57.432 56.100 -0.040 0.000 0.959 199 R CB -0.611 29.634 30.300 -0.093 0.000 0.856 199 R HN 0.374 nan 8.270 nan 0.000 0.437 200 A N 0.931 123.786 122.820 0.059 0.000 1.865 200 A HA -0.282 4.024 4.320 -0.023 0.000 0.217 200 A C 2.019 179.712 177.584 0.182 0.000 1.191 200 A CA 2.040 54.147 52.037 0.116 0.000 0.623 200 A CB -0.919 18.051 19.000 -0.049 0.000 0.826 200 A HN 0.563 nan 8.150 nan 0.000 0.444 201 H N -0.001 119.064 119.070 -0.008 0.000 2.289 201 H HA -0.044 4.498 4.556 -0.023 0.000 0.296 201 H C 2.054 177.429 175.328 0.078 0.000 1.091 201 H CA 2.513 58.593 56.048 0.053 0.000 1.274 201 H CB -0.412 29.321 29.762 -0.048 0.000 1.364 201 H HN 0.369 nan 8.280 nan 0.000 0.490 202 A N 1.193 123.907 122.820 -0.177 0.000 1.933 202 A HA -0.138 4.168 4.320 -0.023 0.000 0.218 202 A C 2.458 179.968 177.584 -0.123 0.000 1.175 202 A CA 1.427 53.330 52.037 -0.224 0.000 0.628 202 A CB -0.424 18.558 19.000 -0.030 0.000 0.814 202 A HN 0.415 nan 8.150 nan 0.000 0.444 203 R N -0.472 120.021 120.500 -0.012 0.000 2.081 203 R HA -0.090 4.237 4.340 -0.023 0.000 0.235 203 R C 2.456 178.779 176.300 0.037 0.000 1.131 203 R CA 1.359 57.476 56.100 0.028 0.000 0.960 203 R CB -0.860 29.488 30.300 0.080 0.000 0.856 203 R HN 0.535 nan 8.270 nan 0.000 0.436 204 A N 0.629 123.496 122.820 0.079 0.000 1.902 204 A HA -0.109 4.197 4.320 -0.023 0.000 0.217 204 A C 2.454 180.083 177.584 0.075 0.000 1.181 204 A CA 1.485 53.570 52.037 0.080 0.000 0.623 204 A CB -0.592 18.480 19.000 0.119 0.000 0.818 204 A HN 0.105 nan 8.150 nan 0.000 0.443 205 V N 0.620 120.465 119.914 -0.116 0.000 2.332 205 V HA -0.298 3.808 4.120 -0.023 0.000 0.248 205 V C 2.578 178.654 176.094 -0.029 0.000 1.055 205 V CA 2.443 64.649 62.300 -0.156 0.000 1.038 205 V CB -0.698 30.938 31.823 -0.312 0.000 0.651 205 V HN 0.744 nan 8.190 nan 0.000 0.450 206 K N 0.156 120.533 120.400 -0.037 0.000 2.057 206 K HA -0.159 4.147 4.320 -0.023 0.000 0.207 206 K C 2.052 178.656 176.600 0.005 0.000 1.049 206 K CA 1.793 58.070 56.287 -0.016 0.000 0.931 206 K CB -0.221 32.266 32.500 -0.022 0.000 0.714 206 K HN 0.334 nan 8.250 nan 0.000 0.440 207 V N 1.345 121.287 119.914 0.046 0.000 2.490 207 V HA -0.219 3.887 4.120 -0.023 0.000 0.250 207 V C 2.089 178.218 176.094 0.058 0.000 1.061 207 V CA 1.797 64.140 62.300 0.073 0.000 1.064 207 V CB -0.686 31.203 31.823 0.109 0.000 0.670 207 V HN 0.340 nan 8.190 nan 0.000 0.461 208 F N 1.489 121.325 119.950 -0.189 0.000 2.102 208 F HA -0.166 4.347 4.527 -0.022 0.000 0.298 208 F C 2.557 178.082 175.800 -0.457 0.000 1.105 208 F CA 1.596 59.158 58.000 -0.729 0.000 1.239 208 F CB -0.194 38.276 39.000 -0.882 0.000 0.991 208 F HN -0.004 nan 8.300 nan 0.000 0.474 209 R N 0.885 121.273 120.500 -0.187 0.000 2.152 209 R HA -0.134 4.192 4.340 -0.023 0.000 0.232 209 R C 1.919 178.072 176.300 -0.245 0.000 1.117 209 R CA 1.543 57.513 56.100 -0.217 0.000 0.981 209 R CB -1.094 29.160 30.300 -0.077 0.000 0.870 209 R HN 0.512 nan 8.270 nan 0.000 0.451 210 E N -0.435 119.648 120.200 -0.196 0.000 2.299 210 E HA -0.047 4.289 4.350 -0.023 0.000 0.193 210 E C 1.206 177.692 176.600 -0.190 0.000 0.998 210 E CA 1.404 57.713 56.400 -0.152 0.000 0.851 210 E CB 0.224 29.871 29.700 -0.088 0.000 0.795 210 E HN 0.453 nan 8.360 nan 0.000 0.492 211 T N -2.663 111.722 114.554 -0.281 0.000 2.975 211 T HA 0.212 4.548 4.350 -0.023 0.000 0.257 211 T C 0.429 174.913 174.700 -0.360 0.000 1.003 211 T CA -0.324 61.629 62.100 -0.245 0.000 0.932 211 T CB 0.481 69.278 68.868 -0.119 0.000 1.087 211 T HN -0.161 nan 8.240 nan 0.000 0.512 212 V N 2.810 122.343 119.914 -0.635 0.000 2.531 212 V HA 0.626 4.732 4.120 -0.023 0.000 0.301 212 V C -0.378 175.399 176.094 -0.528 0.000 1.034 212 V CA -1.230 60.669 62.300 -0.669 0.000 0.865 212 V CB 1.896 32.986 31.823 -1.221 0.000 0.995 212 V HN 0.478 nan 8.190 nan 0.000 0.424 213 K N 1.250 121.479 120.400 -0.285 0.000 2.123 213 K HA 0.536 4.842 4.320 -0.023 0.000 0.259 213 K C -0.227 176.305 176.600 -0.113 0.000 0.960 213 K CA -0.390 55.785 56.287 -0.187 0.000 0.872 213 K CB 1.148 33.581 32.500 -0.112 0.000 1.079 213 K HN 0.851 nan 8.250 nan 0.000 0.440 214 D N -0.580 119.778 120.400 -0.069 0.000 2.800 214 D HA -0.117 4.509 4.640 -0.023 0.000 0.232 214 D C 0.246 176.576 176.300 0.049 0.000 1.137 214 D CA 1.873 55.873 54.000 0.000 0.000 0.718 214 D CB -1.433 39.374 40.800 0.013 0.000 1.084 214 D HN 1.024 nan 8.370 nan 0.000 0.432 215 G N -0.611 108.228 108.800 0.065 0.000 2.569 215 G HA2 0.676 4.622 3.960 -0.023 0.000 0.300 215 G HA3 0.676 4.622 3.960 -0.023 0.000 0.300 215 G C -0.556 174.577 174.900 0.388 0.000 1.269 215 G CA -0.820 44.434 45.100 0.255 0.000 0.959 215 G HN -0.017 nan 8.290 nan 0.000 0.478 216 K N -0.022 120.612 120.400 0.388 0.000 2.375 216 K HA 0.629 4.935 4.320 -0.023 0.000 0.249 216 K C -1.431 175.229 176.600 0.100 0.000 0.942 216 K CA -0.703 55.756 56.287 0.286 0.000 0.806 216 K CB 3.109 35.795 32.500 0.309 0.000 1.227 216 K HN 0.407 nan 8.250 nan 0.000 0.430 217 I N 0.577 121.020 120.570 -0.211 0.000 2.686 217 I HA 0.586 4.742 4.170 -0.023 0.000 0.295 217 I C -0.684 174.965 176.117 -0.780 0.000 1.114 217 I CA -0.194 60.760 61.300 -0.578 0.000 1.038 217 I CB 1.985 39.279 38.000 -1.176 0.000 1.238 217 I HN 0.797 nan 8.210 nan 0.000 0.420 218 G N 6.207 114.342 108.800 -1.109 0.000 2.947 218 G HA2 0.693 4.639 3.960 -0.023 0.000 0.293 218 G HA3 0.693 4.639 3.960 -0.023 0.000 0.293 218 G C -1.875 172.684 174.900 -0.568 0.000 1.243 218 G CA -0.573 43.789 45.100 -1.231 0.000 0.802 218 G HN 0.748 nan 8.290 nan 0.000 0.560 219 I N -1.195 119.077 120.570 -0.497 0.000 2.908 219 I HA 0.632 4.788 4.170 -0.023 0.000 0.300 219 I C -1.685 174.018 176.117 -0.689 0.000 1.385 219 I CA -0.857 60.140 61.300 -0.504 0.000 1.004 219 I CB 2.232 39.861 38.000 -0.618 0.000 1.309 219 I HN 0.412 nan 8.210 nan 0.000 0.449 220 V N 6.530 125.977 119.914 -0.778 0.000 2.487 220 V HA 0.550 4.656 4.120 -0.023 0.000 0.298 220 V C -1.010 174.604 176.094 -0.801 0.000 1.028 220 V CA -0.314 61.630 62.300 -0.593 0.000 0.860 220 V CB 1.612 33.282 31.823 -0.254 0.000 0.991 220 V HN 0.464 nan 8.190 nan 0.000 0.427 221 F N 3.965 123.929 119.950 0.024 0.000 2.508 221 F HA 0.505 5.018 4.527 -0.022 0.000 0.325 221 F C 0.662 176.521 175.800 0.098 0.000 1.090 221 F CA -1.181 56.842 58.000 0.037 0.000 0.945 221 F CB 1.339 40.411 39.000 0.119 0.000 1.156 221 F HN 0.560 nan 8.300 nan 0.000 0.463 222 N N 2.380 121.235 118.700 0.259 0.000 2.503 222 N HA 0.273 4.999 4.740 -0.023 0.000 0.267 222 N C -1.216 174.401 175.510 0.177 0.000 1.214 222 N CA -0.287 52.877 53.050 0.189 0.000 0.959 222 N CB 1.073 39.627 38.487 0.112 0.000 1.142 222 N HN 0.625 nan 8.380 nan 0.000 0.455 223 N N -0.725 118.087 118.700 0.186 0.000 2.371 223 N HA 0.313 5.039 4.740 -0.023 0.000 0.280 223 N C -1.107 174.503 175.510 0.167 0.000 1.084 223 N CA -0.642 52.543 53.050 0.225 0.000 0.892 223 N CB 2.273 41.019 38.487 0.431 0.000 1.653 223 N HN 0.757 nan 8.380 nan 0.000 0.480 224 G N 0.239 109.019 108.800 -0.034 0.000 2.420 224 G HA2 0.370 4.317 3.960 -0.023 0.000 0.331 224 G HA3 0.370 4.317 3.960 -0.023 0.000 0.331 224 G C -1.471 173.236 174.900 -0.322 0.000 1.168 224 G CA -0.265 44.645 45.100 -0.318 0.000 0.936 224 G HN 0.445 nan 8.290 nan 0.000 0.479 225 Y N 2.517 122.711 120.300 -0.177 0.000 2.556 225 Y HA 0.567 5.102 4.550 -0.025 0.000 0.352 225 Y C -1.050 174.568 175.900 -0.469 0.000 1.006 225 Y CA -2.122 55.835 58.100 -0.238 0.000 1.277 225 Y CB -0.246 38.237 38.460 0.038 0.000 1.136 225 Y HN 0.240 nan 8.280 nan 0.000 0.523 226 F N 4.152 123.859 119.950 -0.407 0.000 2.394 226 F HA 0.449 4.963 4.527 -0.021 0.000 0.340 226 F C 0.219 175.606 175.800 -0.688 0.000 1.105 226 F CA -0.583 57.152 58.000 -0.442 0.000 1.124 226 F CB 1.049 39.886 39.000 -0.272 0.000 1.145 226 F HN 0.387 nan 8.300 nan 0.000 0.505 227 E N 3.965 123.947 120.200 -0.365 0.000 2.288 227 E HA 0.350 4.687 4.350 -0.023 0.000 0.268 227 E C -2.678 173.820 176.600 -0.170 0.000 0.885 227 E CA -2.384 53.800 56.400 -0.360 0.000 0.767 227 E CB 2.437 31.877 29.700 -0.432 0.000 1.220 227 E HN 0.200 nan 8.360 nan 0.000 0.427 228 P HA 0.055 nan 4.420 nan 0.000 0.280 228 P C -0.118 177.156 177.300 -0.044 0.000 1.244 228 P CA 0.054 63.117 63.100 -0.061 0.000 0.784 228 P CB 1.384 33.061 31.700 -0.039 0.000 0.913 229 A N 3.286 126.093 122.820 -0.022 0.000 2.070 229 A HA 0.018 4.324 4.320 -0.023 0.000 0.220 229 A C 1.050 178.635 177.584 0.002 0.000 1.159 229 A CA 1.574 53.609 52.037 -0.005 0.000 0.656 229 A CB -0.630 18.378 19.000 0.013 0.000 0.800 229 A HN 0.757 nan 8.150 nan 0.000 0.453 230 S N -4.295 111.405 115.700 0.001 0.000 2.672 230 S HA 0.593 5.049 4.470 -0.023 0.000 0.271 230 S C 0.002 174.602 174.600 -0.001 0.000 1.171 230 S CA 0.320 58.521 58.200 0.003 0.000 0.817 230 S CB 1.127 64.332 63.200 0.007 0.000 1.150 230 S HN 0.668 nan 8.310 nan 0.000 0.478 231 E N -0.222 119.978 120.200 -0.000 0.000 2.403 231 E HA 0.263 4.599 4.350 -0.023 0.000 0.188 231 E C 0.252 176.849 176.600 -0.006 0.000 1.056 231 E CA -0.264 56.136 56.400 -0.001 0.000 0.892 231 E CB -0.431 29.271 29.700 0.003 0.000 1.049 231 E HN 0.545 nan 8.360 nan 0.000 0.465 232 K N 0.201 120.596 120.400 -0.009 0.000 2.414 232 K HA 0.066 4.372 4.320 -0.023 0.000 0.272 232 K C 0.799 177.382 176.600 -0.028 0.000 0.993 232 K CA 0.078 56.351 56.287 -0.023 0.000 0.964 232 K CB 1.010 33.494 32.500 -0.027 0.000 0.925 232 K HN 0.360 nan 8.250 nan 0.000 0.487 233 E N 2.212 122.385 120.200 -0.045 0.000 2.077 233 E HA -0.230 4.107 4.350 -0.023 0.000 0.193 233 E C 1.636 178.204 176.600 -0.054 0.000 0.989 233 E CA 1.395 57.769 56.400 -0.044 0.000 0.800 233 E CB 0.244 29.911 29.700 -0.055 0.000 0.746 233 E HN 0.608 nan 8.360 nan 0.000 0.452 234 E N 0.466 120.601 120.200 -0.108 0.000 2.268 234 E HA -0.215 4.121 4.350 -0.023 0.000 0.195 234 E C 1.052 177.663 176.600 0.019 0.000 0.995 234 E CA 1.167 57.487 56.400 -0.133 0.000 0.836 234 E CB -0.107 29.314 29.700 -0.464 0.000 0.763 234 E HN 0.254 nan 8.360 nan 0.000 0.491 235 D N 1.139 121.550 120.400 0.019 0.000 2.162 235 D HA 0.048 4.674 4.640 -0.023 0.000 0.203 235 D C 2.178 178.494 176.300 0.026 0.000 0.967 235 D CA 0.654 54.682 54.000 0.046 0.000 0.840 235 D CB -0.138 40.679 40.800 0.028 0.000 0.972 235 D HN 0.260 nan 8.370 nan 0.000 0.482 236 I N 0.477 121.056 120.570 0.014 0.000 2.394 236 I HA -0.182 3.975 4.170 -0.023 0.000 0.251 236 I C 2.512 178.650 176.117 0.035 0.000 1.136 236 I CA 0.697 62.007 61.300 0.017 0.000 1.425 236 I CB -0.063 37.945 38.000 0.014 0.000 1.079 236 I HN -0.076 nan 8.210 nan 0.000 0.425 237 R N 1.338 121.861 120.500 0.039 0.000 2.073 237 R HA -0.118 4.208 4.340 -0.023 0.000 0.229 237 R C 2.429 178.785 176.300 0.093 0.000 1.120 237 R CA 1.364 57.501 56.100 0.062 0.000 0.967 237 R CB -0.222 30.105 30.300 0.046 0.000 0.862 237 R HN 0.298 nan 8.270 nan 0.000 0.436 238 A N 0.463 123.341 122.820 0.096 0.000 1.948 238 A HA -0.145 4.161 4.320 -0.023 0.000 0.220 238 A C 2.228 179.837 177.584 0.041 0.000 1.177 238 A CA 1.772 53.864 52.037 0.092 0.000 0.636 238 A CB -0.607 18.443 19.000 0.082 0.000 0.815 238 A HN 0.250 nan 8.150 nan 0.000 0.449 239 V N -0.368 119.548 119.914 0.003 0.000 2.427 239 V HA -0.226 3.880 4.120 -0.023 0.000 0.248 239 V C 3.297 179.402 176.094 0.018 0.000 1.051 239 V CA 2.409 64.683 62.300 -0.042 0.000 1.048 239 V CB -1.303 30.503 31.823 -0.028 0.000 0.666 239 V HN 0.750 nan 8.190 nan 0.000 0.456 240 R N -0.240 120.310 120.500 0.083 0.000 2.081 240 R HA -0.217 4.109 4.340 -0.023 0.000 0.235 240 R C 2.107 178.486 176.300 0.133 0.000 1.131 240 R CA 2.084 58.265 56.100 0.136 0.000 0.960 240 R CB -1.552 28.826 30.300 0.131 0.000 0.856 240 R HN 0.613 nan 8.270 nan 0.000 0.436 241 F N 0.989 120.922 119.950 -0.028 0.000 2.102 241 F HA -0.136 4.378 4.527 -0.022 0.000 0.298 241 F C 2.237 177.975 175.800 -0.104 0.000 1.105 241 F CA 1.883 59.844 58.000 -0.064 0.000 1.239 241 F CB -0.102 38.827 39.000 -0.118 0.000 0.991 241 F HN 0.075 nan 8.300 nan 0.000 0.474 242 M N -0.325 119.058 119.600 -0.362 0.000 2.159 242 M HA -0.203 4.263 4.480 -0.023 0.000 0.263 242 M C 2.262 178.176 176.300 -0.643 0.000 1.063 242 M CA 1.877 56.706 55.300 -0.784 0.000 1.110 242 M CB -1.854 29.950 32.600 -1.327 0.000 1.374 242 M HN 0.400 nan 8.290 nan 0.000 0.411 243 H N 0.396 119.275 119.070 -0.318 0.000 2.326 243 H HA -0.076 4.466 4.556 -0.024 0.000 0.301 243 H C 1.994 177.243 175.328 -0.132 0.000 1.081 243 H CA 2.011 58.051 56.048 -0.014 0.000 1.334 243 H CB 0.019 29.892 29.762 0.185 0.000 1.385 243 H HN 0.429 nan 8.280 nan 0.000 0.504 244 Q N -1.304 118.378 119.800 -0.196 0.000 2.119 244 Q HA -0.114 4.212 4.340 -0.023 0.000 0.201 244 Q C 1.729 177.603 176.000 -0.209 0.000 0.972 244 Q CA 1.354 57.032 55.803 -0.208 0.000 0.847 244 Q CB -0.075 28.647 28.738 -0.027 0.000 0.903 244 Q HN 0.440 nan 8.270 nan 0.000 0.433 245 F N 1.043 120.679 119.950 -0.524 0.000 2.147 245 F HA -0.005 4.510 4.527 -0.021 0.000 0.291 245 F C 1.862 177.403 175.800 -0.432 0.000 1.093 245 F CA 1.411 59.130 58.000 -0.468 0.000 1.263 245 F CB -0.306 38.179 39.000 -0.858 0.000 1.036 245 F HN -0.044 nan 8.300 nan 0.000 0.481 246 N N -0.349 117.912 118.700 -0.732 0.000 2.395 246 N HA -0.049 4.678 4.740 -0.023 0.000 0.175 246 N C 0.229 175.299 175.510 -0.732 0.000 1.029 246 N CA 0.340 52.679 53.050 -1.185 0.000 0.897 246 N CB -0.052 37.965 38.487 -0.783 0.000 0.991 246 N HN 0.093 nan 8.380 nan 0.000 0.441 247 N N -0.756 117.693 118.700 -0.419 0.000 2.538 247 N HA 0.066 4.793 4.740 -0.023 0.000 0.292 247 N C 0.671 175.954 175.510 -0.379 0.000 1.262 247 N CA -0.269 52.587 53.050 -0.323 0.000 0.976 247 N CB -0.079 38.196 38.487 -0.354 0.000 1.161 247 N HN 0.163 nan 8.380 nan 0.000 0.598 248 Y N -1.039 119.177 120.300 -0.139 0.000 2.228 248 Y HA -0.011 4.524 4.550 -0.025 0.000 0.285 248 Y C -1.209 174.437 175.900 -0.424 0.000 1.178 248 Y CA 0.890 58.734 58.100 -0.427 0.000 1.202 248 Y CB -2.220 36.065 38.460 -0.292 0.000 0.974 248 Y HN 0.462 nan 8.280 nan 0.000 0.527 249 P HA -0.181 nan 4.420 nan 0.000 0.218 249 P C 1.839 179.059 177.300 -0.133 0.000 1.148 249 P CA 1.237 64.277 63.100 -0.100 0.000 0.822 249 P CB -0.083 31.533 31.700 -0.140 0.000 0.784 250 L N -1.697 119.406 121.223 -0.201 0.000 2.081 250 L HA -0.172 4.154 4.340 -0.023 0.000 0.212 250 L C 1.778 178.407 176.870 -0.402 0.000 1.080 250 L CA 2.093 56.784 54.840 -0.248 0.000 0.754 250 L CB -1.078 40.736 42.059 -0.409 0.000 0.893 250 L HN -0.084 nan 8.230 nan 0.000 0.433 251 F N -2.507 117.322 119.950 -0.200 0.000 2.559 251 F HA 0.148 4.662 4.527 -0.022 0.000 0.286 251 F C 2.013 177.615 175.800 -0.331 0.000 1.108 251 F CA 0.150 58.010 58.000 -0.232 0.000 1.436 251 F CB -0.221 38.654 39.000 -0.209 0.000 1.130 251 F HN -0.146 nan 8.300 nan 0.000 0.584 252 L N -0.257 120.779 121.223 -0.312 0.000 2.270 252 L HA -0.075 4.251 4.340 -0.023 0.000 0.210 252 L C 1.907 178.531 176.870 -0.410 0.000 1.104 252 L CA 0.699 55.286 54.840 -0.420 0.000 0.804 252 L CB -0.494 41.166 42.059 -0.666 0.000 0.937 252 L HN 0.143 nan 8.230 nan 0.000 0.450 253 N N 0.005 118.556 118.700 -0.247 0.000 2.084 253 N HA -0.120 4.606 4.740 -0.023 0.000 0.190 253 N C -0.941 174.551 175.510 -0.030 0.000 1.030 253 N CA 1.369 54.436 53.050 0.028 0.000 0.849 253 N CB -0.615 37.961 38.487 0.149 0.000 1.012 253 N HN 0.040 nan 8.380 nan 0.000 0.423 254 P HA -0.126 nan 4.420 nan 0.000 0.213 254 P C 1.325 178.556 177.300 -0.116 0.000 1.170 254 P CA 1.215 64.189 63.100 -0.209 0.000 0.902 254 P CB 0.021 31.509 31.700 -0.354 0.000 0.789 255 I N -2.761 117.724 120.570 -0.141 0.000 2.151 255 I HA -0.285 3.872 4.170 -0.023 0.000 0.243 255 I C 2.087 178.044 176.117 -0.266 0.000 1.080 255 I CA 1.771 62.947 61.300 -0.207 0.000 1.339 255 I CB -0.542 37.289 38.000 -0.281 0.000 1.039 255 I HN -0.034 nan 8.210 nan 0.000 0.409 256 Y N -0.303 119.975 120.300 -0.036 0.000 2.510 256 Y HA 0.125 4.660 4.550 -0.024 0.000 0.273 256 Y C 2.122 178.070 175.900 0.079 0.000 1.119 256 Y CA 0.426 58.552 58.100 0.043 0.000 1.286 256 Y CB 0.194 38.722 38.460 0.112 0.000 1.061 256 Y HN -0.005 nan 8.280 nan 0.000 0.542 257 R N -1.817 118.798 120.500 0.191 0.000 2.517 257 R HA 0.281 4.607 4.340 -0.023 0.000 0.265 257 R C 1.084 177.438 176.300 0.089 0.000 0.921 257 R CA 0.609 56.805 56.100 0.159 0.000 1.054 257 R CB 1.045 31.470 30.300 0.207 0.000 1.340 257 R HN 0.202 nan 8.270 nan 0.000 0.551 258 G N 1.892 110.719 108.800 0.045 0.000 2.132 258 G HA2 -0.238 3.709 3.960 -0.023 0.000 0.234 258 G HA3 -0.238 3.709 3.960 -0.023 0.000 0.234 258 G C -0.425 174.496 174.900 0.035 0.000 0.989 258 G CA 0.505 45.621 45.100 0.027 0.000 0.676 258 G HN 0.364 nan 8.290 nan 0.000 0.522 259 D N -2.050 118.360 120.400 0.015 0.000 2.694 259 D HA 0.483 5.109 4.640 -0.023 0.000 0.260 259 D C -0.358 175.920 176.300 -0.036 0.000 1.250 259 D CA -0.619 53.413 54.000 0.054 0.000 0.763 259 D CB 0.476 41.363 40.800 0.145 0.000 1.311 259 D HN -0.032 nan 8.370 nan 0.000 0.420 260 Y N 0.369 120.731 120.300 0.103 0.000 2.299 260 Y HA 0.346 4.881 4.550 -0.024 0.000 0.335 260 Y C -1.380 174.550 175.900 0.051 0.000 1.287 260 Y CA -1.064 57.049 58.100 0.021 0.000 1.424 260 Y CB 0.009 38.429 38.460 -0.066 0.000 1.326 260 Y HN 0.109 nan 8.280 nan 0.000 0.567 261 P HA -0.034 nan 4.420 nan 0.000 0.269 261 P C 0.518 177.908 177.300 0.150 0.000 1.209 261 P CA 0.049 63.247 63.100 0.163 0.000 0.776 261 P CB 0.644 32.421 31.700 0.129 0.000 0.876 262 E N 2.049 122.327 120.200 0.129 0.000 2.049 262 E HA -0.194 4.142 4.350 -0.023 0.000 0.198 262 E C 1.361 178.027 176.600 0.111 0.000 1.007 262 E CA 1.376 57.840 56.400 0.108 0.000 0.809 262 E CB -0.328 29.427 29.700 0.092 0.000 0.749 262 E HN 0.363 nan 8.360 nan 0.000 0.450 263 L N 0.449 121.756 121.223 0.140 0.000 2.291 263 L HA -0.107 4.219 4.340 -0.023 0.000 0.214 263 L C 2.467 179.487 176.870 0.250 0.000 1.120 263 L CA 0.252 55.207 54.840 0.192 0.000 0.799 263 L CB -0.143 42.074 42.059 0.262 0.000 0.925 263 L HN 0.107 nan 8.230 nan 0.000 0.446 264 V N 0.070 120.099 119.914 0.192 0.000 2.379 264 V HA -0.237 3.869 4.120 -0.023 0.000 0.245 264 V C 2.418 178.528 176.094 0.028 0.000 1.044 264 V CA 1.341 63.742 62.300 0.168 0.000 1.036 264 V CB -0.268 31.639 31.823 0.139 0.000 0.664 264 V HN 0.330 nan 8.190 nan 0.000 0.453 265 L N -0.213 121.013 121.223 0.005 0.000 2.042 265 L HA -0.248 4.079 4.340 -0.023 0.000 0.210 265 L C 2.591 179.403 176.870 -0.095 0.000 1.076 265 L CA 1.874 56.667 54.840 -0.077 0.000 0.749 265 L CB -0.651 41.417 42.059 0.014 0.000 0.893 265 L HN 0.403 nan 8.230 nan 0.000 0.432 266 E N -0.718 119.474 120.200 -0.013 0.000 2.153 266 E HA -0.250 4.086 4.350 -0.023 0.000 0.194 266 E C 1.909 178.471 176.600 -0.063 0.000 0.988 266 E CA 1.366 57.748 56.400 -0.030 0.000 0.811 266 E CB -0.050 29.660 29.700 0.017 0.000 0.746 266 E HN 0.418 nan 8.360 nan 0.000 0.466 267 F N -0.042 119.796 119.950 -0.186 0.000 2.262 267 F HA 0.189 4.702 4.527 -0.023 0.000 0.292 267 F C 1.596 177.170 175.800 -0.376 0.000 1.081 267 F CA 1.194 59.051 58.000 -0.237 0.000 1.355 267 F CB 0.250 39.165 39.000 -0.140 0.000 1.069 267 F HN -0.112 nan 8.300 nan 0.000 0.506 268 A N -0.260 122.177 122.820 -0.639 0.000 2.571 268 A HA 0.289 4.595 4.320 -0.023 0.000 0.274 268 A C 1.872 178.895 177.584 -0.935 0.000 1.196 268 A CA -0.308 51.072 52.037 -1.095 0.000 0.957 268 A CB -0.567 17.465 19.000 -1.614 0.000 1.150 268 A HN 0.290 nan 8.150 nan 0.000 0.539 269 R N 0.226 120.343 120.500 -0.638 0.000 2.096 269 R HA -0.236 4.090 4.340 -0.023 0.000 0.240 269 R C 2.171 178.169 176.300 -0.502 0.000 1.139 269 R CA 2.246 58.070 56.100 -0.459 0.000 0.952 269 R CB -0.156 29.981 30.300 -0.272 0.000 0.854 269 R HN 0.596 nan 8.270 nan 0.000 0.436 270 E N -0.363 119.425 120.200 -0.687 0.000 2.265 270 E HA -0.190 4.146 4.350 -0.023 0.000 0.196 270 E C 1.487 177.717 176.600 -0.617 0.000 0.996 270 E CA 1.464 57.489 56.400 -0.624 0.000 0.832 270 E CB -0.544 28.719 29.700 -0.729 0.000 0.756 270 E HN 0.568 nan 8.360 nan 0.000 0.491 271 Y N -0.656 119.278 120.300 -0.611 0.000 2.510 271 Y HA 0.363 4.900 4.550 -0.022 0.000 0.273 271 Y C 1.165 176.873 175.900 -0.321 0.000 1.119 271 Y CA -0.656 57.044 58.100 -0.668 0.000 1.286 271 Y CB -0.119 37.828 38.460 -0.855 0.000 1.061 271 Y HN 0.102 nan 8.280 nan 0.000 0.542 272 L N 1.825 122.898 121.223 -0.250 0.000 2.453 272 L HA 0.240 4.567 4.340 -0.023 0.000 0.261 272 L C -1.988 174.844 176.870 -0.062 0.000 1.179 272 L CA -2.041 52.680 54.840 -0.198 0.000 0.813 272 L CB 0.129 41.912 42.059 -0.459 0.000 1.110 272 L HN -0.110 nan 8.230 nan 0.000 0.466 273 P HA -0.019 nan 4.420 nan 0.000 0.269 273 P C 0.187 177.524 177.300 0.062 0.000 1.215 273 P CA -0.187 62.926 63.100 0.021 0.000 0.780 273 P CB 0.630 32.338 31.700 0.013 0.000 0.898 274 E N 2.593 122.818 120.200 0.042 0.000 2.065 274 E HA -0.250 4.086 4.350 -0.023 0.000 0.201 274 E C 0.131 176.738 176.600 0.011 0.000 1.016 274 E CA 2.027 58.445 56.400 0.029 0.000 0.818 274 E CB -0.781 28.924 29.700 0.008 0.000 0.749 274 E HN 0.485 nan 8.360 nan 0.000 0.453 275 N N -0.191 118.499 118.700 -0.017 0.000 2.546 275 N HA 0.106 4.833 4.740 -0.023 0.000 0.286 275 N C -0.026 175.407 175.510 -0.128 0.000 1.259 275 N CA 0.138 53.132 53.050 -0.093 0.000 0.939 275 N CB 0.144 38.601 38.487 -0.051 0.000 1.243 275 N HN 0.308 nan 8.380 nan 0.000 0.511 276 Y N 0.141 120.388 120.300 -0.087 0.000 2.207 276 Y HA -0.100 4.436 4.550 -0.022 0.000 0.287 276 Y C 1.961 177.898 175.900 0.062 0.000 1.156 276 Y CA 1.017 59.008 58.100 -0.182 0.000 1.182 276 Y CB -0.138 38.048 38.460 -0.457 0.000 0.979 276 Y HN -0.047 nan 8.280 nan 0.000 0.521 277 K N 0.458 120.317 120.400 -0.901 0.000 2.360 277 K HA -0.159 4.147 4.320 -0.023 0.000 0.201 277 K C 0.947 177.456 176.600 -0.151 0.000 1.046 277 K CA 1.346 57.329 56.287 -0.506 0.000 0.945 277 K CB -0.179 31.944 32.500 -0.628 0.000 0.750 277 K HN 0.394 nan 8.250 nan 0.000 0.464 278 D N 1.072 121.409 120.400 -0.105 0.000 2.263 278 D HA -0.145 4.481 4.640 -0.023 0.000 0.208 278 D C 0.913 177.237 176.300 0.040 0.000 0.971 278 D CA 0.992 54.978 54.000 -0.023 0.000 0.867 278 D CB -0.056 40.737 40.800 -0.012 0.000 0.929 278 D HN 0.255 nan 8.370 nan 0.000 0.492 279 D N -0.432 120.041 120.400 0.122 0.000 2.348 279 D HA 0.002 4.628 4.640 -0.023 0.000 0.211 279 D C 1.950 178.303 176.300 0.089 0.000 0.998 279 D CA 0.075 54.156 54.000 0.134 0.000 0.873 279 D CB 0.112 41.050 40.800 0.231 0.000 0.925 279 D HN 0.141 nan 8.370 nan 0.000 0.524 280 M N 0.715 120.372 119.600 0.094 0.000 2.159 280 M HA -0.111 4.355 4.480 -0.023 0.000 0.263 280 M C 2.342 178.654 176.300 0.020 0.000 1.063 280 M CA 0.889 56.222 55.300 0.055 0.000 1.110 280 M CB -0.954 31.679 32.600 0.055 0.000 1.374 280 M HN 0.015 nan 8.290 nan 0.000 0.411 281 S N 0.169 115.879 115.700 0.016 0.000 2.402 281 S HA -0.152 4.304 4.470 -0.023 0.000 0.229 281 S C 1.675 176.277 174.600 0.003 0.000 1.021 281 S CA 1.373 59.578 58.200 0.008 0.000 0.974 281 S CB -0.258 62.946 63.200 0.007 0.000 0.800 281 S HN 0.545 nan 8.310 nan 0.000 0.484 282 E N 0.705 120.908 120.200 0.005 0.000 2.106 282 E HA 0.038 4.374 4.350 -0.023 0.000 0.192 282 E C 1.932 178.528 176.600 -0.007 0.000 0.984 282 E CA 1.291 57.690 56.400 -0.002 0.000 0.806 282 E CB -0.281 29.419 29.700 0.001 0.000 0.750 282 E HN 0.599 nan 8.360 nan 0.000 0.458 283 I N 1.295 121.863 120.570 -0.003 0.000 2.493 283 I HA -0.252 3.904 4.170 -0.023 0.000 0.254 283 I C 1.637 177.753 176.117 -0.003 0.000 1.160 283 I CA 1.034 62.337 61.300 0.005 0.000 1.445 283 I CB -0.101 37.890 38.000 -0.015 0.000 1.086 283 I HN 0.086 nan 8.210 nan 0.000 0.433 284 Q N 0.713 120.501 119.800 -0.021 0.000 2.431 284 Q HA -0.067 4.260 4.340 -0.023 0.000 0.210 284 Q C 0.352 176.323 176.000 -0.048 0.000 0.958 284 Q CA -0.069 55.707 55.803 -0.044 0.000 0.957 284 Q CB -0.261 28.464 28.738 -0.023 0.000 1.007 284 Q HN 0.276 nan 8.270 nan 0.000 0.511 285 E N 2.765 122.942 120.200 -0.039 0.000 2.820 285 E HA -0.144 4.193 4.350 -0.023 0.000 0.251 285 E C -0.385 176.176 176.600 -0.065 0.000 0.944 285 E CA 0.345 56.714 56.400 -0.052 0.000 0.955 285 E CB 0.320 29.974 29.700 -0.076 0.000 0.904 285 E HN -0.003 nan 8.360 nan 0.000 0.513 286 K N 5.331 125.702 120.400 -0.049 0.000 2.472 286 K HA 0.029 4.335 4.320 -0.023 0.000 0.280 286 K C 0.130 176.699 176.600 -0.052 0.000 1.028 286 K CA -0.028 56.233 56.287 -0.042 0.000 1.045 286 K CB 0.023 32.524 32.500 0.002 0.000 0.902 286 K HN 0.607 nan 8.250 nan 0.000 0.478 287 I N 0.493 121.025 120.570 -0.063 0.000 2.822 287 I HA 0.285 4.441 4.170 -0.023 0.000 0.312 287 I C -0.040 176.072 176.117 -0.009 0.000 1.011 287 I CA -0.813 60.444 61.300 -0.072 0.000 1.105 287 I CB 1.753 39.703 38.000 -0.083 0.000 1.291 287 I HN 0.540 nan 8.210 nan 0.000 0.474 288 D N 2.146 122.525 120.400 -0.035 0.000 2.338 288 D HA 0.168 4.794 4.640 -0.023 0.000 0.208 288 D C -0.205 176.252 176.300 0.262 0.000 0.997 288 D CA 1.217 55.288 54.000 0.120 0.000 0.880 288 D CB 0.599 41.510 40.800 0.185 0.000 0.980 288 D HN 0.533 nan 8.370 nan 0.000 0.509 289 F N -1.149 118.890 119.950 0.149 0.000 2.693 289 F HA 0.551 5.064 4.527 -0.024 0.000 0.309 289 F C -1.595 174.320 175.800 0.193 0.000 1.129 289 F CA -1.387 56.738 58.000 0.208 0.000 0.948 289 F CB 1.016 40.217 39.000 0.335 0.000 1.315 289 F HN -0.402 nan 8.300 nan 0.000 0.447 290 V N 1.627 121.819 119.914 0.463 0.000 2.459 290 V HA 0.799 4.905 4.120 -0.023 0.000 0.295 290 V C 0.185 176.560 176.094 0.467 0.000 1.029 290 V CA -0.414 62.093 62.300 0.345 0.000 0.874 290 V CB 1.538 33.545 31.823 0.307 0.000 0.985 290 V HN 1.175 nan 8.190 nan 0.000 0.438 291 G N 4.896 113.889 108.800 0.321 0.000 2.368 291 G HA2 0.664 4.610 3.960 -0.023 0.000 0.320 291 G HA3 0.664 4.610 3.960 -0.023 0.000 0.320 291 G C -0.973 174.054 174.900 0.210 0.000 1.158 291 G CA -0.480 44.797 45.100 0.295 0.000 0.912 291 G HN 0.569 nan 8.290 nan 0.000 0.456 292 L N 2.722 124.099 121.223 0.257 0.000 2.313 292 L HA 0.389 4.716 4.340 -0.023 0.000 0.283 292 L C -0.659 176.356 176.870 0.241 0.000 1.013 292 L CA -1.161 53.852 54.840 0.288 0.000 0.816 292 L CB 1.793 44.036 42.059 0.306 0.000 1.236 292 L HN 0.379 nan 8.230 nan 0.000 0.419 293 N N 2.287 121.126 118.700 0.232 0.000 2.487 293 N HA 0.467 5.193 4.740 -0.023 0.000 0.292 293 N C -1.273 174.407 175.510 0.283 0.000 1.108 293 N CA -0.251 52.917 53.050 0.198 0.000 0.956 293 N CB 1.759 40.367 38.487 0.202 0.000 1.176 293 N HN 0.418 nan 8.380 nan 0.000 0.484 294 Y N 0.847 121.156 120.300 0.015 0.000 2.479 294 Y HA 0.349 4.886 4.550 -0.022 0.000 0.338 294 Y C -1.009 174.823 175.900 -0.113 0.000 1.055 294 Y CA -0.549 57.601 58.100 0.084 0.000 1.023 294 Y CB 0.895 39.457 38.460 0.169 0.000 1.287 294 Y HN 0.587 nan 8.280 nan 0.000 0.447 295 Y N 1.591 121.501 120.300 -0.651 0.000 2.550 295 Y HA 0.317 4.845 4.550 -0.036 0.000 0.275 295 Y C 0.354 176.075 175.900 -0.298 0.000 1.148 295 Y CA 0.489 58.453 58.100 -0.226 0.000 1.200 295 Y CB 1.059 39.498 38.460 -0.036 0.000 1.299 295 Y HN 0.532 nan 8.280 nan 0.000 0.509 296 S N -0.708 114.628 115.700 -0.606 0.000 2.570 296 S HA 0.757 5.213 4.470 -0.023 0.000 0.270 296 S C -0.461 173.927 174.600 -0.353 0.000 1.149 296 S CA -0.536 57.498 58.200 -0.276 0.000 0.837 296 S CB 1.613 64.696 63.200 -0.196 0.000 1.124 296 S HN 0.261 nan 8.310 nan 0.000 0.465 297 G N 0.523 109.173 108.800 -0.251 0.000 2.410 297 G HA2 0.684 4.630 3.960 -0.023 0.000 0.330 297 G HA3 0.684 4.630 3.960 -0.023 0.000 0.330 297 G C -1.175 173.313 174.900 -0.686 0.000 1.142 297 G CA -0.573 44.387 45.100 -0.233 0.000 0.902 297 G HN 0.724 nan 8.290 nan 0.000 0.491 298 H N 0.682 119.648 119.070 -0.173 0.000 2.759 298 H HA 0.284 4.825 4.556 -0.025 0.000 0.354 298 H C -1.138 174.098 175.328 -0.153 0.000 1.074 298 H CA -0.594 55.392 56.048 -0.103 0.000 1.226 298 H CB 2.486 32.189 29.762 -0.099 0.000 1.648 298 H HN 0.403 nan 8.280 nan 0.000 0.529 299 L N 3.114 124.340 121.223 0.006 0.000 2.292 299 L HA 0.399 4.725 4.340 -0.023 0.000 0.284 299 L C -0.776 176.051 176.870 -0.071 0.000 1.065 299 L CA -0.278 54.535 54.840 -0.045 0.000 0.806 299 L CB 0.877 42.930 42.059 -0.011 0.000 1.175 299 L HN 0.363 nan 8.230 nan 0.000 0.431 300 V N 5.168 125.022 119.914 -0.101 0.000 2.735 300 V HA 0.629 4.735 4.120 -0.023 0.000 0.310 300 V C -0.780 175.282 176.094 -0.054 0.000 1.061 300 V CA -0.721 61.493 62.300 -0.144 0.000 0.913 300 V CB 2.281 33.955 31.823 -0.250 0.000 1.005 300 V HN 0.888 nan 8.190 nan 0.000 0.428 301 K N 3.451 123.840 120.400 -0.019 0.000 2.469 301 K HA 0.575 4.881 4.320 -0.023 0.000 0.254 301 K C -0.919 175.722 176.600 0.068 0.000 0.939 301 K CA -0.726 55.586 56.287 0.042 0.000 0.812 301 K CB 2.130 34.665 32.500 0.058 0.000 1.301 301 K HN 0.413 nan 8.250 nan 0.000 0.433 302 F N 2.817 122.748 119.950 -0.031 0.000 2.602 302 F HA 0.084 4.598 4.527 -0.023 0.000 0.385 302 F C -0.369 175.420 175.800 -0.020 0.000 1.063 302 F CA 0.830 58.809 58.000 -0.036 0.000 1.233 302 F CB 0.600 39.575 39.000 -0.041 0.000 1.067 302 F HN 0.702 nan 8.300 nan 0.000 0.564 303 D N 8.859 128.948 120.400 -0.518 0.000 2.602 303 D HA 0.246 4.872 4.640 -0.023 0.000 0.245 303 D C -2.148 173.864 176.300 -0.481 0.000 1.325 303 D CA -2.140 51.690 54.000 -0.284 0.000 0.952 303 D CB 2.028 42.755 40.800 -0.122 0.000 1.317 303 D HN 0.210 nan 8.370 nan 0.000 0.577 304 P HA -0.014 nan 4.420 nan 0.000 0.223 304 P C 0.267 177.493 177.300 -0.124 0.000 1.151 304 P CA 0.615 63.593 63.100 -0.204 0.000 0.787 304 P CB 0.595 32.339 31.700 0.073 0.000 0.788 305 D N -0.524 119.823 120.400 -0.088 0.000 2.340 305 D HA 0.194 4.820 4.640 -0.023 0.000 0.220 305 D C 1.074 177.339 176.300 -0.059 0.000 1.039 305 D CA 0.226 54.196 54.000 -0.050 0.000 0.866 305 D CB 0.031 40.818 40.800 -0.022 0.000 0.913 305 D HN 0.183 nan 8.370 nan 0.000 0.523 310 V N 1.052 120.820 119.914 -0.244 0.000 2.808 310 V HA 0.548 4.654 4.120 -0.023 0.000 0.308 310 V C -0.402 175.704 176.094 0.019 0.000 1.099 310 V CA -0.843 61.388 62.300 -0.116 0.000 0.920 310 V CB 2.264 34.077 31.823 -0.017 0.000 1.014 310 V HN 0.410 nan 8.190 nan 0.000 0.425 311 S N 3.297 119.023 115.700 0.043 0.000 2.536 311 S HA 0.839 5.295 4.470 -0.023 0.000 0.298 311 S C -0.892 173.857 174.600 0.248 0.000 1.083 311 S CA -0.633 57.666 58.200 0.165 0.000 0.995 311 S CB 1.577 64.828 63.200 0.086 0.000 1.058 311 S HN 0.282 nan 8.310 nan 0.000 0.488 312 F N 1.129 121.094 119.950 0.025 0.000 2.418 312 F HA 0.472 4.985 4.527 -0.024 0.000 0.341 312 F C 0.243 176.083 175.800 0.067 0.000 1.120 312 F CA -1.112 56.927 58.000 0.065 0.000 1.232 312 F CB 0.861 39.909 39.000 0.080 0.000 1.175 312 F HN 0.346 nan 8.300 nan 0.000 0.569 313 V N 2.895 122.934 119.914 0.208 0.000 2.407 313 V HA 0.185 4.291 4.120 -0.023 0.000 0.291 313 V C -0.014 176.169 176.094 0.149 0.000 1.018 313 V CA -1.148 61.239 62.300 0.144 0.000 0.842 313 V CB 1.286 33.159 31.823 0.084 0.000 0.996 313 V HN 0.636 nan 8.190 nan 0.000 0.426 314 E N 4.132 124.421 120.200 0.147 0.000 2.465 314 E HA 0.157 4.493 4.350 -0.023 0.000 0.260 314 E C -0.150 176.512 176.600 0.105 0.000 0.980 314 E CA 0.139 56.623 56.400 0.140 0.000 0.927 314 E CB 0.867 30.640 29.700 0.123 0.000 0.934 314 E HN 0.485 nan 8.360 nan 0.000 0.459 315 R N 1.974 122.535 120.500 0.101 0.000 2.668 315 R HA 0.174 4.500 4.340 -0.023 0.000 0.279 315 R C -0.621 175.725 176.300 0.078 0.000 0.976 315 R CA -0.816 55.331 56.100 0.077 0.000 0.978 315 R CB 0.868 31.206 30.300 0.064 0.000 1.133 315 R HN 0.368 nan 8.270 nan 0.000 0.484 316 D N 2.402 122.842 120.400 0.066 0.000 2.671 316 D HA 0.117 4.743 4.640 -0.023 0.000 0.228 316 D C -0.554 175.787 176.300 0.068 0.000 1.102 316 D CA 0.415 54.454 54.000 0.064 0.000 1.044 316 D CB 0.096 40.928 40.800 0.053 0.000 1.113 316 D HN -0.047 nan 8.370 nan 0.000 0.480 317 L N 1.268 122.541 121.223 0.082 0.000 2.350 317 L HA 0.500 4.826 4.340 -0.023 0.000 0.260 317 L C -2.206 174.731 176.870 0.111 0.000 1.015 317 L CA -2.463 52.432 54.840 0.091 0.000 0.821 317 L CB 1.639 43.755 42.059 0.094 0.000 1.370 317 L HN -0.090 nan 8.230 nan 0.000 0.416 318 P HA 0.298 nan 4.420 nan 0.000 0.268 318 P C -1.291 176.120 177.300 0.185 0.000 1.205 318 P CA -0.088 63.103 63.100 0.151 0.000 0.771 318 P CB 0.541 32.339 31.700 0.162 0.000 0.858 319 K N 0.325 120.835 120.400 0.183 0.000 2.395 319 K HA 0.527 4.833 4.320 -0.023 0.000 0.247 319 K C 0.270 176.941 176.600 0.118 0.000 0.973 319 K CA -0.742 55.642 56.287 0.162 0.000 0.828 319 K CB 1.513 34.082 32.500 0.115 0.000 1.272 319 K HN 0.442 nan 8.250 nan 0.000 0.439 320 T N -1.876 112.653 114.554 -0.041 0.000 2.771 320 T HA 0.289 4.626 4.350 -0.023 0.000 0.290 320 T C 1.271 175.749 174.700 -0.371 0.000 1.005 320 T CA -0.169 61.665 62.100 -0.443 0.000 0.944 320 T CB 0.993 69.430 68.868 -0.719 0.000 1.147 320 T HN 0.531 nan 8.240 nan 0.000 0.534 321 A N 0.197 122.706 122.820 -0.518 0.000 2.125 321 A HA 0.018 4.324 4.320 -0.023 0.000 0.219 321 A C 2.168 179.518 177.584 -0.389 0.000 1.156 321 A CA 0.966 52.801 52.037 -0.338 0.000 0.671 321 A CB -0.903 17.917 19.000 -0.299 0.000 0.794 321 A HN 0.749 nan 8.150 nan 0.000 0.459 322 M N -1.638 117.587 119.600 -0.625 0.000 2.558 322 M HA 0.128 4.595 4.480 -0.023 0.000 0.255 322 M C 1.579 177.605 176.300 -0.456 0.000 1.113 322 M CA 0.869 55.707 55.300 -0.771 0.000 1.097 322 M CB -1.248 30.190 32.600 -1.937 0.000 1.426 322 M HN 0.776 nan 8.290 nan 0.000 0.488 323 G N -0.099 108.558 108.800 -0.239 0.000 2.148 323 G HA2 -0.195 3.751 3.960 -0.023 0.000 0.254 323 G HA3 -0.195 3.751 3.960 -0.023 0.000 0.254 323 G C -0.513 174.516 174.900 0.215 0.000 0.981 323 G CA -0.185 44.920 45.100 0.008 0.000 0.670 323 G HN 0.427 nan 8.290 nan 0.000 0.528 324 W N 1.410 122.745 121.300 0.059 0.000 2.287 324 W HA 0.611 5.264 4.660 -0.011 0.000 0.313 324 W C 0.629 177.203 176.519 0.092 0.000 1.267 324 W CA -1.620 55.781 57.345 0.094 0.000 1.201 324 W CB 0.150 29.680 29.460 0.116 0.000 1.196 324 W HN 0.230 nan 8.180 nan 0.000 0.536 325 E N 2.001 122.372 120.200 0.285 0.000 2.373 325 E HA 0.187 4.523 4.350 -0.023 0.000 0.267 325 E C -0.289 176.462 176.600 0.253 0.000 1.032 325 E CA -0.173 56.348 56.400 0.202 0.000 0.889 325 E CB 0.867 30.632 29.700 0.109 0.000 0.984 325 E HN 0.222 nan 8.360 nan 0.000 0.425 326 I N 3.379 124.118 120.570 0.282 0.000 2.297 326 I HA 0.123 4.279 4.170 -0.023 0.000 0.291 326 I C -0.748 175.513 176.117 0.239 0.000 1.033 326 I CA -0.401 61.117 61.300 0.362 0.000 1.253 326 I CB 0.751 39.002 38.000 0.419 0.000 1.396 326 I HN 0.187 nan 8.210 nan 0.000 0.476 327 V N 8.714 128.785 119.914 0.262 0.000 2.465 327 V HA 0.184 4.290 4.120 -0.023 0.000 0.263 327 V C -1.848 174.346 176.094 0.166 0.000 0.981 327 V CA -0.893 61.532 62.300 0.208 0.000 0.838 327 V CB 1.165 33.152 31.823 0.273 0.000 1.068 327 V HN 0.533 nan 8.190 nan 0.000 0.458 328 P HA -0.156 nan 4.420 nan 0.000 0.217 328 P C 1.665 178.848 177.300 -0.195 0.000 1.150 328 P CA 1.111 63.908 63.100 -0.506 0.000 0.832 328 P CB 0.286 31.674 31.700 -0.521 0.000 0.787 329 E N 0.057 120.206 120.200 -0.086 0.000 2.331 329 E HA -0.145 4.191 4.350 -0.023 0.000 0.199 329 E C 2.064 178.564 176.600 -0.167 0.000 1.008 329 E CA 1.670 58.031 56.400 -0.065 0.000 0.843 329 E CB -1.624 28.061 29.700 -0.024 0.000 0.761 329 E HN 0.212 nan 8.360 nan 0.000 0.507 330 G N 2.100 110.780 108.800 -0.200 0.000 2.440 330 G HA2 -0.267 3.679 3.960 -0.023 0.000 0.218 330 G HA3 -0.267 3.679 3.960 -0.023 0.000 0.218 330 G C 1.634 176.125 174.900 -0.681 0.000 1.154 330 G CA 0.922 45.762 45.100 -0.433 0.000 0.767 330 G HN 0.374 nan 8.290 nan 0.000 0.552 331 I N -0.932 119.184 120.570 -0.758 0.000 2.394 331 I HA -0.076 4.081 4.170 -0.023 0.000 0.251 331 I C 2.389 178.427 176.117 -0.132 0.000 1.136 331 I CA 1.006 61.979 61.300 -0.546 0.000 1.425 331 I CB -0.029 37.921 38.000 -0.083 0.000 1.079 331 I HN 0.351 nan 8.210 nan 0.000 0.425 332 Y N 0.120 120.322 120.300 -0.163 0.000 2.145 332 Y HA -0.326 4.209 4.550 -0.024 0.000 0.286 332 Y C 2.234 178.076 175.900 -0.097 0.000 1.145 332 Y CA 2.045 60.089 58.100 -0.092 0.000 1.148 332 Y CB -0.738 37.680 38.460 -0.070 0.000 0.981 332 Y HN 0.362 nan 8.280 nan 0.000 0.507 333 W N 0.639 121.720 121.300 -0.365 0.000 2.335 333 W HA -0.265 4.380 4.660 -0.025 0.000 0.311 333 W C 2.135 178.490 176.519 -0.273 0.000 1.213 333 W CA 2.249 59.338 57.345 -0.426 0.000 1.274 333 W CB -0.546 28.543 29.460 -0.619 0.000 1.148 333 W HN 0.232 nan 8.180 nan 0.000 0.498 334 I N 0.387 120.976 120.570 0.033 0.000 2.394 334 I HA -0.236 3.920 4.170 -0.023 0.000 0.251 334 I C 2.266 178.331 176.117 -0.087 0.000 1.136 334 I CA 1.577 62.929 61.300 0.086 0.000 1.425 334 I CB -0.611 37.592 38.000 0.338 0.000 1.079 334 I HN 0.031 nan 8.210 nan 0.000 0.425 335 L N -0.140 120.993 121.223 -0.151 0.000 2.027 335 L HA -0.193 4.133 4.340 -0.023 0.000 0.206 335 L C 2.556 179.256 176.870 -0.282 0.000 1.074 335 L CA 1.071 55.818 54.840 -0.155 0.000 0.745 335 L CB -0.737 41.267 42.059 -0.093 0.000 0.898 335 L HN 0.095 nan 8.230 nan 0.000 0.433 336 K N 0.212 120.327 120.400 -0.475 0.000 2.002 336 K HA -0.211 4.095 4.320 -0.023 0.000 0.209 336 K C 2.082 178.418 176.600 -0.439 0.000 1.048 336 K CA 1.287 57.273 56.287 -0.502 0.000 0.930 336 K CB -0.362 31.716 32.500 -0.704 0.000 0.714 336 K HN 0.005 nan 8.250 nan 0.000 0.438 337 K N 1.328 121.374 120.400 -0.590 0.000 2.032 337 K HA -0.105 4.201 4.320 -0.023 0.000 0.209 337 K C 2.043 178.528 176.600 -0.192 0.000 1.048 337 K CA 1.032 57.015 56.287 -0.507 0.000 0.927 337 K CB -0.774 31.184 32.500 -0.903 0.000 0.712 337 K HN -0.017 nan 8.250 nan 0.000 0.441 338 V N 0.732 120.526 119.914 -0.200 0.000 2.343 338 V HA -0.258 3.848 4.120 -0.023 0.000 0.247 338 V C 2.316 178.279 176.094 -0.219 0.000 1.051 338 V CA 2.294 64.377 62.300 -0.363 0.000 1.036 338 V CB -0.329 31.167 31.823 -0.546 0.000 0.654 338 V HN 0.466 nan 8.190 nan 0.000 0.451 339 K N -0.041 120.241 120.400 -0.198 0.000 2.026 339 K HA -0.259 4.047 4.320 -0.023 0.000 0.208 339 K C 2.229 178.725 176.600 -0.174 0.000 1.048 339 K CA 2.113 58.301 56.287 -0.165 0.000 0.929 339 K CB -0.402 32.007 32.500 -0.153 0.000 0.713 339 K HN 0.691 nan 8.250 nan 0.000 0.439 340 E N 0.549 120.633 120.200 -0.193 0.000 2.058 340 E HA -0.252 4.084 4.350 -0.023 0.000 0.194 340 E C 1.613 178.085 176.600 -0.213 0.000 0.997 340 E CA 1.666 57.954 56.400 -0.185 0.000 0.801 340 E CB 0.035 29.618 29.700 -0.195 0.000 0.746 340 E HN 0.441 nan 8.360 nan 0.000 0.450 341 E N -1.305 118.742 120.200 -0.255 0.000 2.076 341 E HA -0.116 4.220 4.350 -0.023 0.000 0.190 341 E C 1.147 177.324 176.600 -0.706 0.000 0.979 341 E CA 0.984 57.103 56.400 -0.468 0.000 0.807 341 E CB 0.160 29.592 29.700 -0.448 0.000 0.761 341 E HN 0.409 nan 8.360 nan 0.000 0.454 342 Y N -0.828 119.369 120.300 -0.171 0.000 2.499 342 Y HA 0.188 4.724 4.550 -0.023 0.000 0.253 342 Y C 0.172 175.793 175.900 -0.466 0.000 1.105 342 Y CA -0.563 57.329 58.100 -0.347 0.000 1.240 342 Y CB 0.346 38.596 38.460 -0.349 0.000 1.289 342 Y HN -0.102 nan 8.280 nan 0.000 0.534 343 N N 1.734 120.320 118.700 -0.190 0.000 2.689 343 N HA -0.142 4.585 4.740 -0.023 0.000 0.263 343 N C -2.836 172.579 175.510 -0.158 0.000 0.987 343 N CA 0.099 53.052 53.050 -0.162 0.000 0.782 343 N CB -0.305 38.097 38.487 -0.142 0.000 0.903 343 N HN 0.148 nan 8.380 nan 0.000 0.547 344 P HA 0.116 nan 4.420 nan 0.000 0.271 344 P C -1.806 175.529 177.300 0.059 0.000 1.218 344 P CA -1.073 62.041 63.100 0.025 0.000 0.780 344 P CB 0.583 32.358 31.700 0.125 0.000 0.901 345 P HA -0.028 nan 4.420 nan 0.000 0.221 345 P C 0.082 177.438 177.300 0.093 0.000 1.150 345 P CA 1.384 64.539 63.100 0.092 0.000 0.800 345 P CB 0.667 32.440 31.700 0.121 0.000 0.787 346 E N -1.214 119.074 120.200 0.147 0.000 2.366 346 E HA 0.498 4.834 4.350 -0.023 0.000 0.278 346 E C -1.452 175.258 176.600 0.182 0.000 0.923 346 E CA -0.882 55.596 56.400 0.130 0.000 0.761 346 E CB 3.038 32.863 29.700 0.208 0.000 1.231 346 E HN -0.315 nan 8.360 nan 0.000 0.443 347 V N 2.118 122.055 119.914 0.040 0.000 2.925 347 V HA 0.481 4.587 4.120 -0.023 0.000 0.311 347 V C -1.503 174.540 176.094 -0.085 0.000 1.104 347 V CA -0.855 61.510 62.300 0.109 0.000 0.954 347 V CB 1.540 33.407 31.823 0.074 0.000 1.022 347 V HN 0.595 nan 8.190 nan 0.000 0.427 348 Y N 2.505 122.890 120.300 0.143 0.000 2.462 348 Y HA 0.577 5.113 4.550 -0.024 0.000 0.346 348 Y C -0.035 175.957 175.900 0.154 0.000 0.976 348 Y CA -1.053 57.104 58.100 0.095 0.000 1.044 348 Y CB 1.935 40.404 38.460 0.015 0.000 1.230 348 Y HN 0.353 nan 8.280 nan 0.000 0.455 349 I N 3.074 123.847 120.570 0.338 0.000 2.347 349 I HA 0.050 4.206 4.170 -0.023 0.000 0.294 349 I C 1.068 177.332 176.117 0.245 0.000 1.090 349 I CA 0.183 61.650 61.300 0.278 0.000 1.314 349 I CB 0.441 38.627 38.000 0.311 0.000 1.423 349 I HN 0.814 nan 8.210 nan 0.000 0.503 350 T N 2.426 117.069 114.554 0.148 0.000 3.065 350 T HA 0.249 4.585 4.350 -0.023 0.000 0.252 350 T C 0.514 175.225 174.700 0.019 0.000 1.099 350 T CA 0.056 62.136 62.100 -0.032 0.000 1.063 350 T CB 0.345 69.147 68.868 -0.111 0.000 0.948 350 T HN 0.561 nan 8.240 nan 0.000 0.506 351 E N 0.965 121.204 120.200 0.064 0.000 2.321 351 E HA 0.450 4.787 4.350 -0.023 0.000 0.281 351 E C -1.459 175.063 176.600 -0.130 0.000 0.910 351 E CA -0.741 55.706 56.400 0.080 0.000 0.770 351 E CB 1.909 31.705 29.700 0.160 0.000 1.225 351 E HN 0.224 nan 8.360 nan 0.000 0.417 352 N N 1.812 120.419 118.700 -0.154 0.000 2.431 352 N HA 0.603 5.329 4.740 -0.023 0.000 0.275 352 N C -1.215 174.333 175.510 0.064 0.000 1.091 352 N CA -0.251 52.655 53.050 -0.240 0.000 0.922 352 N CB 2.224 40.708 38.487 -0.005 0.000 1.666 352 N HN 0.660 nan 8.380 nan 0.000 0.484 353 G N 0.713 109.605 108.800 0.154 0.000 2.340 353 G HA2 0.704 4.650 3.960 -0.023 0.000 0.299 353 G HA3 0.704 4.650 3.960 -0.023 0.000 0.299 353 G C -2.142 172.843 174.900 0.142 0.000 1.291 353 G CA -0.023 45.285 45.100 0.347 0.000 0.841 353 G HN 0.760 nan 8.290 nan 0.000 0.500 354 A N -1.451 121.379 122.820 0.017 0.000 2.589 354 A HA 0.965 5.271 4.320 -0.023 0.000 0.296 354 A C -0.387 176.705 177.584 -0.820 0.000 1.062 354 A CA 0.312 52.029 52.037 -0.534 0.000 0.686 354 A CB 1.314 19.670 19.000 -1.073 0.000 1.282 354 A HN 2.437 nan 8.150 nan 0.000 0.404 355 A N 1.279 123.279 122.820 -1.366 0.000 2.276 355 A HA 0.825 5.131 4.320 -0.023 0.000 0.316 355 A C -1.014 176.005 177.584 -0.943 0.000 1.229 355 A CA -0.112 51.178 52.037 -1.245 0.000 0.851 355 A CB -0.155 17.990 19.000 -1.425 0.000 1.165 355 A HN 0.789 nan 8.150 nan 0.000 0.513 356 F N 0.105 119.870 119.950 -0.309 0.000 2.620 356 F HA 0.329 4.828 4.527 -0.047 0.000 0.320 356 F C -0.028 175.704 175.800 -0.112 0.000 1.069 356 F CA -0.791 57.105 58.000 -0.174 0.000 0.953 356 F CB 1.855 40.789 39.000 -0.110 0.000 1.322 356 F HN 0.508 nan 8.300 nan 0.000 0.479 357 D N 2.056 122.551 120.400 0.158 0.000 2.551 357 D HA 0.053 4.679 4.640 -0.023 0.000 0.223 357 D C -0.603 175.759 176.300 0.103 0.000 1.144 357 D CA 0.149 54.202 54.000 0.088 0.000 1.025 357 D CB -0.127 40.713 40.800 0.066 0.000 1.085 357 D HN 0.346 nan 8.370 nan 0.000 0.506 358 D N 0.855 121.330 120.400 0.125 0.000 2.423 358 D HA 0.030 4.656 4.640 -0.023 0.000 0.238 358 D C 0.216 176.568 176.300 0.087 0.000 1.142 358 D CA 0.137 54.210 54.000 0.122 0.000 0.884 358 D CB 2.132 43.057 40.800 0.210 0.000 1.199 358 D HN 0.040 nan 8.370 nan 0.000 0.438 359 V N 1.831 121.742 119.914 -0.005 0.000 2.588 359 V HA 0.279 4.385 4.120 -0.023 0.000 0.304 359 V C -0.692 175.287 176.094 -0.193 0.000 1.042 359 V CA -0.682 61.583 62.300 -0.059 0.000 0.877 359 V CB 1.936 33.746 31.823 -0.021 0.000 0.996 359 V HN 0.247 nan 8.190 nan 0.000 0.425 360 V N 7.326 127.067 119.914 -0.288 0.000 2.427 360 V HA 0.410 4.516 4.120 -0.023 0.000 0.268 360 V C 0.719 176.707 176.094 -0.177 0.000 1.046 360 V CA 0.162 62.259 62.300 -0.338 0.000 0.970 360 V CB 0.955 32.522 31.823 -0.426 0.000 1.001 360 V HN 1.081 nan 8.190 nan 0.000 0.476 361 S N 2.968 118.575 115.700 -0.155 0.000 2.669 361 S HA 0.281 4.737 4.470 -0.023 0.000 0.270 361 S C 1.105 175.672 174.600 -0.055 0.000 1.225 361 S CA -0.443 57.721 58.200 -0.062 0.000 0.991 361 S CB 1.364 64.582 63.200 0.030 0.000 0.987 361 S HN 0.824 nan 8.310 nan 0.000 0.552 362 E N 0.972 121.160 120.200 -0.021 0.000 2.160 362 E HA -0.277 4.059 4.350 -0.023 0.000 0.195 362 E C 1.037 177.626 176.600 -0.019 0.000 0.991 362 E CA 1.767 58.155 56.400 -0.020 0.000 0.810 362 E CB -0.386 29.309 29.700 -0.008 0.000 0.742 362 E HN 0.821 nan 8.360 nan 0.000 0.466 363 D N -0.815 119.585 120.400 -0.001 0.000 2.351 363 D HA -0.070 4.556 4.640 -0.023 0.000 0.216 363 D C 1.390 177.668 176.300 -0.038 0.000 0.968 363 D CA 1.064 55.064 54.000 0.001 0.000 0.899 363 D CB -0.424 40.410 40.800 0.056 0.000 0.907 363 D HN 0.376 nan 8.370 nan 0.000 0.514 364 G N -0.365 108.391 108.800 -0.074 0.000 2.159 364 G HA2 -0.286 3.660 3.960 -0.023 0.000 0.256 364 G HA3 -0.286 3.660 3.960 -0.023 0.000 0.256 364 G C 0.253 175.062 174.900 -0.152 0.000 0.977 364 G CA 0.011 45.048 45.100 -0.105 0.000 0.652 364 G HN 0.376 nan 8.290 nan 0.000 0.531 365 R N -0.611 119.761 120.500 -0.213 0.000 2.596 365 R HA 0.633 4.960 4.340 -0.023 0.000 0.267 365 R C -0.131 175.882 176.300 -0.478 0.000 1.026 365 R CA -0.638 55.256 56.100 -0.344 0.000 1.087 365 R CB 1.526 31.524 30.300 -0.503 0.000 1.132 365 R HN 0.200 nan 8.270 nan 0.000 0.531 366 V N 3.752 123.417 119.914 -0.415 0.000 2.275 366 V HA 0.152 4.259 4.120 -0.023 0.000 0.272 366 V C -0.251 175.688 176.094 -0.259 0.000 1.028 366 V CA -0.686 61.409 62.300 -0.341 0.000 0.810 366 V CB 0.631 32.307 31.823 -0.245 0.000 1.043 366 V HN 0.511 nan 8.190 nan 0.000 0.453 367 H N 4.682 123.733 119.070 -0.033 0.000 2.969 367 H HA 0.234 4.779 4.556 -0.017 0.000 0.269 367 H C -0.042 175.261 175.328 -0.041 0.000 1.223 367 H CA -0.458 55.577 56.048 -0.021 0.000 1.400 367 H CB 0.481 30.225 29.762 -0.030 0.000 1.500 367 H HN 0.757 nan 8.280 nan 0.000 0.486 368 D N 2.383 122.816 120.400 0.055 0.000 3.068 368 D HA 0.023 4.649 4.640 -0.023 0.000 0.327 368 D C 0.832 177.080 176.300 -0.088 0.000 1.361 368 D CA -0.555 53.431 54.000 -0.024 0.000 0.877 368 D CB 0.398 41.201 40.800 0.005 0.000 1.088 368 D HN 0.126 nan 8.370 nan 0.000 0.489 369 Q N 0.935 120.682 119.800 -0.088 0.000 2.197 369 Q HA -0.213 4.113 4.340 -0.023 0.000 0.207 369 Q C 1.601 177.462 176.000 -0.232 0.000 0.984 369 Q CA 1.931 57.650 55.803 -0.141 0.000 0.869 369 Q CB -0.327 28.347 28.738 -0.107 0.000 0.906 369 Q HN 0.557 nan 8.270 nan 0.000 0.426 370 N N 0.018 118.509 118.700 -0.348 0.000 2.166 370 N HA -0.227 4.499 4.740 -0.023 0.000 0.186 370 N C 1.497 176.671 175.510 -0.560 0.000 1.019 370 N CA 1.687 54.367 53.050 -0.618 0.000 0.856 370 N CB -0.539 37.255 38.487 -1.155 0.000 0.993 370 N HN 0.260 nan 8.380 nan 0.000 0.426 371 R N 0.398 120.683 120.500 -0.357 0.000 2.092 371 R HA 0.139 4.465 4.340 -0.023 0.000 0.231 371 R C 2.069 178.375 176.300 0.010 0.000 1.119 371 R CA 0.745 56.887 56.100 0.069 0.000 0.970 371 R CB -0.205 30.178 30.300 0.138 0.000 0.864 371 R HN 0.247 nan 8.270 nan 0.000 0.440 372 I N 1.105 121.555 120.570 -0.200 0.000 2.226 372 I HA -0.272 3.884 4.170 -0.023 0.000 0.245 372 I C 1.499 177.340 176.117 -0.461 0.000 1.100 372 I CA 1.315 62.293 61.300 -0.537 0.000 1.374 372 I CB -0.301 37.295 38.000 -0.673 0.000 1.057 372 I HN 0.194 nan 8.210 nan 0.000 0.413 373 D N 0.001 120.268 120.400 -0.220 0.000 2.144 373 D HA -0.235 4.391 4.640 -0.023 0.000 0.199 373 D C 1.894 178.239 176.300 0.074 0.000 0.984 373 D CA 1.308 55.251 54.000 -0.095 0.000 0.834 373 D CB -0.366 40.397 40.800 -0.062 0.000 0.955 373 D HN 0.367 nan 8.370 nan 0.000 0.465 374 Y N 1.255 121.606 120.300 0.084 0.000 2.145 374 Y HA -0.122 4.429 4.550 0.001 0.000 0.286 374 Y C 2.151 178.277 175.900 0.378 0.000 1.145 374 Y CA 1.302 59.587 58.100 0.307 0.000 1.148 374 Y CB -0.375 38.336 38.460 0.417 0.000 0.981 374 Y HN -0.096 nan 8.280 nan 0.000 0.507 375 L N 0.173 121.683 121.223 0.478 0.000 2.056 375 L HA -0.197 4.129 4.340 -0.023 0.000 0.207 375 L C 2.615 179.714 176.870 0.382 0.000 1.078 375 L CA 1.741 56.866 54.840 0.474 0.000 0.749 375 L CB -0.580 41.708 42.059 0.381 0.000 0.901 375 L HN 0.136 nan 8.230 nan 0.000 0.433 376 K N 0.380 120.867 120.400 0.144 0.000 2.032 376 K HA -0.224 4.082 4.320 -0.023 0.000 0.209 376 K C 2.116 178.841 176.600 0.208 0.000 1.048 376 K CA 1.563 58.010 56.287 0.267 0.000 0.927 376 K CB -0.116 32.450 32.500 0.111 0.000 0.712 376 K HN 0.281 nan 8.250 nan 0.000 0.441 377 A N 0.236 123.126 122.820 0.117 0.000 1.933 377 A HA -0.173 4.133 4.320 -0.023 0.000 0.218 377 A C 1.709 179.296 177.584 0.004 0.000 1.175 377 A CA 1.707 53.756 52.037 0.021 0.000 0.628 377 A CB -0.745 18.213 19.000 -0.070 0.000 0.814 377 A HN 0.447 nan 8.150 nan 0.000 0.444 378 H N -0.565 118.556 119.070 0.085 0.000 2.363 378 H HA 0.087 4.632 4.556 -0.017 0.000 0.301 378 H C 1.901 177.367 175.328 0.231 0.000 1.074 378 H CA 1.641 57.781 56.048 0.153 0.000 1.354 378 H CB -0.163 29.720 29.762 0.202 0.000 1.397 378 H HN 0.422 nan 8.280 nan 0.000 0.516 379 I N 0.055 120.825 120.570 0.334 0.000 2.264 379 I HA -0.244 3.912 4.170 -0.023 0.000 0.248 379 I C 2.609 178.958 176.117 0.387 0.000 1.111 379 I CA 1.340 62.796 61.300 0.261 0.000 1.382 379 I CB -0.429 37.685 38.000 0.191 0.000 1.060 379 I HN 0.397 nan 8.210 nan 0.000 0.418 380 G N -0.223 108.737 108.800 0.267 0.000 2.402 380 G HA2 -0.211 3.735 3.960 -0.023 0.000 0.216 380 G HA3 -0.211 3.735 3.960 -0.023 0.000 0.216 380 G C 1.578 176.615 174.900 0.229 0.000 1.162 380 G CA 0.294 45.513 45.100 0.197 0.000 0.777 380 G HN 0.273 nan 8.290 nan 0.000 0.539 381 Q N 0.547 120.449 119.800 0.170 0.000 2.079 381 Q HA 0.018 4.344 4.340 -0.023 0.000 0.200 381 Q C 3.029 179.176 176.000 0.245 0.000 0.974 381 Q CA 1.290 57.181 55.803 0.147 0.000 0.840 381 Q CB -0.811 27.967 28.738 0.067 0.000 0.898 381 Q HN 0.418 nan 8.270 nan 0.000 0.430 382 A N 0.356 123.350 122.820 0.290 0.000 1.927 382 A HA -0.229 4.077 4.320 -0.023 0.000 0.220 382 A C 1.899 179.606 177.584 0.204 0.000 1.185 382 A CA 1.709 53.932 52.037 0.310 0.000 0.639 382 A CB -1.231 18.036 19.000 0.444 0.000 0.820 382 A HN 0.583 nan 8.150 nan 0.000 0.451 383 W N 0.614 121.886 121.300 -0.047 0.000 2.358 383 W HA -0.188 4.458 4.660 -0.024 0.000 0.303 383 W C 2.247 178.626 176.519 -0.233 0.000 1.208 383 W CA 2.168 59.259 57.345 -0.423 0.000 1.274 383 W CB -0.092 29.078 29.460 -0.483 0.000 1.138 383 W HN 0.312 nan 8.180 nan 0.000 0.515 384 K N 0.235 120.700 120.400 0.108 0.000 2.063 384 K HA -0.235 4.071 4.320 -0.023 0.000 0.208 384 K C 2.145 178.721 176.600 -0.040 0.000 1.048 384 K CA 1.895 58.155 56.287 -0.045 0.000 0.928 384 K CB -0.568 31.941 32.500 0.014 0.000 0.713 384 K HN 0.172 nan 8.250 nan 0.000 0.442 385 A N 1.201 124.095 122.820 0.123 0.000 1.933 385 A HA -0.146 4.160 4.320 -0.023 0.000 0.218 385 A C 2.069 179.577 177.584 -0.126 0.000 1.175 385 A CA 1.474 53.532 52.037 0.035 0.000 0.628 385 A CB -0.521 18.482 19.000 0.005 0.000 0.814 385 A HN 0.365 nan 8.150 nan 0.000 0.444 386 I N -0.468 119.965 120.570 -0.229 0.000 2.252 386 I HA -0.241 3.915 4.170 -0.023 0.000 0.245 386 I C 2.294 178.182 176.117 -0.381 0.000 1.102 386 I CA 1.063 62.180 61.300 -0.306 0.000 1.385 386 I CB -0.330 37.411 38.000 -0.431 0.000 1.064 386 I HN 0.305 nan 8.210 nan 0.000 0.414 387 Q N 0.719 120.175 119.800 -0.573 0.000 2.364 387 Q HA -0.166 4.160 4.340 -0.023 0.000 0.209 387 Q C 1.105 176.931 176.000 -0.291 0.000 0.977 387 Q CA 1.161 56.640 55.803 -0.540 0.000 0.885 387 Q CB -0.385 27.888 28.738 -0.775 0.000 0.941 387 Q HN 0.606 nan 8.270 nan 0.000 0.464 388 E N -1.024 119.052 120.200 -0.207 0.000 2.499 388 E HA 0.275 4.611 4.350 -0.023 0.000 0.199 388 E C 0.475 177.003 176.600 -0.119 0.000 1.016 388 E CA 0.232 56.559 56.400 -0.121 0.000 0.933 388 E CB 0.553 30.230 29.700 -0.039 0.000 1.050 388 E HN 0.407 nan 8.360 nan 0.000 0.462 389 G N 0.741 109.459 108.800 -0.136 0.000 2.195 389 G HA2 -0.264 3.682 3.960 -0.023 0.000 0.224 389 G HA3 -0.264 3.682 3.960 -0.023 0.000 0.224 389 G C 0.448 175.285 174.900 -0.104 0.000 0.990 389 G CA -0.053 44.981 45.100 -0.111 0.000 0.639 389 G HN 0.165 nan 8.290 nan 0.000 0.514 390 V N 2.980 122.825 119.914 -0.115 0.000 2.529 390 V HA 0.325 4.431 4.120 -0.023 0.000 0.292 390 V C -0.829 175.225 176.094 -0.067 0.000 1.028 390 V CA -0.126 62.116 62.300 -0.096 0.000 1.074 390 V CB 1.050 32.812 31.823 -0.101 0.000 0.958 390 V HN 0.289 nan 8.190 nan 0.000 0.481 391 P HA 0.153 nan 4.420 nan 0.000 0.220 391 P C -0.448 176.828 177.300 -0.040 0.000 1.806 391 P CA -0.406 62.672 63.100 -0.037 0.000 0.976 391 P CB 0.266 31.950 31.700 -0.027 0.000 1.952 392 L N 2.006 123.231 121.223 0.003 0.000 2.433 392 L HA 0.108 4.434 4.340 -0.023 0.000 0.275 392 L C 1.308 178.198 176.870 0.033 0.000 1.128 392 L CA 0.676 55.543 54.840 0.044 0.000 0.875 392 L CB 0.390 42.576 42.059 0.212 0.000 1.171 392 L HN -0.035 nan 8.230 nan 0.000 0.463 393 K N 3.554 123.709 120.400 -0.409 0.000 2.352 393 K HA 0.399 4.705 4.320 -0.023 0.000 0.194 393 K C 0.485 176.457 176.600 -1.046 0.000 1.038 393 K CA 0.522 56.429 56.287 -0.633 0.000 1.023 393 K CB 0.840 32.785 32.500 -0.926 0.000 0.840 393 K HN 0.790 nan 8.250 nan 0.000 0.519 394 G N 0.137 108.263 108.800 -1.123 0.000 2.523 394 G HA2 0.347 4.293 3.960 -0.023 0.000 0.291 394 G HA3 0.347 4.293 3.960 -0.023 0.000 0.291 394 G C -2.363 172.280 174.900 -0.427 0.000 1.450 394 G CA -0.642 43.685 45.100 -1.289 0.000 0.790 394 G HN 0.033 nan 8.290 nan 0.000 0.496 395 Y N 0.041 120.036 120.300 -0.508 0.000 2.386 395 Y HA 0.749 5.284 4.550 -0.025 0.000 0.334 395 Y C -1.843 174.095 175.900 0.064 0.000 1.002 395 Y CA -1.469 56.667 58.100 0.060 0.000 1.068 395 Y CB 1.652 40.275 38.460 0.272 0.000 1.203 395 Y HN 0.406 nan 8.280 nan 0.000 0.443 396 F N 5.650 125.449 119.950 -0.251 0.000 2.449 396 F HA 0.513 5.022 4.527 -0.030 0.000 0.342 396 F C -0.435 175.222 175.800 -0.239 0.000 1.127 396 F CA -1.105 56.826 58.000 -0.115 0.000 0.975 396 F CB 1.572 40.513 39.000 -0.099 0.000 1.146 396 F HN 0.203 nan 8.300 nan 0.000 0.444 397 V N 3.895 123.820 119.914 0.018 0.000 2.555 397 V HA -0.035 4.071 4.120 -0.023 0.000 0.286 397 V C -0.333 175.843 176.094 0.137 0.000 1.044 397 V CA -0.521 61.766 62.300 -0.023 0.000 1.026 397 V CB 0.859 32.552 31.823 -0.217 0.000 0.981 397 V HN 0.735 nan 8.190 nan 0.000 0.480 398 W N 5.823 127.158 121.300 0.059 0.000 2.316 398 W HA 0.585 5.245 4.660 0.000 0.000 0.308 398 W C -0.164 176.476 176.519 0.202 0.000 1.106 398 W CA -0.156 57.262 57.345 0.121 0.000 1.262 398 W CB 1.585 31.143 29.460 0.163 0.000 1.233 398 W HN 0.608 nan 8.180 nan 0.000 0.447 399 S N 4.165 119.722 115.700 -0.239 0.000 2.661 399 S HA 0.306 4.762 4.470 -0.023 0.000 0.285 399 S C 0.387 174.814 174.600 -0.288 0.000 1.138 399 S CA -0.702 57.090 58.200 -0.679 0.000 0.855 399 S CB 1.518 63.870 63.200 -1.414 0.000 1.136 399 S HN 0.524 nan 8.310 nan 0.000 0.484 400 L N 2.492 123.575 121.223 -0.234 0.000 2.012 400 L HA 0.285 4.611 4.340 -0.023 0.000 0.210 400 L C -0.056 176.737 176.870 -0.129 0.000 1.073 400 L CA 2.019 56.791 54.840 -0.113 0.000 0.748 400 L CB -0.475 41.547 42.059 -0.063 0.000 0.891 400 L HN 0.636 nan 8.230 nan 0.000 0.431 401 L N -0.458 120.659 121.223 -0.178 0.000 2.354 401 L HA 0.374 4.700 4.340 -0.023 0.000 0.269 401 L C -0.521 176.284 176.870 -0.108 0.000 1.005 401 L CA -1.257 53.510 54.840 -0.123 0.000 0.819 401 L CB 1.337 43.340 42.059 -0.092 0.000 1.311 401 L HN -0.137 nan 8.230 nan 0.000 0.423 402 D N 2.449 122.808 120.400 -0.069 0.000 2.449 402 D HA 0.138 4.764 4.640 -0.023 0.000 0.236 402 D C -0.385 175.995 176.300 0.133 0.000 1.149 402 D CA 0.574 54.581 54.000 0.011 0.000 0.878 402 D CB 0.491 41.224 40.800 -0.113 0.000 1.198 402 D HN 0.706 nan 8.370 nan 0.000 0.446 403 N N -0.366 118.477 118.700 0.239 0.000 3.449 403 N HA 0.168 4.894 4.740 -0.023 0.000 0.312 403 N C -1.249 174.387 175.510 0.210 0.000 1.582 403 N CA -0.772 52.432 53.050 0.257 0.000 0.850 403 N CB 0.604 39.118 38.487 0.045 0.000 1.822 403 N HN 0.248 nan 8.380 nan 0.000 0.577 404 F N 1.591 121.433 119.950 -0.180 0.000 2.404 404 F HA 0.261 4.770 4.527 -0.029 0.000 0.359 404 F C 0.542 175.971 175.800 -0.617 0.000 1.134 404 F CA -0.371 57.226 58.000 -0.671 0.000 1.160 404 F CB 0.677 39.243 39.000 -0.723 0.000 1.186 404 F HN 0.574 nan 8.300 nan 0.000 0.526 405 E N 7.430 127.126 120.200 -0.840 0.000 2.325 405 E HA 0.194 4.530 4.350 -0.023 0.000 0.295 405 E C -0.218 175.970 176.600 -0.687 0.000 1.461 405 E CA -0.119 55.911 56.400 -0.616 0.000 1.698 405 E CB -0.512 29.117 29.700 -0.117 0.000 1.496 405 E HN 0.754 nan 8.360 nan 0.000 0.474 406 W N 0.755 121.442 121.300 -1.021 0.000 2.338 406 W HA -0.474 4.187 4.660 0.001 0.000 0.294 406 W C 1.779 178.074 176.519 -0.374 0.000 1.426 406 W CA 0.836 57.709 57.345 -0.786 0.000 1.387 406 W CB -1.687 27.483 29.460 -0.484 0.000 0.897 406 W HN 0.314 nan 8.180 nan 0.000 0.509 407 A N 0.125 123.211 122.820 0.444 0.000 2.172 407 A HA -0.115 4.191 4.320 -0.023 0.000 0.216 407 A C 1.564 179.236 177.584 0.147 0.000 1.154 407 A CA 1.895 54.181 52.037 0.416 0.000 0.701 407 A CB -0.545 18.776 19.000 0.534 0.000 0.789 407 A HN 0.464 nan 8.150 nan 0.000 0.465 408 E N -0.627 119.583 120.200 0.016 0.000 2.478 408 E HA 0.238 4.574 4.350 -0.023 0.000 0.194 408 E C 1.385 177.874 176.600 -0.186 0.000 1.045 408 E CA 0.607 56.977 56.400 -0.049 0.000 0.868 408 E CB -0.339 29.354 29.700 -0.012 0.000 0.885 408 E HN 0.648 nan 8.360 nan 0.000 0.505 409 G N 1.194 109.721 108.800 -0.456 0.000 2.569 409 G HA2 -0.345 3.601 3.960 -0.023 0.000 0.259 409 G HA3 -0.345 3.601 3.960 -0.023 0.000 0.259 409 G C 0.273 174.824 174.900 -0.583 0.000 1.263 409 G CA 0.243 45.009 45.100 -0.557 0.000 0.928 409 G HN 0.268 nan 8.290 nan 0.000 0.572 410 Y N 1.564 121.808 120.300 -0.094 0.000 2.529 410 Y HA 0.207 4.724 4.550 -0.055 0.000 0.290 410 Y C 2.990 178.885 175.900 -0.009 0.000 1.177 410 Y CA 1.306 59.346 58.100 -0.100 0.000 1.305 410 Y CB 0.009 38.285 38.460 -0.306 0.000 1.047 410 Y HN 0.630 nan 8.280 nan 0.000 0.522 411 S N -1.086 114.653 115.700 0.065 0.000 2.481 411 S HA -0.007 4.449 4.470 -0.023 0.000 0.231 411 S C 0.547 175.155 174.600 0.013 0.000 0.996 411 S CA 0.330 58.562 58.200 0.054 0.000 0.942 411 S CB -0.059 63.156 63.200 0.024 0.000 0.768 411 S HN -0.030 nan 8.310 nan 0.000 0.520 412 K N 2.213 122.610 120.400 -0.004 0.000 2.339 412 K HA 0.406 4.712 4.320 -0.023 0.000 0.264 412 K C -0.849 175.757 176.600 0.009 0.000 0.986 412 K CA -0.101 56.152 56.287 -0.056 0.000 0.866 412 K CB 1.446 33.913 32.500 -0.055 0.000 1.103 412 K HN 0.291 nan 8.250 nan 0.000 0.441 413 R N 2.595 123.048 120.500 -0.080 0.000 2.229 413 R HA 0.311 4.637 4.340 -0.023 0.000 0.332 413 R C 0.212 176.443 176.300 -0.116 0.000 0.989 413 R CA -0.241 55.849 56.100 -0.016 0.000 0.842 413 R CB 0.428 30.716 30.300 -0.020 0.000 1.119 413 R HN 0.474 nan 8.270 nan 0.000 0.456 414 F N 0.420 120.385 119.950 0.026 0.000 2.695 414 F HA 0.210 4.695 4.527 -0.070 0.000 0.303 414 F C 1.718 177.506 175.800 -0.021 0.000 1.091 414 F CA -0.298 57.734 58.000 0.055 0.000 1.300 414 F CB 0.628 39.771 39.000 0.238 0.000 1.071 414 F HN 0.619 nan 8.300 nan 0.000 0.578 415 G N 1.225 110.074 108.800 0.081 0.000 2.491 415 G HA2 0.194 4.140 3.960 -0.023 0.000 0.238 415 G HA3 0.194 4.140 3.960 -0.023 0.000 0.238 415 G C 1.092 176.005 174.900 0.021 0.000 1.277 415 G CA -0.319 44.779 45.100 -0.002 0.000 0.851 415 G HN 0.469 nan 8.290 nan 0.000 0.573 416 I N -0.867 119.701 120.570 -0.003 0.000 3.684 416 I HA 0.270 4.427 4.170 -0.023 0.000 0.304 416 I C -0.220 175.887 176.117 -0.017 0.000 1.278 416 I CA -0.073 61.236 61.300 0.014 0.000 1.272 416 I CB 0.023 38.040 38.000 0.028 0.000 1.029 416 I HN 0.015 nan 8.210 nan 0.000 0.458 417 V N 1.290 121.187 119.914 -0.027 0.000 2.487 417 V HA 0.286 4.392 4.120 -0.023 0.000 0.298 417 V C -0.829 175.265 176.094 -0.000 0.000 1.028 417 V CA -0.711 61.571 62.300 -0.031 0.000 0.860 417 V CB 1.585 33.372 31.823 -0.060 0.000 0.991 417 V HN 0.194 nan 8.190 nan 0.000 0.427 418 Y N 4.810 125.048 120.300 -0.105 0.000 2.359 418 Y HA 0.492 5.063 4.550 0.034 0.000 0.330 418 Y C -0.090 175.703 175.900 -0.179 0.000 1.143 418 Y CA 0.149 58.173 58.100 -0.126 0.000 1.318 418 Y CB 1.255 39.647 38.460 -0.114 0.000 1.234 418 Y HN 0.396 nan 8.280 nan 0.000 0.522 419 V N 6.432 125.962 119.914 -0.639 0.000 2.409 419 V HA 0.146 4.253 4.120 -0.023 0.000 0.291 419 V C -0.730 174.792 176.094 -0.955 0.000 1.020 419 V CA -0.994 60.918 62.300 -0.647 0.000 0.848 419 V CB 1.462 32.874 31.823 -0.685 0.000 0.990 419 V HN 0.722 nan 8.190 nan 0.000 0.430 420 D N 3.687 123.844 120.400 -0.406 0.000 2.365 420 D HA 0.173 4.799 4.640 -0.023 0.000 0.237 420 D C 0.353 176.488 176.300 -0.274 0.000 1.190 420 D CA -0.113 53.748 54.000 -0.232 0.000 0.867 420 D CB 0.916 41.743 40.800 0.046 0.000 1.050 420 D HN 0.482 nan 8.370 nan 0.000 0.491 421 Y N 1.614 121.839 120.300 -0.124 0.000 2.571 421 Y HA -0.100 4.428 4.550 -0.037 0.000 0.294 421 Y C 2.563 178.398 175.900 -0.107 0.000 1.141 421 Y CA 0.741 58.744 58.100 -0.162 0.000 1.308 421 Y CB -0.240 38.060 38.460 -0.266 0.000 1.002 421 Y HN 0.427 nan 8.280 nan 0.000 0.551 422 S N -1.376 114.355 115.700 0.052 0.000 2.387 422 S HA -0.135 4.322 4.470 -0.023 0.000 0.226 422 S C 1.842 176.449 174.600 0.012 0.000 1.026 422 S CA 1.408 59.626 58.200 0.030 0.000 0.972 422 S CB -0.854 62.363 63.200 0.028 0.000 0.814 422 S HN 0.508 nan 8.310 nan 0.000 0.477 423 T N -3.416 111.137 114.554 -0.001 0.000 2.971 423 T HA 0.261 4.598 4.350 -0.023 0.000 0.252 423 T C 0.654 175.342 174.700 -0.020 0.000 1.022 423 T CA 0.231 62.325 62.100 -0.010 0.000 0.980 423 T CB -0.001 68.861 68.868 -0.011 0.000 1.044 423 T HN 0.159 nan 8.240 nan 0.000 0.501 424 Q N 0.026 119.805 119.800 -0.035 0.000 2.374 424 Q HA -0.136 4.190 4.340 -0.023 0.000 0.218 424 Q C -0.438 175.526 176.000 -0.060 0.000 0.691 424 Q CA 0.896 56.671 55.803 -0.046 0.000 1.340 424 Q CB -1.755 26.974 28.738 -0.014 0.000 1.498 424 Q HN 0.672 nan 8.270 nan 0.000 0.739 425 K N 1.259 121.627 120.400 -0.052 0.000 2.401 425 K HA 0.208 4.514 4.320 -0.023 0.000 0.278 425 K C 0.300 176.875 176.600 -0.042 0.000 1.018 425 K CA 0.068 56.331 56.287 -0.039 0.000 0.981 425 K CB 0.466 32.953 32.500 -0.020 0.000 0.933 425 K HN -0.037 nan 8.250 nan 0.000 0.477 426 R N 2.227 122.706 120.500 -0.035 0.000 2.428 426 R HA 0.448 4.774 4.340 -0.023 0.000 0.294 426 R C -0.365 175.935 176.300 0.001 0.000 1.000 426 R CA -0.254 55.830 56.100 -0.027 0.000 0.960 426 R CB 0.689 30.963 30.300 -0.044 0.000 1.076 426 R HN 0.493 nan 8.270 nan 0.000 0.475 427 I N 2.400 122.991 120.570 0.035 0.000 2.468 427 I HA 0.234 4.391 4.170 -0.023 0.000 0.285 427 I C -0.596 175.513 176.117 -0.013 0.000 1.039 427 I CA -1.145 60.160 61.300 0.009 0.000 1.074 427 I CB 2.143 40.130 38.000 -0.021 0.000 1.228 427 I HN 0.185 nan 8.210 nan 0.000 0.436 428 V N 7.010 126.886 119.914 -0.064 0.000 2.529 428 V HA 0.058 4.165 4.120 -0.023 0.000 0.292 428 V C 0.649 176.643 176.094 -0.166 0.000 1.028 428 V CA -0.146 62.039 62.300 -0.193 0.000 1.074 428 V CB 0.176 31.737 31.823 -0.436 0.000 0.958 428 V HN 0.661 nan 8.190 nan 0.000 0.481 429 K N 3.269 123.600 120.400 -0.115 0.000 2.120 429 K HA 0.176 4.482 4.320 -0.023 0.000 0.245 429 K C 0.644 177.260 176.600 0.027 0.000 1.024 429 K CA -0.670 55.600 56.287 -0.028 0.000 0.906 429 K CB 0.444 32.956 32.500 0.019 0.000 1.051 429 K HN 0.505 nan 8.250 nan 0.000 0.491 430 D N 0.476 120.964 120.400 0.146 0.000 2.182 430 D HA -0.178 4.448 4.640 -0.023 0.000 0.201 430 D C 1.911 178.366 176.300 0.258 0.000 0.986 430 D CA 1.726 55.904 54.000 0.296 0.000 0.847 430 D CB -0.294 40.660 40.800 0.255 0.000 0.942 430 D HN 0.568 nan 8.370 nan 0.000 0.467 431 S N -0.286 115.509 115.700 0.158 0.000 2.399 431 S HA -0.094 4.362 4.470 -0.023 0.000 0.231 431 S C 2.238 177.009 174.600 0.285 0.000 1.022 431 S CA 1.352 59.674 58.200 0.203 0.000 0.983 431 S CB -0.845 62.422 63.200 0.111 0.000 0.803 431 S HN 0.261 nan 8.310 nan 0.000 0.480 432 G N 0.570 109.428 108.800 0.096 0.000 2.459 432 G HA2 -0.149 3.797 3.960 -0.023 0.000 0.217 432 G HA3 -0.149 3.797 3.960 -0.023 0.000 0.217 432 G C 1.197 176.094 174.900 -0.005 0.000 1.183 432 G CA 1.040 46.131 45.100 -0.015 0.000 0.776 432 G HN 0.606 nan 8.290 nan 0.000 0.552 433 Y N -0.936 119.461 120.300 0.161 0.000 2.145 433 Y HA -0.070 4.474 4.550 -0.010 0.000 0.286 433 Y C 2.501 178.486 175.900 0.142 0.000 1.145 433 Y CA 0.798 58.968 58.100 0.118 0.000 1.148 433 Y CB -0.861 37.657 38.460 0.097 0.000 0.981 433 Y HN 0.391 nan 8.280 nan 0.000 0.507 434 W N -0.352 121.061 121.300 0.188 0.000 2.335 434 W HA -0.345 4.299 4.660 -0.027 0.000 0.311 434 W C 2.369 178.942 176.519 0.090 0.000 1.213 434 W CA 2.130 59.544 57.345 0.115 0.000 1.274 434 W CB -0.918 28.614 29.460 0.119 0.000 1.148 434 W HN 0.186 nan 8.180 nan 0.000 0.498 435 Y N 0.710 121.101 120.300 0.153 0.000 2.242 435 Y HA -0.152 4.392 4.550 -0.010 0.000 0.291 435 Y C 2.825 178.555 175.900 -0.284 0.000 1.137 435 Y CA 2.011 60.038 58.100 -0.121 0.000 1.181 435 Y CB -1.160 37.392 38.460 0.154 0.000 0.989 435 Y HN -0.021 nan 8.280 nan 0.000 0.527 436 S N 0.205 115.820 115.700 -0.142 0.000 2.374 436 S HA -0.243 4.213 4.470 -0.023 0.000 0.227 436 S C 1.946 176.346 174.600 -0.333 0.000 1.037 436 S CA 1.918 59.987 58.200 -0.219 0.000 1.024 436 S CB -0.401 62.772 63.200 -0.045 0.000 0.861 436 S HN 0.608 nan 8.310 nan 0.000 0.456 437 N N 0.820 119.320 118.700 -0.333 0.000 2.142 437 N HA -0.038 4.688 4.740 -0.023 0.000 0.186 437 N C 1.850 177.014 175.510 -0.576 0.000 1.023 437 N CA 1.373 54.194 53.050 -0.381 0.000 0.852 437 N CB -0.920 37.382 38.487 -0.309 0.000 0.998 437 N HN 0.279 nan 8.380 nan 0.000 0.424 438 V N 1.248 120.642 119.914 -0.867 0.000 2.250 438 V HA -0.241 3.865 4.120 -0.023 0.000 0.250 438 V C 2.481 177.884 176.094 -1.152 0.000 1.060 438 V CA 1.517 63.169 62.300 -1.080 0.000 1.030 438 V CB -0.718 30.274 31.823 -1.385 0.000 0.643 438 V HN 0.068 nan 8.190 nan 0.000 0.445 439 V N -0.545 118.670 119.914 -1.164 0.000 2.261 439 V HA -0.279 3.827 4.120 -0.023 0.000 0.246 439 V C 2.608 178.406 176.094 -0.493 0.000 1.047 439 V CA 2.371 64.075 62.300 -0.994 0.000 1.015 439 V CB -0.859 30.559 31.823 -0.676 0.000 0.642 439 V HN 0.526 nan 8.190 nan 0.000 0.446 440 K N 0.460 120.633 120.400 -0.377 0.000 2.074 440 K HA -0.167 4.139 4.320 -0.023 0.000 0.209 440 K C 1.673 178.161 176.600 -0.187 0.000 1.048 440 K CA 1.861 58.017 56.287 -0.218 0.000 0.926 440 K CB -0.733 31.655 32.500 -0.186 0.000 0.713 440 K HN 0.720 nan 8.250 nan 0.000 0.444 441 N N 0.812 119.358 118.700 -0.256 0.000 2.383 441 N HA 0.010 4.737 4.740 -0.023 0.000 0.192 441 N C 0.306 175.751 175.510 -0.107 0.000 1.141 441 N CA 0.455 53.403 53.050 -0.171 0.000 0.851 441 N CB -0.443 37.928 38.487 -0.193 0.000 0.976 441 N HN 0.441 nan 8.380 nan 0.000 0.465 442 N N 0.643 119.271 118.700 -0.121 0.000 2.707 442 N HA -0.209 4.517 4.740 -0.023 0.000 0.253 442 N C 0.177 175.826 175.510 0.231 0.000 0.998 442 N CA 1.158 54.306 53.050 0.163 0.000 0.751 442 N CB -1.053 37.618 38.487 0.305 0.000 0.920 442 N HN 0.575 nan 8.380 nan 0.000 0.539 443 G N -1.898 106.828 108.800 -0.124 0.000 2.339 443 G HA2 0.238 4.185 3.960 -0.023 0.000 0.275 443 G HA3 0.238 4.185 3.960 -0.023 0.000 0.275 443 G C -1.494 173.302 174.900 -0.175 0.000 1.323 443 G CA -0.457 44.678 45.100 0.060 0.000 0.927 443 G HN 0.317 nan 8.290 nan 0.000 0.486 444 L N 0.567 121.744 121.223 -0.077 0.000 2.325 444 L HA 0.720 5.046 4.340 -0.023 0.000 0.278 444 L C 0.352 177.148 176.870 -0.123 0.000 1.023 444 L CA -0.719 54.050 54.840 -0.118 0.000 0.811 444 L CB 1.799 43.834 42.059 -0.040 0.000 1.249 444 L HN 0.657 nan 8.230 nan 0.000 0.431 445 E N 0.000 120.138 120.200 -0.104 0.000 2.725 445 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 445 E CA 0.000 56.348 56.400 -0.086 0.000 0.976 445 E CB 0.000 29.650 29.700 -0.083 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440