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 2jal_1_B 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 FDPDAPAKVS 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 0.000 175.391 175.510 -0.199 0.000 1.280 2 N CA 0.000 52.974 53.050 -0.126 0.000 0.885 2 N CB 0.000 38.438 38.487 -0.081 0.000 1.341 3 V N 1.831 121.640 119.914 -0.176 0.000 2.521 3 V HA 0.466 4.570 4.120 -0.027 0.000 0.286 3 V C -0.278 175.592 176.094 -0.373 0.000 1.034 3 V CA -0.248 61.927 62.300 -0.208 0.000 1.045 3 V CB 0.808 32.563 31.823 -0.114 0.000 0.974 3 V HN 0.130 nan 8.190 nan 0.000 0.480 4 K N 3.891 123.977 120.400 -0.523 0.000 2.296 4 K HA 0.399 4.702 4.320 -0.027 0.000 0.257 4 K C -0.451 175.930 176.600 -0.366 0.000 1.088 4 K CA -0.617 55.035 56.287 -1.058 0.000 0.980 4 K CB 1.203 32.837 32.500 -1.443 0.000 1.430 4 K HN 0.721 nan 8.250 nan 0.000 0.441 5 K N 2.282 122.685 120.400 0.005 0.000 2.297 5 K HA 0.251 4.554 4.320 -0.027 0.000 0.286 5 K C -0.704 176.085 176.600 0.316 0.000 1.053 5 K CA -0.230 56.175 56.287 0.197 0.000 0.940 5 K CB 0.240 32.832 32.500 0.154 0.000 1.019 5 K HN 0.141 nan 8.250 nan 0.000 0.475 6 F N 4.753 124.818 119.950 0.191 0.000 2.370 6 F HA 0.343 4.850 4.527 -0.035 0.000 0.319 6 F C -1.360 174.437 175.800 -0.006 0.000 1.129 6 F CA -1.941 56.065 58.000 0.011 0.000 1.109 6 F CB 0.236 39.027 39.000 -0.348 0.000 1.262 6 F HN 0.564 nan 8.300 nan 0.000 0.534 7 P HA 0.123 nan 4.420 nan 0.000 0.270 7 P C -0.732 176.670 177.300 0.169 0.000 1.221 7 P CA 0.003 63.162 63.100 0.099 0.000 0.788 7 P CB 0.164 31.919 31.700 0.091 0.000 0.904 8 E N 0.371 120.647 120.200 0.127 0.000 2.290 8 E HA 0.439 4.773 4.350 -0.027 0.000 0.277 8 E C 1.194 177.873 176.600 0.132 0.000 1.035 8 E CA -0.174 56.303 56.400 0.128 0.000 0.873 8 E CB -0.538 nan 29.700 nan 0.000 1.029 8 E HN 0.878 nan 8.360 nan 0.000 0.419 9 G N 1.532 110.418 108.800 0.144 0.000 2.157 9 G HA2 -0.209 3.735 3.960 -0.027 0.000 0.248 9 G HA3 -0.209 3.735 3.960 -0.027 0.000 0.248 9 G C 0.246 175.207 174.900 0.103 0.000 0.979 9 G CA -0.015 45.153 45.100 0.113 0.000 0.650 9 G HN 1.140 nan 8.290 nan 0.000 0.529 10 F N 0.636 120.565 119.950 -0.036 0.000 2.623 10 F HA 0.422 4.933 4.527 -0.025 0.000 0.383 10 F C 0.676 176.310 175.800 -0.277 0.000 1.077 10 F CA -0.297 57.596 58.000 -0.179 0.000 1.268 10 F CB 0.416 39.282 39.000 -0.223 0.000 1.053 10 F HN 0.073 nan 8.300 nan 0.000 0.571 11 L N 7.529 128.213 121.223 -0.899 0.000 2.260 11 L HA 0.248 4.572 4.340 -0.027 0.000 0.289 11 L C -1.418 174.939 176.870 -0.854 0.000 1.057 11 L CA -0.145 54.312 54.840 -0.638 0.000 0.811 11 L CB 0.266 42.058 42.059 -0.445 0.000 1.184 11 L HN 0.544 nan 8.230 nan 0.000 0.429 12 W N 4.424 125.534 121.300 -0.316 0.000 2.349 12 W HA 0.678 5.325 4.660 -0.022 0.000 0.309 12 W C 0.577 176.957 176.519 -0.231 0.000 1.083 12 W CA -0.452 56.774 57.345 -0.197 0.000 1.224 12 W CB 1.731 31.095 29.460 -0.160 0.000 1.256 12 W HN 0.663 nan 8.180 nan 0.000 0.461 13 G N 1.120 109.854 108.800 -0.111 0.000 2.730 13 G HA2 0.748 4.692 3.960 -0.027 0.000 0.289 13 G HA3 0.748 4.692 3.960 -0.027 0.000 0.289 13 G C -1.185 173.858 174.900 0.237 0.000 1.341 13 G CA -0.912 44.067 45.100 -0.201 0.000 0.932 13 G HN 0.591 nan 8.290 nan 0.000 0.481 14 V N -3.193 116.944 119.914 0.371 0.000 3.001 14 V HA 0.985 5.089 4.120 -0.027 0.000 0.314 14 V C -0.073 176.299 176.094 0.464 0.000 1.099 14 V CA -0.807 61.704 62.300 0.351 0.000 0.989 14 V CB 1.346 33.302 31.823 0.220 0.000 1.040 14 V HN 1.747 nan 8.190 nan 0.000 0.434 15 A N 1.801 124.769 122.820 0.247 0.000 2.435 15 A HA 1.033 5.336 4.320 -0.027 0.000 0.304 15 A C -0.153 177.300 177.584 -0.219 0.000 1.064 15 A CA 0.004 52.136 52.037 0.158 0.000 0.727 15 A CB 1.955 21.151 19.000 0.328 0.000 1.284 15 A HN 1.958 nan 8.150 nan 0.000 0.415 16 T N -1.960 112.519 114.554 -0.126 0.000 2.754 16 T HA 0.900 5.234 4.350 -0.027 0.000 0.296 16 T C -0.470 174.236 174.700 0.009 0.000 1.205 16 T CA -0.178 61.744 62.100 -0.296 0.000 1.009 16 T CB 1.464 70.266 68.868 -0.109 0.000 1.368 16 T HN 2.244 nan 8.240 nan 0.000 0.509 17 A N 0.451 123.244 122.820 -0.046 0.000 2.475 17 A HA 0.731 5.035 4.320 -0.027 0.000 0.301 17 A C 1.189 178.753 177.584 -0.034 0.000 1.059 17 A CA -0.101 51.821 52.037 -0.191 0.000 0.710 17 A CB 1.420 19.944 19.000 -0.794 0.000 1.288 17 A HN 1.560 nan 8.150 nan 0.000 0.408 18 S N 1.158 116.925 115.700 0.112 0.000 2.368 18 S HA -0.310 4.143 4.470 -0.027 0.000 0.226 18 S C 1.654 176.370 174.600 0.193 0.000 1.044 18 S CA 2.294 60.650 58.200 0.260 0.000 1.062 18 S CB -0.865 62.576 63.200 0.402 0.000 0.931 18 S HN 1.015 nan 8.310 nan 0.000 0.440 19 Y N 2.499 122.837 120.300 0.063 0.000 2.421 19 Y HA 0.037 4.571 4.550 -0.027 0.000 0.292 19 Y C 2.594 178.383 175.900 -0.186 0.000 1.136 19 Y CA 1.405 59.499 58.100 -0.010 0.000 1.255 19 Y CB -0.367 38.145 38.460 0.086 0.000 0.991 19 Y HN 0.403 nan 8.280 nan 0.000 0.552 20 Q N -0.578 119.081 119.800 -0.234 0.000 2.311 20 Q HA -0.002 4.322 4.340 -0.027 0.000 0.203 20 Q C 1.777 177.687 176.000 -0.149 0.000 0.954 20 Q CA 1.599 57.212 55.803 -0.318 0.000 0.885 20 Q CB 0.178 28.673 28.738 -0.405 0.000 0.963 20 Q HN 0.748 nan 8.270 nan 0.000 0.471 21 I N -4.593 115.920 120.570 -0.094 0.000 4.433 21 I HA 0.169 4.322 4.170 -0.027 0.000 0.322 21 I C 1.496 177.663 176.117 0.084 0.000 1.284 21 I CA -0.018 61.279 61.300 -0.003 0.000 1.269 21 I CB 0.233 38.194 38.000 -0.064 0.000 1.219 21 I HN -0.137 nan 8.210 nan 0.000 0.436 22 E N 2.504 122.753 120.200 0.081 0.000 2.046 22 E HA 0.163 4.497 4.350 -0.027 0.000 0.190 22 E C 1.438 178.079 176.600 0.068 0.000 0.982 22 E CA 0.882 57.393 56.400 0.185 0.000 0.800 22 E CB -0.232 29.593 29.700 0.208 0.000 0.756 22 E HN 0.621 nan 8.360 nan 0.000 0.449 23 G N 0.796 109.543 108.800 -0.088 0.000 2.740 23 G HA2 -0.349 3.595 3.960 -0.027 0.000 0.250 23 G HA3 -0.349 3.595 3.960 -0.027 0.000 0.250 23 G C 0.121 174.916 174.900 -0.176 0.000 1.358 23 G CA -0.045 44.981 45.100 -0.125 0.000 0.897 23 G HN 0.296 nan 8.290 nan 0.000 0.567 24 S N -0.363 115.234 115.700 -0.172 0.000 3.550 24 S HA -0.162 4.291 4.470 -0.027 0.000 0.372 24 S C -0.442 173.930 174.600 -0.381 0.000 0.966 24 S CA 1.360 59.383 58.200 -0.296 0.000 1.229 24 S CB -0.730 62.207 63.200 -0.439 0.000 0.917 24 S HN 0.991 nan 8.310 nan 0.000 0.496 25 P HA 0.007 nan 4.420 nan 0.000 0.223 25 P C 0.877 178.063 177.300 -0.191 0.000 1.151 25 P CA 0.827 63.856 63.100 -0.118 0.000 0.787 25 P CB 0.056 31.804 31.700 0.081 0.000 0.788 26 L N -1.589 119.504 121.223 -0.215 0.000 2.728 26 L HA 0.348 4.672 4.340 -0.027 0.000 0.238 26 L C 1.130 177.901 176.870 -0.164 0.000 1.143 26 L CA -0.578 54.144 54.840 -0.198 0.000 0.937 26 L CB -0.227 41.708 42.059 -0.206 0.000 1.225 26 L HN -0.179 nan 8.230 nan 0.000 0.507 27 A N 0.107 122.788 122.820 -0.231 0.000 2.483 27 A HA 0.115 4.418 4.320 -0.027 0.000 0.238 27 A C 0.533 178.053 177.584 -0.107 0.000 1.070 27 A CA 0.015 51.939 52.037 -0.188 0.000 0.770 27 A CB -0.017 18.786 19.000 -0.329 0.000 1.008 27 A HN 0.511 nan 8.150 nan 0.000 0.497 28 D N 0.484 120.877 120.400 -0.011 0.000 2.772 28 D HA -0.193 4.430 4.640 -0.027 0.000 0.233 28 D C 0.966 177.285 176.300 0.032 0.000 1.143 28 D CA 2.458 56.484 54.000 0.043 0.000 0.700 28 D CB -1.516 39.357 40.800 0.122 0.000 1.076 28 D HN 1.975 nan 8.370 nan 0.000 0.430 29 G N -1.563 107.239 108.800 0.004 0.000 2.157 29 G HA2 -0.110 3.833 3.960 -0.027 0.000 0.248 29 G HA3 -0.110 3.833 3.960 -0.027 0.000 0.248 29 G C 0.496 175.400 174.900 0.007 0.000 0.979 29 G CA 0.620 45.725 45.100 0.009 0.000 0.650 29 G HN 1.233 nan 8.290 nan 0.000 0.529 30 A N 0.320 123.132 122.820 -0.012 0.000 2.477 30 A HA 0.685 4.988 4.320 -0.027 0.000 0.246 30 A C 1.208 178.773 177.584 -0.031 0.000 1.078 30 A CA 0.950 52.985 52.037 -0.003 0.000 0.770 30 A CB 0.441 19.424 19.000 -0.028 0.000 1.011 30 A HN 1.756 nan 8.150 nan 0.000 0.494 31 G N 1.146 109.941 108.800 -0.009 0.000 2.572 31 G HA2 0.474 4.418 3.960 -0.027 0.000 0.261 31 G HA3 0.474 4.418 3.960 -0.027 0.000 0.261 31 G C 0.253 175.124 174.900 -0.049 0.000 1.197 31 G CA -0.830 44.252 45.100 -0.031 0.000 0.870 31 G HN 0.752 nan 8.290 nan 0.000 0.548 32 M N 0.850 120.410 119.600 -0.067 0.000 2.248 32 M HA 0.182 4.645 4.480 -0.027 0.000 0.337 32 M C 0.987 177.318 176.300 0.052 0.000 1.121 32 M CA 0.038 55.281 55.300 -0.094 0.000 1.155 32 M CB 0.961 33.479 32.600 -0.136 0.000 1.514 32 M HN 0.649 nan 8.290 nan 0.000 0.452 33 S N 2.121 117.883 115.700 0.102 0.000 2.745 33 S HA 0.460 4.914 4.470 -0.027 0.000 0.292 33 S C 0.913 175.641 174.600 0.213 0.000 1.133 33 S CA -0.989 57.311 58.200 0.167 0.000 0.998 33 S CB 0.778 64.093 63.200 0.191 0.000 1.087 33 S HN 0.789 nan 8.310 nan 0.000 0.551 34 I N -2.991 117.707 120.570 0.213 0.000 2.614 34 I HA 0.088 4.242 4.170 -0.027 0.000 0.258 34 I C 1.616 177.741 176.117 0.013 0.000 1.189 34 I CA 0.767 62.166 61.300 0.164 0.000 1.462 34 I CB -0.358 37.683 38.000 0.068 0.000 1.092 34 I HN 0.626 nan 8.210 nan 0.000 0.442 35 W N 0.994 122.287 121.300 -0.012 0.000 2.518 35 W HA -0.050 4.595 4.660 -0.026 0.000 0.273 35 W C 2.668 179.138 176.519 -0.081 0.000 1.247 35 W CA 1.487 58.746 57.345 -0.143 0.000 1.288 35 W CB -0.306 28.821 29.460 -0.556 0.000 1.107 35 W HN 0.288 nan 8.180 nan 0.000 0.586 36 H N -0.150 118.964 119.070 0.073 0.000 2.293 36 H HA -0.185 4.355 4.556 -0.027 0.000 0.300 36 H C 2.452 177.920 175.328 0.234 0.000 1.082 36 H CA 3.082 59.287 56.048 0.262 0.000 1.308 36 H CB -0.382 29.485 29.762 0.176 0.000 1.375 36 H HN -0.013 nan 8.280 nan 0.000 0.495 37 T N -2.134 112.489 114.554 0.115 0.000 2.821 37 T HA -0.185 4.149 4.350 -0.027 0.000 0.267 37 T C 2.006 176.732 174.700 0.044 0.000 1.046 37 T CA 1.174 63.246 62.100 -0.047 0.000 1.139 37 T CB -0.826 67.853 68.868 -0.315 0.000 0.871 37 T HN 0.320 nan 8.240 nan 0.000 0.454 38 F N 3.197 123.090 119.950 -0.094 0.000 2.113 38 F HA -0.053 4.458 4.527 -0.027 0.000 0.297 38 F C 2.716 178.490 175.800 -0.044 0.000 1.103 38 F CA 1.676 59.583 58.000 -0.156 0.000 1.248 38 F CB -0.445 38.282 39.000 -0.456 0.000 0.999 38 F HN 0.342 nan 8.300 nan 0.000 0.475 39 S N -1.511 114.293 115.700 0.173 0.000 2.428 39 S HA -0.182 4.272 4.470 -0.027 0.000 0.230 39 S C 1.805 176.329 174.600 -0.126 0.000 1.014 39 S CA 1.071 59.347 58.200 0.126 0.000 0.957 39 S CB -0.974 62.439 63.200 0.355 0.000 0.784 39 S HN 0.525 nan 8.310 nan 0.000 0.499 40 H N 1.418 120.421 119.070 -0.112 0.000 2.556 40 H HA 0.184 4.724 4.556 -0.027 0.000 0.268 40 H C -0.120 175.126 175.328 -0.136 0.000 0.996 40 H CA 0.722 56.674 56.048 -0.161 0.000 1.157 40 H CB -0.103 29.487 29.762 -0.286 0.000 1.355 40 H HN 0.382 nan 8.280 nan 0.000 0.597 41 T N 3.761 118.262 114.554 -0.089 0.000 2.728 41 T HA 0.195 4.529 4.350 -0.027 0.000 0.296 41 T C -2.300 172.313 174.700 -0.145 0.000 0.940 41 T CA -1.365 60.661 62.100 -0.123 0.000 1.013 41 T CB 1.545 70.303 68.868 -0.184 0.000 0.912 41 T HN 0.081 nan 8.240 nan 0.000 0.484 42 P HA 0.265 nan 4.420 nan 0.000 0.265 42 P C 1.077 178.323 177.300 -0.091 0.000 1.193 42 P CA 0.711 63.766 63.100 -0.074 0.000 0.765 42 P CB 0.405 32.080 31.700 -0.042 0.000 0.823 43 G N 2.790 111.544 108.800 -0.077 0.000 2.213 43 G HA2 -0.253 3.691 3.960 -0.027 0.000 0.236 43 G HA3 -0.253 3.691 3.960 -0.027 0.000 0.236 43 G C 1.159 176.001 174.900 -0.096 0.000 0.991 43 G CA -0.012 45.049 45.100 -0.066 0.000 0.629 43 G HN 0.475 nan 8.290 nan 0.000 0.517 44 N N -0.270 118.309 118.700 -0.202 0.000 2.368 44 N HA 0.224 4.948 4.740 -0.027 0.000 0.176 44 N C 0.691 176.158 175.510 -0.071 0.000 1.021 44 N CA 1.338 54.186 53.050 -0.336 0.000 0.888 44 N CB 0.428 38.270 38.487 -1.076 0.000 0.995 44 N HN 0.430 nan 8.380 nan 0.000 0.437 45 V N 1.107 121.026 119.914 0.008 0.000 2.680 45 V HA 0.246 4.350 4.120 -0.027 0.000 0.309 45 V C 0.363 176.512 176.094 0.091 0.000 1.052 45 V CA -1.238 61.152 62.300 0.150 0.000 0.908 45 V CB 2.666 34.663 31.823 0.290 0.000 1.001 45 V HN -0.076 nan 8.190 nan 0.000 0.431 46 K N 3.108 123.558 120.400 0.083 0.000 2.489 46 K HA 0.035 4.339 4.320 -0.027 0.000 0.278 46 K C 0.556 177.191 176.600 0.058 0.000 1.000 46 K CA 0.432 56.752 56.287 0.055 0.000 1.012 46 K CB 0.036 32.558 32.500 0.037 0.000 0.903 46 K HN 0.817 nan 8.250 nan 0.000 0.485 47 N N 1.415 120.143 118.700 0.047 0.000 2.753 47 N HA -0.203 4.521 4.740 -0.027 0.000 0.251 47 N C 0.524 176.064 175.510 0.051 0.000 1.097 47 N CA 1.269 54.347 53.050 0.048 0.000 0.786 47 N CB -1.628 36.894 38.487 0.059 0.000 1.137 47 N HN 1.010 nan 8.380 nan 0.000 0.566 48 G N -0.209 108.618 108.800 0.045 0.000 2.258 48 G HA2 -0.330 3.613 3.960 -0.027 0.000 0.274 48 G HA3 -0.330 3.613 3.960 -0.027 0.000 0.274 48 G C -0.190 174.744 174.900 0.056 0.000 1.021 48 G CA 0.644 45.762 45.100 0.030 0.000 0.798 48 G HN 0.541 nan 8.290 nan 0.000 0.507 49 D N 0.253 120.736 120.400 0.138 0.000 2.382 49 D HA 0.523 5.147 4.640 -0.027 0.000 0.240 49 D C 1.183 177.640 176.300 0.262 0.000 1.146 49 D CA 1.292 55.440 54.000 0.246 0.000 0.897 49 D CB 1.142 42.144 40.800 0.338 0.000 1.197 49 D HN 0.593 nan 8.370 nan 0.000 0.432 50 T N -3.101 111.544 114.554 0.153 0.000 2.804 50 T HA 0.595 4.928 4.350 -0.027 0.000 0.290 50 T C 0.717 175.152 174.700 -0.441 0.000 1.099 50 T CA -0.863 61.149 62.100 -0.146 0.000 1.011 50 T CB 1.470 70.137 68.868 -0.335 0.000 1.291 50 T HN 0.175 nan 8.240 nan 0.000 0.523 51 G N -0.155 108.207 108.800 -0.730 0.000 3.440 51 G HA2 0.219 4.163 3.960 -0.027 0.000 0.263 51 G HA3 0.219 4.163 3.960 -0.027 0.000 0.263 51 G C 0.407 175.046 174.900 -0.435 0.000 1.236 51 G CA -0.234 44.275 45.100 -0.985 0.000 0.927 51 G HN 0.715 nan 8.290 nan 0.000 0.530 52 D N 0.059 120.374 120.400 -0.141 0.000 2.117 52 D HA -0.089 4.535 4.640 -0.027 0.000 0.197 52 D C 2.371 178.631 176.300 -0.067 0.000 0.987 52 D CA 0.925 54.922 54.000 -0.006 0.000 0.829 52 D CB 0.403 41.246 40.800 0.072 0.000 0.961 52 D HN 0.271 nan 8.370 nan 0.000 0.460 53 V N -0.658 119.197 119.914 -0.099 0.000 2.948 53 V HA 0.359 4.462 4.120 -0.027 0.000 0.234 53 V C 1.367 177.404 176.094 -0.096 0.000 1.205 53 V CA 0.637 62.882 62.300 -0.092 0.000 1.234 53 V CB -0.134 31.629 31.823 -0.102 0.000 1.020 53 V HN 0.295 nan 8.190 nan 0.000 0.491 54 A N 0.192 122.930 122.820 -0.136 0.000 5.308 54 A HA -0.394 3.910 4.320 -0.027 0.000 0.321 54 A C 1.486 179.078 177.584 0.014 0.000 1.849 54 A CA 2.096 54.118 52.037 -0.026 0.000 0.713 54 A CB -2.043 16.964 19.000 0.011 0.000 1.360 54 A HN 0.663 nan 8.150 nan 0.000 0.384 55 C N -0.121 119.256 119.300 0.128 0.000 2.791 55 C HA 0.468 4.912 4.460 -0.027 0.000 0.270 55 C C 0.983 176.055 174.990 0.137 0.000 1.257 55 C CA 0.962 60.084 59.018 0.174 0.000 1.699 55 C CB -0.888 26.953 27.740 0.170 0.000 1.904 55 C HN 1.076 nan 8.230 nan 0.000 0.603 56 D N 0.385 120.854 120.400 0.114 0.000 2.751 56 D HA -0.267 4.357 4.640 -0.027 0.000 0.233 56 D C 0.612 177.032 176.300 0.199 0.000 1.149 56 D CA 0.994 55.068 54.000 0.124 0.000 0.682 56 D CB -1.614 39.231 40.800 0.075 0.000 1.068 56 D HN 0.761 nan 8.370 nan 0.000 0.429 57 H N -1.494 117.674 119.070 0.163 0.000 2.521 57 H HA -0.072 4.468 4.556 -0.027 0.000 0.286 57 H C 1.660 177.236 175.328 0.413 0.000 1.034 57 H CA 1.601 57.797 56.048 0.248 0.000 1.278 57 H CB -0.109 29.793 29.762 0.233 0.000 1.386 57 H HN 0.436 nan 8.280 nan 0.000 0.567 58 Y N 0.477 120.890 120.300 0.189 0.000 2.256 58 Y HA -0.189 4.344 4.550 -0.027 0.000 0.288 58 Y C 1.500 177.510 175.900 0.183 0.000 1.155 58 Y CA 1.751 59.830 58.100 -0.034 0.000 1.203 58 Y CB 0.012 38.310 38.460 -0.269 0.000 0.980 58 Y HN 0.361 nan 8.280 nan 0.000 0.530 59 N N -0.841 117.988 118.700 0.215 0.000 2.407 59 N HA 0.073 4.797 4.740 -0.027 0.000 0.182 59 N C 0.925 176.442 175.510 0.012 0.000 1.079 59 N CA 0.413 53.543 53.050 0.134 0.000 0.882 59 N CB 0.107 38.644 38.487 0.084 0.000 1.106 59 N HN 0.320 nan 8.380 nan 0.000 0.461 60 R N 1.034 121.525 120.500 -0.014 0.000 2.466 60 R HA 0.132 4.455 4.340 -0.027 0.000 0.279 60 R C 1.556 177.683 176.300 -0.288 0.000 0.976 60 R CA -0.256 55.747 56.100 -0.161 0.000 1.081 60 R CB -0.080 30.191 30.300 -0.049 0.000 1.215 60 R HN 0.363 nan 8.270 nan 0.000 0.546 61 W N 1.211 122.280 121.300 -0.384 0.000 2.358 61 W HA -0.137 4.506 4.660 -0.028 0.000 0.303 61 W C 1.159 177.498 176.519 -0.300 0.000 1.208 61 W CA 0.699 57.663 57.345 -0.635 0.000 1.274 61 W CB -0.636 28.385 29.460 -0.731 0.000 1.138 61 W HN 0.006 nan 8.180 nan 0.000 0.515 62 K N 1.288 120.961 120.400 -1.211 0.000 2.002 62 K HA -0.216 4.087 4.320 -0.027 0.000 0.209 62 K C 2.676 179.018 176.600 -0.430 0.000 1.048 62 K CA 2.831 58.585 56.287 -0.888 0.000 0.930 62 K CB -0.476 31.314 32.500 -1.184 0.000 0.714 62 K HN 0.182 nan 8.250 nan 0.000 0.438 63 E N 1.913 121.871 120.200 -0.403 0.000 2.068 63 E HA -0.304 4.029 4.350 -0.027 0.000 0.207 63 E C 1.667 178.176 176.600 -0.152 0.000 1.032 63 E CA 2.267 58.531 56.400 -0.228 0.000 0.839 63 E CB -1.171 nan 29.700 nan 0.000 0.758 63 E HN 0.473 nan 8.360 nan 0.000 0.457 64 D N 0.009 120.343 120.400 -0.111 0.000 2.144 64 D HA -0.051 4.573 4.640 -0.027 0.000 0.199 64 D C 2.056 178.295 176.300 -0.100 0.000 0.984 64 D CA 1.136 55.110 54.000 -0.043 0.000 0.834 64 D CB -0.284 40.596 40.800 0.133 0.000 0.955 64 D HN 0.569 nan 8.370 nan 0.000 0.465 65 I N 0.933 121.443 120.570 -0.100 0.000 2.394 65 I HA -0.203 3.951 4.170 -0.027 0.000 0.251 65 I C 2.047 178.102 176.117 -0.104 0.000 1.136 65 I CA 0.978 62.203 61.300 -0.125 0.000 1.425 65 I CB -0.185 37.786 38.000 -0.049 0.000 1.079 65 I HN -0.031 nan 8.210 nan 0.000 0.425 66 E N 0.875 121.014 120.200 -0.102 0.000 2.204 66 E HA -0.161 4.173 4.350 -0.027 0.000 0.194 66 E C 2.223 178.782 176.600 -0.068 0.000 0.989 66 E CA 0.997 57.348 56.400 -0.082 0.000 0.824 66 E CB 0.028 29.671 29.700 -0.095 0.000 0.756 66 E HN 0.526 nan 8.360 nan 0.000 0.477 67 I N 0.767 121.290 120.570 -0.078 0.000 2.286 67 I HA -0.237 3.917 4.170 -0.027 0.000 0.245 67 I C 2.235 178.317 176.117 -0.059 0.000 1.104 67 I CA 0.897 62.158 61.300 -0.066 0.000 1.397 67 I CB -0.271 37.684 38.000 -0.075 0.000 1.072 67 I HN 0.106 nan 8.210 nan 0.000 0.417 68 I N 1.092 121.612 120.570 -0.083 0.000 2.127 68 I HA -0.336 3.818 4.170 -0.027 0.000 0.241 68 I C 2.678 178.780 176.117 -0.026 0.000 1.075 68 I CA 1.909 63.172 61.300 -0.060 0.000 1.334 68 I CB -0.603 37.326 38.000 -0.119 0.000 1.040 68 I HN 0.323 nan 8.210 nan 0.000 0.405 69 E N 2.080 122.259 120.200 -0.034 0.000 2.038 69 E HA -0.313 4.021 4.350 -0.027 0.000 0.195 69 E C 2.420 179.013 176.600 -0.012 0.000 1.000 69 E CA 2.470 58.859 56.400 -0.017 0.000 0.803 69 E CB -0.200 29.486 29.700 -0.022 0.000 0.750 69 E HN 0.378 nan 8.360 nan 0.000 0.448 70 K N 1.060 121.450 120.400 -0.016 0.000 2.152 70 K HA -0.092 4.212 4.320 -0.027 0.000 0.206 70 K C 2.134 178.739 176.600 0.008 0.000 1.048 70 K CA 1.768 58.053 56.287 -0.002 0.000 0.933 70 K CB -1.036 31.464 32.500 0.000 0.000 0.721 70 K HN 0.302 nan 8.250 nan 0.000 0.447 71 L N -1.100 120.123 121.223 0.000 0.000 2.492 71 L HA 0.181 4.504 4.340 -0.027 0.000 0.223 71 L C 1.952 178.811 176.870 -0.018 0.000 1.132 71 L CA 0.582 55.424 54.840 0.004 0.000 0.850 71 L CB -0.031 42.036 42.059 0.013 0.000 0.966 71 L HN 0.618 nan 8.230 nan 0.000 0.454 72 G N 0.238 109.030 108.800 -0.013 0.000 2.155 72 G HA2 -0.273 3.670 3.960 -0.027 0.000 0.257 72 G HA3 -0.273 3.670 3.960 -0.027 0.000 0.257 72 G C 0.392 175.281 174.900 -0.019 0.000 0.983 72 G CA 0.218 45.306 45.100 -0.020 0.000 0.676 72 G HN 0.127 nan 8.290 nan 0.000 0.528 73 V N 0.117 120.033 119.914 0.003 0.000 2.694 73 V HA 0.405 4.509 4.120 -0.027 0.000 0.306 73 V C 1.817 177.951 176.094 0.066 0.000 1.054 73 V CA 1.949 64.276 62.300 0.045 0.000 1.161 73 V CB 0.899 32.810 31.823 0.146 0.000 0.916 73 V HN 0.774 nan 8.190 nan 0.000 0.490 74 K N 2.838 123.283 120.400 0.075 0.000 2.356 74 K HA 0.687 4.991 4.320 -0.027 0.000 0.195 74 K C 0.596 177.243 176.600 0.079 0.000 1.037 74 K CA 0.920 57.248 56.287 0.069 0.000 1.014 74 K CB 0.322 32.862 32.500 0.066 0.000 0.815 74 K HN 1.121 nan 8.250 nan 0.000 0.507 75 A N -0.436 122.427 122.820 0.071 0.000 2.498 75 A HA 0.690 4.994 4.320 -0.027 0.000 0.298 75 A C -1.868 175.915 177.584 0.332 0.000 1.075 75 A CA -0.627 51.493 52.037 0.139 0.000 0.714 75 A CB 1.134 20.084 19.000 -0.085 0.000 1.299 75 A HN 0.507 nan 8.150 nan 0.000 0.407 76 Y N 1.519 121.997 120.300 0.297 0.000 2.327 76 Y HA 0.527 5.061 4.550 -0.027 0.000 0.325 76 Y C -0.067 176.080 175.900 0.412 0.000 0.999 76 Y CA -0.953 57.351 58.100 0.341 0.000 1.195 76 Y CB 1.231 39.848 38.460 0.262 0.000 1.132 76 Y HN 0.746 nan 8.280 nan 0.000 0.455 77 R N 7.423 128.014 120.500 0.151 0.000 2.196 77 R HA 0.436 4.760 4.340 -0.027 0.000 0.340 77 R C -1.579 174.476 176.300 -0.408 0.000 1.043 77 R CA -0.190 55.774 56.100 -0.226 0.000 0.883 77 R CB 0.017 30.017 30.300 -0.501 0.000 1.078 77 R HN 0.568 nan 8.270 nan 0.000 0.462 78 F N 0.885 120.466 119.950 -0.615 0.000 2.620 78 F HA 0.621 5.131 4.527 -0.028 0.000 0.320 78 F C -0.742 174.919 175.800 -0.232 0.000 1.069 78 F CA -1.177 56.504 58.000 -0.532 0.000 0.953 78 F CB 1.283 39.833 39.000 -0.749 0.000 1.322 78 F HN 0.343 nan 8.300 nan 0.000 0.479 79 S N 1.276 116.975 115.700 -0.002 0.000 2.621 79 S HA 0.788 5.242 4.470 -0.027 0.000 0.302 79 S C -0.922 173.715 174.600 0.062 0.000 1.093 79 S CA -0.724 57.461 58.200 -0.024 0.000 1.017 79 S CB 1.412 64.668 63.200 0.093 0.000 1.077 79 S HN 0.711 nan 8.310 nan 0.000 0.517 80 I N 2.192 122.742 120.570 -0.034 0.000 2.354 80 I HA 0.294 4.447 4.170 -0.027 0.000 0.292 80 I C 0.326 176.592 176.117 0.248 0.000 0.989 80 I CA -0.479 60.713 61.300 -0.179 0.000 1.188 80 I CB 1.965 39.795 38.000 -0.284 0.000 1.342 80 I HN 0.784 nan 8.210 nan 0.000 0.457 81 S N 6.877 122.819 115.700 0.404 0.000 2.423 81 S HA -0.011 4.443 4.470 -0.027 0.000 0.302 81 S C 0.968 175.866 174.600 0.497 0.000 1.143 81 S CA -0.403 58.087 58.200 0.482 0.000 1.080 81 S CB 0.103 63.601 63.200 0.496 0.000 1.081 81 S HN 0.714 nan 8.310 nan 0.000 0.522 82 W N 7.359 128.782 121.300 0.205 0.000 2.290 82 W HA -0.101 4.543 4.660 -0.027 0.000 0.323 82 W C -1.369 175.123 176.519 -0.046 0.000 1.260 82 W CA 1.790 59.029 57.345 -0.177 0.000 1.266 82 W CB -1.772 27.420 29.460 -0.446 0.000 1.149 82 W HN 0.628 nan 8.180 nan 0.000 0.482 83 P HA -0.096 nan 4.420 nan 0.000 0.237 83 P C 1.411 178.816 177.300 0.176 0.000 1.178 83 P CA 1.385 64.564 63.100 0.131 0.000 0.766 83 P CB -0.290 31.439 31.700 0.049 0.000 0.876 84 R N -0.498 120.161 120.500 0.265 0.000 2.092 84 R HA -0.021 4.303 4.340 -0.027 0.000 0.231 84 R C 2.082 178.566 176.300 0.306 0.000 1.119 84 R CA 1.017 57.282 56.100 0.275 0.000 0.970 84 R CB -0.404 30.128 30.300 0.386 0.000 0.864 84 R HN 0.210 nan 8.270 nan 0.000 0.440 85 I N 0.340 121.133 120.570 0.371 0.000 2.429 85 I HA -0.021 4.133 4.170 -0.027 0.000 0.247 85 I C 0.885 177.159 176.117 0.263 0.000 1.099 85 I CA 0.990 62.501 61.300 0.352 0.000 1.422 85 I CB -0.341 37.923 38.000 0.440 0.000 1.112 85 I HN 0.028 nan 8.210 nan 0.000 0.430 86 L N 1.524 122.916 121.223 0.281 0.000 2.417 86 L HA 0.280 4.604 4.340 -0.027 0.000 0.259 86 L C -1.784 175.153 176.870 0.113 0.000 1.023 86 L CA -1.191 53.772 54.840 0.205 0.000 0.901 86 L CB 1.793 44.023 42.059 0.284 0.000 1.227 86 L HN -0.146 nan 8.230 nan 0.000 0.454 87 P HA -0.157 nan 4.420 nan 0.000 0.218 87 P C 0.612 177.885 177.300 -0.045 0.000 1.148 87 P CA 1.273 64.383 63.100 0.017 0.000 0.822 87 P CB 0.306 32.017 31.700 0.019 0.000 0.784 88 E N -1.730 118.434 120.200 -0.059 0.000 2.437 88 E HA 0.203 4.536 4.350 -0.027 0.000 0.189 88 E C 1.421 177.887 176.600 -0.224 0.000 1.054 88 E CA 0.387 56.712 56.400 -0.126 0.000 0.874 88 E CB -0.321 29.320 29.700 -0.098 0.000 1.011 88 E HN 0.154 nan 8.360 nan 0.000 0.474 89 G N 1.772 110.439 108.800 -0.221 0.000 2.550 89 G HA2 -0.358 3.585 3.960 -0.027 0.000 0.233 89 G HA3 -0.358 3.585 3.960 -0.027 0.000 0.233 89 G C 0.733 175.646 174.900 0.023 0.000 1.170 89 G CA 0.928 45.836 45.100 -0.320 0.000 0.693 89 G HN 0.452 nan 8.290 nan 0.000 0.512 90 T N -3.049 111.463 114.554 -0.071 0.000 2.887 90 T HA 0.843 5.177 4.350 -0.027 0.000 0.292 90 T C 1.229 175.935 174.700 0.010 0.000 1.087 90 T CA 0.832 62.946 62.100 0.024 0.000 1.009 90 T CB 1.894 70.738 68.868 -0.040 0.000 1.203 90 T HN 2.326 nan 8.240 nan 0.000 0.518 91 G N 1.635 110.457 108.800 0.037 0.000 2.742 91 G HA2 -0.229 3.714 3.960 -0.027 0.000 0.255 91 G HA3 -0.229 3.714 3.960 -0.027 0.000 0.255 91 G C -0.056 174.864 174.900 0.033 0.000 1.322 91 G CA 0.048 45.162 45.100 0.022 0.000 0.967 91 G HN 1.051 nan 8.290 nan 0.000 0.556 92 R N 0.606 121.121 120.500 0.025 0.000 2.449 92 R HA 0.443 4.767 4.340 -0.027 0.000 0.296 92 R C 0.134 176.466 176.300 0.053 0.000 1.047 92 R CA -0.029 56.090 56.100 0.032 0.000 1.018 92 R CB 0.373 30.687 30.300 0.022 0.000 0.962 92 R HN 0.490 nan 8.270 nan 0.000 0.428 93 V N 4.731 124.677 119.914 0.055 0.000 2.546 93 V HA 0.089 4.192 4.120 -0.027 0.000 0.284 93 V C 0.171 176.314 176.094 0.082 0.000 1.050 93 V CA -0.639 61.706 62.300 0.075 0.000 0.981 93 V CB 1.241 33.097 31.823 0.055 0.000 0.990 93 V HN 0.767 nan 8.190 nan 0.000 0.474 94 N N 3.164 121.932 118.700 0.112 0.000 2.500 94 N HA 0.154 4.878 4.740 -0.027 0.000 0.236 94 N C 0.757 176.348 175.510 0.135 0.000 1.022 94 N CA -0.254 52.865 53.050 0.115 0.000 0.935 94 N CB 1.423 39.987 38.487 0.127 0.000 1.147 94 N HN 0.650 nan 8.380 nan 0.000 0.512 95 Q N 3.134 122.999 119.800 0.108 0.000 2.096 95 Q HA -0.138 4.186 4.340 -0.027 0.000 0.204 95 Q C 0.986 177.068 176.000 0.138 0.000 0.982 95 Q CA 1.885 57.755 55.803 0.112 0.000 0.850 95 Q CB 0.111 28.898 28.738 0.081 0.000 0.901 95 Q HN 0.478 nan 8.270 nan 0.000 0.422 96 K N -0.777 119.700 120.400 0.128 0.000 2.152 96 K HA -0.047 4.256 4.320 -0.027 0.000 0.206 96 K C 1.789 178.505 176.600 0.194 0.000 1.048 96 K CA 1.290 57.659 56.287 0.137 0.000 0.933 96 K CB -0.802 31.770 32.500 0.119 0.000 0.721 96 K HN 0.413 nan 8.250 nan 0.000 0.447 97 G N 0.246 109.187 108.800 0.235 0.000 2.394 97 G HA2 -0.186 3.758 3.960 -0.027 0.000 0.214 97 G HA3 -0.186 3.758 3.960 -0.027 0.000 0.214 97 G C 1.452 176.621 174.900 0.449 0.000 1.176 97 G CA 0.476 45.783 45.100 0.344 0.000 0.786 97 G HN 0.163 nan 8.290 nan 0.000 0.533 98 L N 0.618 122.077 121.223 0.393 0.000 2.013 98 L HA -0.137 4.186 4.340 -0.027 0.000 0.212 98 L C 2.629 179.737 176.870 0.397 0.000 1.073 98 L CA 1.499 56.623 54.840 0.473 0.000 0.753 98 L CB -0.462 41.758 42.059 0.268 0.000 0.890 98 L HN 0.135 nan 8.230 nan 0.000 0.432 99 D N -0.277 120.260 120.400 0.227 0.000 2.104 99 D HA -0.244 4.380 4.640 -0.027 0.000 0.194 99 D C 1.877 178.165 176.300 -0.019 0.000 0.994 99 D CA 1.277 55.341 54.000 0.106 0.000 0.830 99 D CB -0.394 40.451 40.800 0.074 0.000 0.959 99 D HN 0.219 nan 8.370 nan 0.000 0.452 100 F N 0.485 120.315 119.950 -0.201 0.000 2.126 100 F HA -0.269 4.242 4.527 -0.027 0.000 0.299 100 F C 1.910 177.330 175.800 -0.634 0.000 1.096 100 F CA 1.374 59.059 58.000 -0.524 0.000 1.255 100 F CB -0.432 38.238 39.000 -0.550 0.000 0.997 100 F HN -0.033 nan 8.300 nan 0.000 0.479 101 Y N -0.142 119.979 120.300 -0.297 0.000 2.365 101 Y HA -0.060 4.473 4.550 -0.028 0.000 0.293 101 Y C 2.426 177.999 175.900 -0.546 0.000 1.119 101 Y CA 1.017 58.807 58.100 -0.516 0.000 1.203 101 Y CB -1.093 37.155 38.460 -0.353 0.000 1.026 101 Y HN 0.029 nan 8.280 nan 0.000 0.549 102 N N 0.537 119.121 118.700 -0.193 0.000 2.069 102 N HA -0.158 4.566 4.740 -0.027 0.000 0.191 102 N C 1.850 177.249 175.510 -0.185 0.000 1.031 102 N CA 1.299 54.292 53.050 -0.095 0.000 0.852 102 N CB -0.306 38.255 38.487 0.123 0.000 1.018 102 N HN 0.348 nan 8.380 nan 0.000 0.423 103 R N 0.523 120.836 120.500 -0.311 0.000 2.096 103 R HA -0.073 4.251 4.340 -0.027 0.000 0.240 103 R C 2.319 178.334 176.300 -0.475 0.000 1.139 103 R CA 1.079 56.934 56.100 -0.408 0.000 0.952 103 R CB -0.466 29.435 30.300 -0.666 0.000 0.854 103 R HN 0.282 nan 8.270 nan 0.000 0.436 104 I N 0.543 120.685 120.570 -0.712 0.000 2.252 104 I HA -0.267 3.887 4.170 -0.027 0.000 0.245 104 I C 2.318 178.290 176.117 -0.242 0.000 1.102 104 I CA 1.227 62.227 61.300 -0.500 0.000 1.385 104 I CB -0.182 37.394 38.000 -0.706 0.000 1.064 104 I HN 0.123 nan 8.210 nan 0.000 0.414 105 I N 0.639 121.079 120.570 -0.216 0.000 2.163 105 I HA -0.336 3.817 4.170 -0.027 0.000 0.243 105 I C 2.103 178.212 176.117 -0.012 0.000 1.085 105 I CA 1.488 62.748 61.300 -0.067 0.000 1.347 105 I CB -0.433 37.520 38.000 -0.078 0.000 1.044 105 I HN 0.245 nan 8.210 nan 0.000 0.408 106 D N 0.320 120.706 120.400 -0.025 0.000 2.084 106 D HA -0.144 4.480 4.640 -0.027 0.000 0.194 106 D C 2.229 178.552 176.300 0.039 0.000 0.990 106 D CA 1.782 55.793 54.000 0.020 0.000 0.826 106 D CB -0.617 40.196 40.800 0.020 0.000 0.971 106 D HN 0.256 nan 8.370 nan 0.000 0.453 107 T N 1.555 116.140 114.554 0.052 0.000 2.665 107 T HA -0.154 4.180 4.350 -0.027 0.000 0.268 107 T C 2.256 176.991 174.700 0.060 0.000 1.035 107 T CA 0.824 62.974 62.100 0.082 0.000 1.151 107 T CB -0.459 68.516 68.868 0.177 0.000 0.862 107 T HN 0.116 nan 8.240 nan 0.000 0.438 108 L N -0.193 121.065 121.223 0.057 0.000 2.046 108 L HA -0.092 4.232 4.340 -0.027 0.000 0.208 108 L C 2.441 179.358 176.870 0.078 0.000 1.077 108 L CA 0.881 55.767 54.840 0.077 0.000 0.747 108 L CB -0.532 41.600 42.059 0.123 0.000 0.896 108 L HN 0.189 nan 8.230 nan 0.000 0.432 109 L N -0.164 121.101 121.223 0.071 0.000 2.027 109 L HA -0.210 4.113 4.340 -0.027 0.000 0.206 109 L C 2.858 179.761 176.870 0.056 0.000 1.074 109 L CA 1.778 56.658 54.840 0.067 0.000 0.745 109 L CB -0.737 41.360 42.059 0.064 0.000 0.898 109 L HN 0.192 nan 8.230 nan 0.000 0.433 110 E N -0.156 120.074 120.200 0.049 0.000 2.331 110 E HA -0.226 4.108 4.350 -0.027 0.000 0.199 110 E C 1.763 178.384 176.600 0.035 0.000 1.008 110 E CA 1.298 57.722 56.400 0.040 0.000 0.843 110 E CB -0.238 29.485 29.700 0.038 0.000 0.761 110 E HN 0.573 nan 8.360 nan 0.000 0.507 111 K N -1.786 118.638 120.400 0.039 0.000 2.374 111 K HA 0.301 4.605 4.320 -0.027 0.000 0.202 111 K C 1.206 177.830 176.600 0.040 0.000 1.040 111 K CA 0.374 56.680 56.287 0.032 0.000 1.085 111 K CB 0.976 33.490 32.500 0.023 0.000 0.873 111 K HN 0.302 nan 8.250 nan 0.000 0.539 112 G N 2.370 111.201 108.800 0.050 0.000 2.160 112 G HA2 -0.262 3.681 3.960 -0.027 0.000 0.251 112 G HA3 -0.262 3.681 3.960 -0.027 0.000 0.251 112 G C 0.013 174.956 174.900 0.072 0.000 1.008 112 G CA 0.052 45.186 45.100 0.057 0.000 0.724 112 G HN 0.273 nan 8.290 nan 0.000 0.514 113 I N 1.247 121.868 120.570 0.085 0.000 2.331 113 I HA 0.306 4.460 4.170 -0.027 0.000 0.292 113 I C 0.628 176.839 176.117 0.156 0.000 0.998 113 I CA -0.603 60.768 61.300 0.118 0.000 1.267 113 I CB 1.514 39.588 38.000 0.122 0.000 1.386 113 I HN -0.040 nan 8.210 nan 0.000 0.476 114 T N 8.138 122.799 114.554 0.179 0.000 2.752 114 T HA 0.200 4.534 4.350 -0.027 0.000 0.295 114 T C -2.291 172.591 174.700 0.303 0.000 0.923 114 T CA -0.939 61.289 62.100 0.214 0.000 1.112 114 T CB 0.275 69.281 68.868 0.231 0.000 0.884 114 T HN 0.387 nan 8.240 nan 0.000 0.525 115 P HA 0.298 nan 4.420 nan 0.000 0.282 115 P C -0.979 176.376 177.300 0.092 0.000 1.262 115 P CA -0.474 62.769 63.100 0.239 0.000 0.773 115 P CB 0.329 32.134 31.700 0.176 0.000 0.879 116 F N 2.855 122.681 119.950 -0.207 0.000 2.347 116 F HA 0.212 4.724 4.527 -0.026 0.000 0.366 116 F C 0.221 175.620 175.800 -0.667 0.000 1.107 116 F CA -0.820 56.936 58.000 -0.407 0.000 1.058 116 F CB 1.292 40.059 39.000 -0.388 0.000 1.236 116 F HN 0.007 nan 8.300 nan 0.000 0.456 117 V N 3.402 122.859 119.914 -0.762 0.000 2.406 117 V HA 0.265 4.368 4.120 -0.027 0.000 0.272 117 V C 0.174 175.994 176.094 -0.456 0.000 1.043 117 V CA -0.503 61.238 62.300 -0.932 0.000 0.915 117 V CB 1.357 32.471 31.823 -1.182 0.000 0.988 117 V HN 0.659 nan 8.190 nan 0.000 0.466 118 T N 6.898 121.243 114.554 -0.349 0.000 2.727 118 T HA 0.374 4.708 4.350 -0.027 0.000 0.298 118 T C 1.397 176.118 174.700 0.035 0.000 0.942 118 T CA -0.138 61.913 62.100 -0.082 0.000 0.997 118 T CB 0.800 69.661 68.868 -0.010 0.000 0.917 118 T HN 0.417 nan 8.240 nan 0.000 0.487 119 I N 1.781 122.449 120.570 0.164 0.000 2.179 119 I HA -0.098 4.056 4.170 -0.027 0.000 0.242 119 I C 0.441 176.862 176.117 0.506 0.000 1.088 119 I CA 1.311 62.746 61.300 0.225 0.000 1.357 119 I CB 0.077 38.146 38.000 0.116 0.000 1.051 119 I HN 0.554 nan 8.210 nan 0.000 0.409 120 Y N -0.030 120.524 120.300 0.422 0.000 2.332 120 Y HA 0.337 4.871 4.550 -0.027 0.000 0.326 120 Y C -0.341 175.786 175.900 0.378 0.000 0.978 120 Y CA -0.989 57.436 58.100 0.542 0.000 1.205 120 Y CB 0.594 39.458 38.460 0.675 0.000 1.131 120 Y HN 0.034 nan 8.280 nan 0.000 0.462 121 H N 6.275 125.217 119.070 -0.214 0.000 2.551 121 H HA 0.214 4.753 4.556 -0.028 0.000 0.238 121 H C -0.806 174.253 175.328 -0.448 0.000 1.345 121 H CA -0.156 55.652 56.048 -0.400 0.000 1.105 121 H CB 0.057 29.657 29.762 -0.269 0.000 1.805 121 H HN 0.841 nan 8.280 nan 0.000 0.553 122 W N -0.249 120.504 121.300 -0.913 0.000 1.124 122 W HA -0.208 4.436 4.660 -0.026 0.000 0.238 122 W C -0.363 176.187 176.519 0.052 0.000 0.984 122 W CA 0.602 57.680 57.345 -0.446 0.000 0.381 122 W CB -2.060 27.233 29.460 -0.278 0.000 1.990 122 W HN 0.555 nan 8.180 nan 0.000 1.123 123 D N 1.553 122.109 120.400 0.260 0.000 2.741 123 D HA 0.401 5.025 4.640 -0.027 0.000 0.233 123 D C 0.327 176.898 176.300 0.452 0.000 1.160 123 D CA -0.276 53.972 54.000 0.413 0.000 1.003 123 D CB -0.385 40.637 40.800 0.369 0.000 1.064 123 D HN 0.097 nan 8.370 nan 0.000 0.503 124 L N 1.101 122.659 121.223 0.559 0.000 2.485 124 L HA 0.234 4.558 4.340 -0.027 0.000 0.275 124 L C -2.350 174.515 176.870 -0.008 0.000 1.207 124 L CA -1.223 53.822 54.840 0.340 0.000 0.855 124 L CB 0.247 42.478 42.059 0.286 0.000 1.114 124 L HN -0.006 nan 8.230 nan 0.000 0.485 125 P HA -0.065 nan 4.420 nan 0.000 0.264 125 P C 0.109 177.292 177.300 -0.195 0.000 1.193 125 P CA 0.272 63.182 63.100 -0.316 0.000 0.763 125 P CB 0.224 31.551 31.700 -0.622 0.000 0.810 126 F N 4.849 124.696 119.950 -0.171 0.000 2.161 126 F HA -0.237 4.274 4.527 -0.027 0.000 0.300 126 F C 2.086 177.777 175.800 -0.182 0.000 1.089 126 F CA 1.976 59.898 58.000 -0.131 0.000 1.282 126 F CB -0.687 38.274 39.000 -0.065 0.000 1.010 126 F HN 0.362 nan 8.300 nan 0.000 0.485 127 A N 0.355 123.027 122.820 -0.247 0.000 1.978 127 A HA -0.167 4.137 4.320 -0.027 0.000 0.220 127 A C 2.290 179.574 177.584 -0.499 0.000 1.170 127 A CA 1.936 53.764 52.037 -0.348 0.000 0.636 127 A CB -1.059 17.781 19.000 -0.267 0.000 0.810 127 A HN 0.505 nan 8.150 nan 0.000 0.448 128 L N -1.639 119.239 121.223 -0.574 0.000 2.131 128 L HA -0.129 4.195 4.340 -0.027 0.000 0.206 128 L C 2.737 179.344 176.870 -0.439 0.000 1.087 128 L CA 1.233 55.662 54.840 -0.686 0.000 0.767 128 L CB -0.481 41.093 42.059 -0.809 0.000 0.917 128 L HN 0.389 nan 8.230 nan 0.000 0.441 129 Q N 0.999 120.556 119.800 -0.405 0.000 2.135 129 Q HA -0.194 4.130 4.340 -0.027 0.000 0.204 129 Q C 2.122 177.912 176.000 -0.351 0.000 0.981 129 Q CA 1.777 57.389 55.803 -0.318 0.000 0.856 129 Q CB -0.427 28.128 28.738 -0.305 0.000 0.902 129 Q HN 0.467 nan 8.270 nan 0.000 0.425 130 L N -0.252 120.656 121.223 -0.524 0.000 2.265 130 L HA -0.145 4.179 4.340 -0.027 0.000 0.215 130 L C 1.488 178.226 176.870 -0.219 0.000 1.117 130 L CA 1.214 55.817 54.840 -0.396 0.000 0.782 130 L CB -0.213 41.588 42.059 -0.431 0.000 0.914 130 L HN 0.104 nan 8.230 nan 0.000 0.441 131 K N -0.282 119.996 120.400 -0.204 0.000 2.446 131 K HA 0.246 4.549 4.320 -0.027 0.000 0.203 131 K C 1.044 177.695 176.600 0.084 0.000 1.027 131 K CA 0.494 56.754 56.287 -0.045 0.000 1.166 131 K CB 0.639 33.103 32.500 -0.058 0.000 0.869 131 K HN 0.301 nan 8.250 nan 0.000 0.504 132 G N 0.448 109.253 108.800 0.008 0.000 2.195 132 G HA2 -0.268 3.676 3.960 -0.027 0.000 0.224 132 G HA3 -0.268 3.676 3.960 -0.027 0.000 0.224 132 G C 0.717 175.648 174.900 0.052 0.000 0.990 132 G CA -0.072 45.051 45.100 0.039 0.000 0.639 132 G HN 0.581 nan 8.290 nan 0.000 0.514 133 G N -0.151 108.676 108.800 0.044 0.000 2.672 133 G HA2 -0.373 3.571 3.960 -0.027 0.000 0.324 133 G HA3 -0.373 3.571 3.960 -0.027 0.000 0.324 133 G C 0.987 175.798 174.900 -0.147 0.000 1.286 133 G CA 1.341 46.399 45.100 -0.069 0.000 1.004 133 G HN 1.105 nan 8.290 nan 0.000 0.548 134 W N 1.330 122.656 121.300 0.043 0.000 2.611 134 W HA 0.308 4.951 4.660 -0.027 0.000 0.251 134 W C 2.919 179.351 176.519 -0.145 0.000 1.265 134 W CA 1.220 58.513 57.345 -0.087 0.000 1.295 134 W CB -0.285 29.076 29.460 -0.165 0.000 1.129 134 W HN 0.703 nan 8.180 nan 0.000 0.630 135 A N -0.036 122.809 122.820 0.043 0.000 2.066 135 A HA -0.113 4.191 4.320 -0.027 0.000 0.218 135 A C 1.155 178.734 177.584 -0.008 0.000 1.157 135 A CA 0.765 52.804 52.037 0.003 0.000 0.670 135 A CB -0.471 18.541 19.000 0.020 0.000 0.804 135 A HN 0.126 nan 8.150 nan 0.000 0.453 136 N N -0.032 118.634 118.700 -0.055 0.000 2.434 136 N HA 0.177 4.901 4.740 -0.027 0.000 0.272 136 N C 0.779 176.152 175.510 -0.227 0.000 1.040 136 N CA -0.301 52.676 53.050 -0.122 0.000 0.956 136 N CB 0.706 39.121 38.487 -0.120 0.000 1.108 136 N HN 0.256 nan 8.380 nan 0.000 0.481 137 R N 2.168 122.578 120.500 -0.151 0.000 2.154 137 R HA -0.160 4.164 4.340 -0.027 0.000 0.248 137 R C 0.810 176.921 176.300 -0.314 0.000 1.155 137 R CA 1.635 57.645 56.100 -0.150 0.000 0.979 137 R CB 0.122 30.382 30.300 -0.067 0.000 0.869 137 R HN 0.709 nan 8.270 nan 0.000 0.452 138 E N 0.326 120.224 120.200 -0.502 0.000 2.409 138 E HA -0.165 4.168 4.350 -0.027 0.000 0.198 138 E C 1.741 177.485 176.600 -1.427 0.000 1.024 138 E CA 0.434 56.366 56.400 -0.781 0.000 0.861 138 E CB -0.169 29.157 29.700 -0.623 0.000 0.788 138 E HN 0.389 nan 8.360 nan 0.000 0.521 139 I N 0.971 120.743 120.570 -1.329 0.000 2.567 139 I HA -0.269 3.885 4.170 -0.027 0.000 0.257 139 I C 2.209 178.143 176.117 -0.304 0.000 1.184 139 I CA 0.698 61.447 61.300 -0.918 0.000 1.451 139 I CB 0.043 37.685 38.000 -0.597 0.000 1.089 139 I HN 0.068 nan 8.210 nan 0.000 0.441 140 A N 0.308 122.986 122.820 -0.237 0.000 1.933 140 A HA -0.232 4.072 4.320 -0.027 0.000 0.218 140 A C 1.913 179.506 177.584 0.015 0.000 1.175 140 A CA 2.090 54.115 52.037 -0.020 0.000 0.628 140 A CB -0.644 18.338 19.000 -0.030 0.000 0.814 140 A HN 0.454 nan 8.150 nan 0.000 0.444 141 D N -0.782 119.553 120.400 -0.108 0.000 2.097 141 D HA -0.159 4.465 4.640 -0.027 0.000 0.197 141 D C 1.797 178.209 176.300 0.185 0.000 0.984 141 D CA 1.076 55.078 54.000 0.003 0.000 0.826 141 D CB -0.436 40.347 40.800 -0.028 0.000 0.973 141 D HN 0.679 nan 8.370 nan 0.000 0.460 142 W N 0.600 121.984 121.300 0.140 0.000 2.338 142 W HA -0.093 4.550 4.660 -0.027 0.000 0.304 142 W C 2.284 178.990 176.519 0.311 0.000 1.212 142 W CA -0.068 57.418 57.345 0.235 0.000 1.264 142 W CB -1.620 27.988 29.460 0.246 0.000 1.142 142 W HN -0.030 nan 8.180 nan 0.000 0.512 143 F N 1.170 121.321 119.950 0.334 0.000 2.186 143 F HA -0.019 4.492 4.527 -0.028 0.000 0.299 143 F C 2.374 178.152 175.800 -0.037 0.000 1.090 143 F CA 1.925 59.983 58.000 0.097 0.000 1.307 143 F CB -0.755 38.333 39.000 0.147 0.000 1.019 143 F HN -0.155 nan 8.300 nan 0.000 0.489 144 A N -0.197 122.642 122.820 0.032 0.000 1.908 144 A HA -0.256 4.048 4.320 -0.027 0.000 0.218 144 A C 2.275 179.755 177.584 -0.174 0.000 1.181 144 A CA 1.920 53.901 52.037 -0.094 0.000 0.627 144 A CB -0.953 18.054 19.000 0.013 0.000 0.818 144 A HN 0.561 nan 8.150 nan 0.000 0.445 145 E N -1.730 118.441 120.200 -0.048 0.000 2.107 145 E HA -0.202 4.131 4.350 -0.027 0.000 0.191 145 E C 1.873 178.404 176.600 -0.114 0.000 0.982 145 E CA 1.198 57.579 56.400 -0.031 0.000 0.809 145 E CB -0.335 29.422 29.700 0.095 0.000 0.756 145 E HN 0.677 nan 8.360 nan 0.000 0.459 146 Y N 1.635 121.734 120.300 -0.335 0.000 2.114 146 Y HA -0.186 4.348 4.550 -0.027 0.000 0.284 146 Y C 2.437 177.903 175.900 -0.723 0.000 1.143 146 Y CA 1.967 59.724 58.100 -0.572 0.000 1.135 146 Y CB -0.773 37.014 38.460 -1.121 0.000 0.980 146 Y HN -0.026 nan 8.280 nan 0.000 0.499 147 S N 0.840 115.824 115.700 -1.194 0.000 2.368 147 S HA -0.307 4.147 4.470 -0.027 0.000 0.226 147 S C 2.130 175.880 174.600 -1.416 0.000 1.044 147 S CA 1.728 59.022 58.200 -1.511 0.000 1.062 147 S CB -0.559 61.862 63.200 -1.297 0.000 0.931 147 S HN 0.522 nan 8.310 nan 0.000 0.440 148 R N 0.725 120.782 120.500 -0.738 0.000 2.113 148 R HA -0.145 4.179 4.340 -0.027 0.000 0.244 148 R C 2.098 178.176 176.300 -0.371 0.000 1.142 148 R CA 1.785 57.656 56.100 -0.382 0.000 0.953 148 R CB -0.561 29.630 30.300 -0.183 0.000 0.860 148 R HN 0.301 nan 8.270 nan 0.000 0.438 149 V N 1.433 121.120 119.914 -0.378 0.000 2.295 149 V HA -0.267 3.837 4.120 -0.027 0.000 0.246 149 V C 2.419 178.259 176.094 -0.422 0.000 1.049 149 V CA 1.823 63.943 62.300 -0.300 0.000 1.024 149 V CB -0.403 31.314 31.823 -0.177 0.000 0.648 149 V HN 0.357 nan 8.190 nan 0.000 0.447 150 L N -1.360 119.519 121.223 -0.574 0.000 2.046 150 L HA -0.163 4.161 4.340 -0.027 0.000 0.208 150 L C 2.519 179.215 176.870 -0.289 0.000 1.077 150 L CA 1.577 56.136 54.840 -0.468 0.000 0.747 150 L CB -0.712 41.075 42.059 -0.455 0.000 0.896 150 L HN 0.258 nan 8.230 nan 0.000 0.432 151 F N 0.632 120.309 119.950 -0.455 0.000 2.113 151 F HA -0.156 4.355 4.527 -0.027 0.000 0.297 151 F C 2.587 178.250 175.800 -0.229 0.000 1.103 151 F CA 0.941 58.675 58.000 -0.442 0.000 1.248 151 F CB -0.927 37.791 39.000 -0.471 0.000 0.999 151 F HN 0.115 nan 8.300 nan 0.000 0.475 152 E N -0.359 119.803 120.200 -0.064 0.000 2.204 152 E HA -0.147 4.187 4.350 -0.027 0.000 0.194 152 E C 1.741 178.282 176.600 -0.097 0.000 0.989 152 E CA 0.830 57.185 56.400 -0.076 0.000 0.824 152 E CB -0.181 29.464 29.700 -0.092 0.000 0.756 152 E HN 0.434 nan 8.360 nan 0.000 0.477 153 N N -0.705 117.855 118.700 -0.234 0.000 2.415 153 N HA 0.016 4.740 4.740 -0.027 0.000 0.174 153 N C 0.646 176.094 175.510 -0.104 0.000 1.048 153 N CA 0.662 53.511 53.050 -0.336 0.000 0.895 153 N CB 0.414 38.456 38.487 -0.741 0.000 1.036 153 N HN 0.103 nan 8.380 nan 0.000 0.449 154 F N -0.741 119.340 119.950 0.218 0.000 2.784 154 F HA 0.379 4.890 4.527 -0.026 0.000 0.323 154 F C 2.118 178.147 175.800 0.382 0.000 1.085 154 F CA -0.479 57.702 58.000 0.302 0.000 1.196 154 F CB -0.460 38.774 39.000 0.391 0.000 1.053 154 F HN -0.135 nan 8.300 nan 0.000 0.578 155 G N 0.400 109.509 108.800 0.515 0.000 2.813 155 G HA2 -0.138 3.805 3.960 -0.027 0.000 0.209 155 G HA3 -0.138 3.805 3.960 -0.027 0.000 0.209 155 G C 1.327 176.386 174.900 0.265 0.000 1.150 155 G CA 0.804 46.192 45.100 0.480 0.000 0.785 155 G HN 0.381 nan 8.290 nan 0.000 0.535 156 D N 0.702 121.223 120.400 0.203 0.000 2.264 156 D HA -0.079 4.545 4.640 -0.027 0.000 0.208 156 D C 2.094 178.479 176.300 0.142 0.000 0.966 156 D CA 0.630 54.710 54.000 0.133 0.000 0.864 156 D CB -0.105 40.759 40.800 0.108 0.000 0.933 156 D HN 0.361 nan 8.370 nan 0.000 0.499 157 R N -0.352 120.261 120.500 0.188 0.000 2.276 157 R HA 0.251 4.575 4.340 -0.027 0.000 0.195 157 R C 0.223 176.603 176.300 0.133 0.000 0.908 157 R CA -0.074 56.113 56.100 0.146 0.000 1.083 157 R CB 1.112 31.493 30.300 0.136 0.000 1.182 157 R HN -0.055 nan 8.270 nan 0.000 0.608 158 V N 2.726 122.748 119.914 0.180 0.000 2.432 158 V HA 0.166 4.270 4.120 -0.027 0.000 0.275 158 V C 0.543 176.743 176.094 0.176 0.000 1.043 158 V CA 0.042 62.352 62.300 0.017 0.000 0.925 158 V CB 1.582 33.236 31.823 -0.282 0.000 0.985 158 V HN 0.165 nan 8.190 nan 0.000 0.466 159 K N 2.550 122.965 120.400 0.025 0.000 2.438 159 K HA 0.305 4.608 4.320 -0.027 0.000 0.206 159 K C -0.106 176.545 176.600 0.085 0.000 1.081 159 K CA -0.010 56.388 56.287 0.183 0.000 1.053 159 K CB 0.617 33.185 32.500 0.114 0.000 0.908 159 K HN 0.558 nan 8.250 nan 0.000 0.556 160 N N 0.283 118.771 118.700 -0.352 0.000 2.399 160 N HA 0.265 4.989 4.740 -0.027 0.000 0.280 160 N C -1.234 173.841 175.510 -0.725 0.000 1.008 160 N CA -0.303 52.353 53.050 -0.657 0.000 0.894 160 N CB 1.218 38.701 38.487 -1.675 0.000 1.273 160 N HN -0.091 nan 8.380 nan 0.000 0.486 161 W N 1.847 122.975 121.300 -0.287 0.000 3.032 161 W HA 0.594 5.239 4.660 -0.026 0.000 0.335 161 W C -0.440 175.980 176.519 -0.166 0.000 1.154 161 W CA -0.515 56.693 57.345 -0.228 0.000 1.204 161 W CB 1.495 30.772 29.460 -0.306 0.000 1.416 161 W HN 0.190 nan 8.180 nan 0.000 0.521 162 I N 2.066 122.699 120.570 0.106 0.000 2.499 162 I HA 0.210 4.364 4.170 -0.027 0.000 0.288 162 I C 1.136 177.300 176.117 0.079 0.000 1.048 162 I CA -0.486 60.817 61.300 0.005 0.000 1.062 162 I CB 2.436 40.433 38.000 -0.004 0.000 1.238 162 I HN 0.641 nan 8.210 nan 0.000 0.426 163 T N 4.163 118.760 114.554 0.072 0.000 2.668 163 T HA 0.172 4.505 4.350 -0.027 0.000 0.258 163 T C 0.555 175.425 174.700 0.284 0.000 1.051 163 T CA 0.734 62.995 62.100 0.268 0.000 1.155 163 T CB -0.010 69.075 68.868 0.362 0.000 0.864 163 T HN 0.325 nan 8.240 nan 0.000 0.413 164 L N 1.799 123.057 121.223 0.058 0.000 2.362 164 L HA 0.513 4.836 4.340 -0.027 0.000 0.275 164 L C -0.742 176.053 176.870 -0.125 0.000 0.998 164 L CA -1.010 53.831 54.840 0.002 0.000 0.820 164 L CB 1.785 43.724 42.059 -0.199 0.000 1.270 164 L HN 0.152 nan 8.230 nan 0.000 0.415 165 N N 2.824 121.479 118.700 -0.074 0.000 2.401 165 N HA 0.103 4.827 4.740 -0.027 0.000 0.255 165 N C -0.588 174.912 175.510 -0.017 0.000 1.110 165 N CA 0.012 52.928 53.050 -0.223 0.000 0.949 165 N CB 0.326 38.397 38.487 -0.693 0.000 1.110 165 N HN 0.571 nan 8.380 nan 0.000 0.490 166 E N 1.866 122.012 120.200 -0.089 0.000 2.240 166 E HA -0.165 4.169 4.350 -0.027 0.000 0.194 166 E C -1.803 174.781 176.600 -0.027 0.000 1.385 166 E CA 0.054 56.482 56.400 0.046 0.000 0.686 166 E CB -0.571 29.274 29.700 0.243 0.000 1.125 166 E HN 0.677 nan 8.360 nan 0.000 0.359 167 P HA -0.207 nan 4.420 nan 0.000 0.222 167 P C 1.272 178.486 177.300 -0.145 0.000 1.147 167 P CA 1.106 63.973 63.100 -0.388 0.000 0.790 167 P CB -0.066 31.172 31.700 -0.769 0.000 0.780 168 W N 1.079 122.315 121.300 -0.107 0.000 2.338 168 W HA -0.196 4.448 4.660 -0.027 0.000 0.304 168 W C 2.033 178.432 176.519 -0.199 0.000 1.212 168 W CA 1.417 58.760 57.345 -0.005 0.000 1.264 168 W CB -0.804 28.661 29.460 0.008 0.000 1.142 168 W HN -0.299 nan 8.180 nan 0.000 0.512 169 V N 0.050 119.991 119.914 0.045 0.000 2.295 169 V HA -0.327 3.777 4.120 -0.027 0.000 0.246 169 V C 2.124 177.874 176.094 -0.574 0.000 1.049 169 V CA 1.842 63.988 62.300 -0.256 0.000 1.024 169 V CB -1.346 30.359 31.823 -0.197 0.000 0.648 169 V HN 0.133 nan 8.190 nan 0.000 0.447 170 V N 0.353 119.924 119.914 -0.572 0.000 2.282 170 V HA -0.319 3.785 4.120 -0.027 0.000 0.249 170 V C 2.649 178.551 176.094 -0.320 0.000 1.057 170 V CA 2.396 64.384 62.300 -0.519 0.000 1.032 170 V CB -1.177 30.371 31.823 -0.459 0.000 0.645 170 V HN 0.574 nan 8.190 nan 0.000 0.447 171 A N -0.097 122.491 122.820 -0.388 0.000 1.832 171 A HA -0.077 4.227 4.320 -0.027 0.000 0.214 171 A C 2.087 179.383 177.584 -0.481 0.000 1.204 171 A CA 1.709 53.521 52.037 -0.375 0.000 0.606 171 A CB -0.441 18.302 19.000 -0.428 0.000 0.849 171 A HN 0.383 nan 8.150 nan 0.000 0.445 172 I N -0.057 119.982 120.570 -0.885 0.000 2.333 172 I HA -0.083 4.070 4.170 -0.027 0.000 0.246 172 I C 2.418 177.923 176.117 -1.020 0.000 1.106 172 I CA 0.986 61.612 61.300 -1.123 0.000 1.411 172 I CB -1.320 35.582 38.000 -1.829 0.000 1.082 172 I HN 0.111 nan 8.210 nan 0.000 0.420 173 V N 1.196 120.597 119.914 -0.854 0.000 2.548 173 V HA -0.045 4.059 4.120 -0.027 0.000 0.249 173 V C 2.512 178.351 176.094 -0.424 0.000 1.055 173 V CA 1.731 63.715 62.300 -0.528 0.000 1.065 173 V CB -1.192 30.302 31.823 -0.549 0.000 0.681 173 V HN 0.489 nan 8.190 nan 0.000 0.462 174 G N -1.252 107.279 108.800 -0.447 0.000 2.539 174 G HA2 -0.097 3.846 3.960 -0.027 0.000 0.215 174 G HA3 -0.097 3.846 3.960 -0.027 0.000 0.215 174 G C 1.127 175.663 174.900 -0.606 0.000 1.141 174 G CA 0.497 45.294 45.100 -0.506 0.000 0.806 174 G HN 0.662 nan 8.290 nan 0.000 0.533 175 H N -2.114 116.769 119.070 -0.312 0.000 3.440 175 H HA 0.329 4.868 4.556 -0.027 0.000 0.259 175 H C 1.542 176.724 175.328 -0.243 0.000 1.120 175 H CA -0.282 55.628 56.048 -0.230 0.000 1.191 175 H CB 0.707 30.349 29.762 -0.200 0.000 1.537 175 H HN 0.221 nan 8.280 nan 0.000 0.547 176 L N -0.751 120.314 121.223 -0.263 0.000 2.349 176 L HA 0.124 4.448 4.340 -0.027 0.000 0.200 176 L C 0.983 177.787 176.870 -0.111 0.000 1.064 176 L CA 1.248 55.930 54.840 -0.264 0.000 0.821 176 L CB -0.179 41.609 42.059 -0.453 0.000 1.027 176 L HN 0.061 nan 8.230 nan 0.000 0.476 177 Y N 0.671 120.894 120.300 -0.128 0.000 2.475 177 Y HA 0.382 4.915 4.550 -0.027 0.000 0.289 177 Y C 2.038 177.904 175.900 -0.057 0.000 1.121 177 Y CA -0.036 58.016 58.100 -0.080 0.000 1.257 177 Y CB -0.931 37.474 38.460 -0.091 0.000 1.026 177 Y HN 0.296 nan 8.280 nan 0.000 0.555 178 G N -0.326 108.495 108.800 0.036 0.000 2.166 178 G HA2 -0.312 3.631 3.960 -0.027 0.000 0.260 178 G HA3 -0.312 3.631 3.960 -0.027 0.000 0.260 178 G C 1.135 176.105 174.900 0.117 0.000 0.986 178 G CA 0.667 45.783 45.100 0.027 0.000 0.683 178 G HN 0.300 nan 8.290 nan 0.000 0.527 179 V N -0.457 119.520 119.914 0.105 0.000 2.719 179 V HA 0.111 4.214 4.120 -0.027 0.000 0.252 179 V C 1.344 177.632 176.094 0.322 0.000 1.065 179 V CA 1.717 64.146 62.300 0.216 0.000 1.086 179 V CB -0.258 31.645 31.823 0.133 0.000 0.700 179 V HN 0.671 nan 8.190 nan 0.000 0.467 180 H N -1.477 117.476 119.070 -0.195 0.000 2.710 180 H HA 0.655 5.194 4.556 -0.027 0.000 0.361 180 H C 0.257 174.731 175.328 -1.425 0.000 1.175 180 H CA -0.676 55.022 56.048 -0.584 0.000 1.206 180 H CB 1.522 31.114 29.762 -0.284 0.000 1.750 180 H HN 0.322 nan 8.280 nan 0.000 0.553 181 A N 2.241 123.789 122.820 -2.120 0.000 2.531 181 A HA 0.026 4.330 4.320 -0.027 0.000 0.236 181 A C -1.602 175.490 177.584 -0.819 0.000 1.062 181 A CA -0.846 50.169 52.037 -1.703 0.000 0.760 181 A CB -0.147 17.878 19.000 -1.625 0.000 0.995 181 A HN 0.602 nan 8.150 nan 0.000 0.501 182 P HA 0.116 nan 4.420 nan 0.000 0.253 182 P C 0.724 177.864 177.300 -0.266 0.000 1.260 182 P CA 0.968 63.829 63.100 -0.398 0.000 0.800 182 P CB 0.050 31.627 31.700 -0.205 0.000 1.162 183 G N 0.101 108.672 108.800 -0.381 0.000 2.204 183 G HA2 -0.243 3.701 3.960 -0.027 0.000 0.244 183 G HA3 -0.243 3.701 3.960 -0.027 0.000 0.244 183 G C -0.073 174.823 174.900 -0.007 0.000 1.062 183 G CA -0.199 44.893 45.100 -0.014 0.000 0.798 183 G HN 0.257 nan 8.290 nan 0.000 0.496 184 M N -0.674 118.856 119.600 -0.117 0.000 2.444 184 M HA 0.558 5.022 4.480 -0.027 0.000 0.319 184 M C 0.856 177.137 176.300 -0.032 0.000 1.183 184 M CA -0.476 54.795 55.300 -0.048 0.000 1.032 184 M CB 1.505 34.086 32.600 -0.032 0.000 1.569 184 M HN 0.080 nan 8.290 nan 0.000 0.468 185 R N 1.696 122.197 120.500 0.002 0.000 2.494 185 R HA 0.273 4.596 4.340 -0.027 0.000 0.284 185 R C -1.495 174.809 176.300 0.007 0.000 1.525 185 R CA -0.305 55.800 56.100 0.008 0.000 1.460 185 R CB 0.545 30.865 30.300 0.034 0.000 1.134 185 R HN 0.556 nan 8.270 nan 0.000 0.592 186 D N 2.784 123.182 120.400 -0.004 0.000 2.763 186 D HA 0.084 4.707 4.640 -0.027 0.000 0.235 186 D C 0.255 176.540 176.300 -0.025 0.000 1.334 186 D CA -0.446 53.561 54.000 0.012 0.000 0.950 186 D CB 1.671 42.494 40.800 0.038 0.000 1.433 186 D HN 0.342 nan 8.370 nan 0.000 0.580 187 I N 3.656 124.175 120.570 -0.085 0.000 2.546 187 I HA -0.179 3.975 4.170 -0.027 0.000 0.255 187 I C 1.003 176.987 176.117 -0.222 0.000 1.163 187 I CA 0.808 61.947 61.300 -0.270 0.000 1.457 187 I CB 0.154 37.780 38.000 -0.624 0.000 1.092 187 I HN 0.398 nan 8.210 nan 0.000 0.434 188 Y N -0.346 119.852 120.300 -0.171 0.000 2.220 188 Y HA -0.169 4.365 4.550 -0.027 0.000 0.291 188 Y C 2.442 178.338 175.900 -0.005 0.000 1.129 188 Y CA 1.415 59.501 58.100 -0.025 0.000 1.161 188 Y CB -0.781 37.679 38.460 0.000 0.000 0.997 188 Y HN -0.056 nan 8.280 nan 0.000 0.522 189 V N -0.343 119.643 119.914 0.119 0.000 2.358 189 V HA -0.300 3.804 4.120 -0.027 0.000 0.246 189 V C 2.491 178.531 176.094 -0.091 0.000 1.047 189 V CA 1.621 63.939 62.300 0.031 0.000 1.035 189 V CB -1.298 30.550 31.823 0.041 0.000 0.658 189 V HN 0.448 nan 8.190 nan 0.000 0.452 190 A N -0.496 122.243 122.820 -0.136 0.000 1.908 190 A HA -0.204 4.100 4.320 -0.027 0.000 0.218 190 A C 2.014 179.352 177.584 -0.409 0.000 1.181 190 A CA 1.917 53.759 52.037 -0.325 0.000 0.627 190 A CB -0.697 18.062 19.000 -0.401 0.000 0.818 190 A HN 0.489 nan 8.150 nan 0.000 0.445 191 F N -0.497 119.348 119.950 -0.175 0.000 2.293 191 F HA 0.013 4.524 4.527 -0.027 0.000 0.297 191 F C 2.490 178.227 175.800 -0.106 0.000 1.089 191 F CA 1.201 59.102 58.000 -0.165 0.000 1.377 191 F CB -0.173 38.711 39.000 -0.194 0.000 1.051 191 F HN 0.086 nan 8.300 nan 0.000 0.511 192 R N -0.077 120.468 120.500 0.075 0.000 2.092 192 R HA -0.108 4.216 4.340 -0.027 0.000 0.231 192 R C 2.430 178.760 176.300 0.050 0.000 1.119 192 R CA 1.091 57.241 56.100 0.083 0.000 0.970 192 R CB -0.628 29.713 30.300 0.070 0.000 0.864 192 R HN 0.261 nan 8.270 nan 0.000 0.440 193 A N 0.615 123.378 122.820 -0.095 0.000 1.877 193 A HA -0.124 4.179 4.320 -0.027 0.000 0.216 193 A C 2.318 179.847 177.584 -0.093 0.000 1.186 193 A CA 1.391 53.335 52.037 -0.154 0.000 0.620 193 A CB -0.636 18.067 19.000 -0.495 0.000 0.822 193 A HN 0.113 nan 8.150 nan 0.000 0.443 194 V N -0.404 119.443 119.914 -0.113 0.000 2.282 194 V HA -0.340 3.764 4.120 -0.027 0.000 0.249 194 V C 2.510 178.720 176.094 0.193 0.000 1.057 194 V CA 2.731 65.043 62.300 0.020 0.000 1.032 194 V CB -0.964 30.794 31.823 -0.108 0.000 0.645 194 V HN 0.841 nan 8.190 nan 0.000 0.447 195 H N 0.395 119.534 119.070 0.115 0.000 2.363 195 H HA -0.064 4.476 4.556 -0.027 0.000 0.301 195 H C 2.213 177.641 175.328 0.166 0.000 1.074 195 H CA 1.823 57.998 56.048 0.211 0.000 1.354 195 H CB -0.039 29.846 29.762 0.205 0.000 1.397 195 H HN 0.349 nan 8.280 nan 0.000 0.516 196 N N 0.136 118.918 118.700 0.136 0.000 2.309 196 N HA -0.099 4.625 4.740 -0.027 0.000 0.182 196 N C 2.006 177.591 175.510 0.126 0.000 1.018 196 N CA 0.732 53.843 53.050 0.103 0.000 0.876 196 N CB -0.172 38.409 38.487 0.156 0.000 0.972 196 N HN 0.362 nan 8.380 nan 0.000 0.434 197 L N 0.607 121.859 121.223 0.049 0.000 2.012 197 L HA -0.144 4.179 4.340 -0.027 0.000 0.210 197 L C 2.216 179.064 176.870 -0.036 0.000 1.073 197 L CA 1.003 55.745 54.840 -0.164 0.000 0.748 197 L CB -0.385 41.469 42.059 -0.342 0.000 0.891 197 L HN 0.121 nan 8.230 nan 0.000 0.431 198 L N -1.010 120.253 121.223 0.066 0.000 2.056 198 L HA -0.182 4.142 4.340 -0.027 0.000 0.207 198 L C 2.825 179.731 176.870 0.060 0.000 1.078 198 L CA 1.159 56.058 54.840 0.099 0.000 0.749 198 L CB -0.406 41.714 42.059 0.101 0.000 0.901 198 L HN 0.182 nan 8.230 nan 0.000 0.433 199 R N -0.145 120.332 120.500 -0.038 0.000 2.073 199 R HA -0.152 4.171 4.340 -0.027 0.000 0.234 199 R C 2.426 178.754 176.300 0.047 0.000 1.134 199 R CA 1.391 57.474 56.100 -0.028 0.000 0.952 199 R CB -0.574 29.680 30.300 -0.076 0.000 0.850 199 R HN 0.351 nan 8.270 nan 0.000 0.433 200 A N 0.791 123.663 122.820 0.087 0.000 1.877 200 A HA -0.255 4.049 4.320 -0.027 0.000 0.216 200 A C 2.000 179.712 177.584 0.212 0.000 1.186 200 A CA 1.925 54.060 52.037 0.162 0.000 0.620 200 A CB -0.855 18.225 19.000 0.132 0.000 0.822 200 A HN 0.534 nan 8.150 nan 0.000 0.443 201 H N 0.133 119.201 119.070 -0.004 0.000 2.289 201 H HA -0.068 4.472 4.556 -0.027 0.000 0.296 201 H C 2.056 177.430 175.328 0.077 0.000 1.091 201 H CA 2.531 58.605 56.048 0.044 0.000 1.274 201 H CB -0.385 29.341 29.762 -0.059 0.000 1.364 201 H HN 0.366 nan 8.280 nan 0.000 0.490 202 A N 1.135 123.861 122.820 -0.157 0.000 1.933 202 A HA -0.137 4.166 4.320 -0.027 0.000 0.218 202 A C 2.428 179.942 177.584 -0.118 0.000 1.175 202 A CA 1.402 53.311 52.037 -0.214 0.000 0.628 202 A CB -0.402 18.575 19.000 -0.039 0.000 0.814 202 A HN 0.395 nan 8.150 nan 0.000 0.444 203 R N -0.364 120.128 120.500 -0.014 0.000 2.096 203 R HA -0.093 4.231 4.340 -0.027 0.000 0.235 203 R C 2.372 178.689 176.300 0.029 0.000 1.127 203 R CA 1.372 57.484 56.100 0.021 0.000 0.968 203 R CB -0.919 29.419 30.300 0.063 0.000 0.861 203 R HN 0.546 nan 8.270 nan 0.000 0.440 204 A N 0.459 123.320 122.820 0.068 0.000 1.898 204 A HA -0.076 4.228 4.320 -0.027 0.000 0.216 204 A C 2.450 180.075 177.584 0.070 0.000 1.181 204 A CA 1.244 53.322 52.037 0.068 0.000 0.620 204 A CB -0.450 18.632 19.000 0.136 0.000 0.819 204 A HN 0.090 nan 8.150 nan 0.000 0.442 205 V N 0.447 120.296 119.914 -0.107 0.000 2.295 205 V HA -0.281 3.823 4.120 -0.027 0.000 0.246 205 V C 2.521 178.600 176.094 -0.025 0.000 1.049 205 V CA 2.347 64.567 62.300 -0.132 0.000 1.024 205 V CB -0.704 30.950 31.823 -0.282 0.000 0.648 205 V HN 0.652 nan 8.190 nan 0.000 0.447 206 K N 0.022 120.396 120.400 -0.043 0.000 2.074 206 K HA -0.192 4.111 4.320 -0.027 0.000 0.209 206 K C 2.021 178.613 176.600 -0.013 0.000 1.048 206 K CA 1.867 58.138 56.287 -0.027 0.000 0.926 206 K CB -0.215 32.268 32.500 -0.029 0.000 0.713 206 K HN 0.369 nan 8.250 nan 0.000 0.444 207 V N 0.946 120.877 119.914 0.028 0.000 2.515 207 V HA -0.193 3.911 4.120 -0.027 0.000 0.250 207 V C 1.956 178.052 176.094 0.003 0.000 1.058 207 V CA 1.496 63.824 62.300 0.047 0.000 1.064 207 V CB -0.573 31.309 31.823 0.098 0.000 0.675 207 V HN 0.319 nan 8.190 nan 0.000 0.461 208 F N 1.349 121.141 119.950 -0.262 0.000 2.186 208 F HA -0.099 4.411 4.527 -0.027 0.000 0.299 208 F C 2.477 177.983 175.800 -0.490 0.000 1.090 208 F CA 1.368 58.882 58.000 -0.811 0.000 1.307 208 F CB -0.141 38.298 39.000 -0.936 0.000 1.019 208 F HN -0.025 nan 8.300 nan 0.000 0.489 209 R N 0.467 120.832 120.500 -0.224 0.000 2.148 209 R HA -0.071 4.253 4.340 -0.027 0.000 0.227 209 R C 1.964 178.111 176.300 -0.256 0.000 1.103 209 R CA 1.139 57.099 56.100 -0.232 0.000 0.983 209 R CB -1.219 29.026 30.300 -0.092 0.000 0.874 209 R HN 0.325 nan 8.270 nan 0.000 0.451 210 E N -0.501 119.567 120.200 -0.221 0.000 2.442 210 E HA -0.012 4.322 4.350 -0.027 0.000 0.195 210 E C 1.555 178.027 176.600 -0.214 0.000 1.030 210 E CA 1.038 57.334 56.400 -0.175 0.000 0.869 210 E CB 0.258 29.895 29.700 -0.106 0.000 0.857 210 E HN 0.727 nan 8.360 nan 0.000 0.505 211 T N -3.195 111.161 114.554 -0.329 0.000 2.958 211 T HA 0.275 4.609 4.350 -0.027 0.000 0.256 211 T C 0.451 174.917 174.700 -0.389 0.000 0.983 211 T CA -0.124 61.805 62.100 -0.285 0.000 0.924 211 T CB 0.529 69.298 68.868 -0.165 0.000 1.136 211 T HN 0.082 nan 8.240 nan 0.000 0.506 212 V N 2.050 121.562 119.914 -0.670 0.000 2.483 212 V HA 0.428 4.531 4.120 -0.027 0.000 0.297 212 V C 0.893 176.668 176.094 -0.532 0.000 1.027 212 V CA -1.102 60.805 62.300 -0.655 0.000 0.855 212 V CB 1.996 33.199 31.823 -1.034 0.000 0.995 212 V HN 0.147 nan 8.190 nan 0.000 0.424 213 K N 2.645 122.881 120.400 -0.273 0.000 1.965 213 K HA -0.134 4.170 4.320 -0.027 0.000 0.220 213 K C 1.175 177.688 176.600 -0.146 0.000 1.046 213 K CA 2.109 58.291 56.287 -0.175 0.000 0.974 213 K CB 0.033 32.479 32.500 -0.091 0.000 0.738 213 K HN 0.920 nan 8.250 nan 0.000 0.444 214 D N 0.660 121.014 120.400 -0.076 0.000 2.755 214 D HA 0.290 4.914 4.640 -0.027 0.000 0.257 214 D C 0.148 176.471 176.300 0.039 0.000 1.291 214 D CA -0.076 53.914 54.000 -0.016 0.000 0.836 214 D CB 0.257 nan 40.800 nan 0.000 1.059 214 D HN 0.379 nan 8.370 nan 0.000 0.486 215 G N 0.792 109.594 108.800 0.003 0.000 2.507 215 G HA2 0.491 4.435 3.960 -0.027 0.000 0.271 215 G HA3 0.491 4.435 3.960 -0.027 0.000 0.271 215 G C 0.267 175.428 174.900 0.436 0.000 1.189 215 G CA -0.509 44.752 45.100 0.268 0.000 0.859 215 G HN 0.574 nan 8.290 nan 0.000 0.542 216 K N 0.147 120.821 120.400 0.457 0.000 2.259 216 K HA 0.767 5.071 4.320 -0.027 0.000 0.249 216 K C -1.402 175.310 176.600 0.187 0.000 0.942 216 K CA -0.937 55.572 56.287 0.371 0.000 0.816 216 K CB 2.680 35.379 32.500 0.332 0.000 1.155 216 K HN 0.411 nan 8.250 nan 0.000 0.428 217 I N 0.738 121.262 120.570 -0.078 0.000 2.686 217 I HA 0.589 4.742 4.170 -0.027 0.000 0.295 217 I C -0.977 174.730 176.117 -0.683 0.000 1.114 217 I CA -0.341 60.672 61.300 -0.479 0.000 1.038 217 I CB 2.287 39.623 38.000 -1.105 0.000 1.238 217 I HN 0.994 nan 8.210 nan 0.000 0.420 218 G N 6.202 114.339 108.800 -1.104 0.000 2.870 218 G HA2 0.672 4.615 3.960 -0.027 0.000 0.299 218 G HA3 0.672 4.615 3.960 -0.027 0.000 0.299 218 G C -2.068 172.431 174.900 -0.668 0.000 1.324 218 G CA -0.596 43.700 45.100 -1.341 0.000 0.808 218 G HN 0.702 nan 8.290 nan 0.000 0.535 219 I N -0.947 119.270 120.570 -0.588 0.000 2.894 219 I HA 0.701 4.854 4.170 -0.027 0.000 0.302 219 I C -1.442 174.204 176.117 -0.784 0.000 1.188 219 I CA -1.003 59.947 61.300 -0.584 0.000 1.014 219 I CB 2.338 39.924 38.000 -0.691 0.000 1.242 219 I HN 0.368 nan 8.210 nan 0.000 0.430 220 V N 6.319 125.734 119.914 -0.832 0.000 2.540 220 V HA 0.556 4.659 4.120 -0.027 0.000 0.302 220 V C -1.105 174.523 176.094 -0.778 0.000 1.035 220 V CA -0.334 61.576 62.300 -0.651 0.000 0.873 220 V CB 1.655 33.299 31.823 -0.298 0.000 0.992 220 V HN 0.466 nan 8.190 nan 0.000 0.428 221 F N 3.681 123.627 119.950 -0.007 0.000 2.551 221 F HA 0.499 5.009 4.527 -0.027 0.000 0.316 221 F C 0.466 176.301 175.800 0.059 0.000 1.089 221 F CA -1.253 56.752 58.000 0.009 0.000 0.915 221 F CB 1.506 40.560 39.000 0.091 0.000 1.186 221 F HN 0.556 nan 8.300 nan 0.000 0.456 222 N N 2.465 121.310 118.700 0.241 0.000 2.525 222 N HA 0.270 4.994 4.740 -0.027 0.000 0.271 222 N C -1.195 174.358 175.510 0.072 0.000 1.194 222 N CA -0.248 52.871 53.050 0.116 0.000 0.964 222 N CB 1.080 39.627 38.487 0.099 0.000 1.126 222 N HN 0.640 nan 8.380 nan 0.000 0.452 223 N N -0.612 118.082 118.700 -0.010 0.000 2.308 223 N HA 0.408 5.132 4.740 -0.027 0.000 0.283 223 N C -0.932 174.517 175.510 -0.100 0.000 1.105 223 N CA -0.670 52.413 53.050 0.056 0.000 0.840 223 N CB 2.362 41.034 38.487 0.307 0.000 1.633 223 N HN 0.747 nan 8.380 nan 0.000 0.476 224 G N -0.044 108.670 108.800 -0.143 0.000 2.498 224 G HA2 0.410 4.353 3.960 -0.027 0.000 0.312 224 G HA3 0.410 4.353 3.960 -0.027 0.000 0.312 224 G C -1.765 172.938 174.900 -0.329 0.000 1.230 224 G CA -0.245 44.605 45.100 -0.417 0.000 0.968 224 G HN 0.421 nan 8.290 nan 0.000 0.481 225 Y N 1.688 121.785 120.300 -0.338 0.000 2.454 225 Y HA 0.622 5.157 4.550 -0.026 0.000 0.345 225 Y C -1.194 174.368 175.900 -0.563 0.000 0.970 225 Y CA -2.389 55.492 58.100 -0.366 0.000 1.204 225 Y CB 0.127 38.516 38.460 -0.119 0.000 1.122 225 Y HN 0.247 nan 8.280 nan 0.000 0.514 226 F N 4.622 124.396 119.950 -0.292 0.000 2.410 226 F HA 0.429 4.940 4.527 -0.026 0.000 0.349 226 F C 0.215 175.681 175.800 -0.557 0.000 1.117 226 F CA -0.562 57.261 58.000 -0.295 0.000 1.104 226 F CB 0.952 39.916 39.000 -0.060 0.000 1.122 226 F HN 0.398 nan 8.300 nan 0.000 0.483 227 E N 4.542 124.556 120.200 -0.309 0.000 2.227 227 E HA 0.391 4.725 4.350 -0.027 0.000 0.268 227 E C -2.648 173.909 176.600 -0.072 0.000 0.907 227 E CA -2.341 53.878 56.400 -0.302 0.000 0.786 227 E CB 2.073 31.525 29.700 -0.413 0.000 1.191 227 E HN 0.208 nan 8.360 nan 0.000 0.411 228 P HA 0.067 nan 4.420 nan 0.000 0.277 228 P C -0.248 177.066 177.300 0.023 0.000 1.240 228 P CA -0.020 63.093 63.100 0.021 0.000 0.798 228 P CB 1.295 33.010 31.700 0.025 0.000 0.979 229 A N 2.304 125.153 122.820 0.049 0.000 1.929 229 A HA 0.035 4.339 4.320 -0.027 0.000 0.216 229 A C 1.272 178.880 177.584 0.039 0.000 1.176 229 A CA 1.693 53.758 52.037 0.047 0.000 0.628 229 A CB -0.761 18.276 19.000 0.063 0.000 0.816 229 A HN 0.725 nan 8.150 nan 0.000 0.444 230 S N -2.942 112.783 115.700 0.042 0.000 2.810 230 S HA 0.610 5.064 4.470 -0.027 0.000 0.315 230 S C 0.327 174.945 174.600 0.031 0.000 1.138 230 S CA 0.486 58.708 58.200 0.036 0.000 0.889 230 S CB 1.351 64.575 63.200 0.040 0.000 1.236 230 S HN 0.612 nan 8.310 nan 0.000 0.548 231 E N -1.000 119.217 120.200 0.027 0.000 2.437 231 E HA 0.386 4.720 4.350 -0.027 0.000 0.189 231 E C 0.653 177.265 176.600 0.020 0.000 1.054 231 E CA 0.206 56.620 56.400 0.024 0.000 0.874 231 E CB -1.126 nan 29.700 nan 0.000 1.011 231 E HN 1.072 nan 8.360 nan 0.000 0.474 232 K N 0.283 120.695 120.400 0.021 0.000 2.382 232 K HA 0.528 4.832 4.320 -0.027 0.000 0.275 232 K C 1.443 178.041 176.600 -0.003 0.000 1.009 232 K CA 0.504 56.797 56.287 0.010 0.000 0.970 232 K CB -0.563 31.947 32.500 0.017 0.000 0.934 232 K HN 0.603 nan 8.250 nan 0.000 0.479 233 E N 1.500 121.685 120.200 -0.024 0.000 2.065 233 E HA -0.301 4.033 4.350 -0.027 0.000 0.201 233 E C 1.812 178.373 176.600 -0.066 0.000 1.016 233 E CA 2.148 58.524 56.400 -0.040 0.000 0.818 233 E CB -0.765 28.901 29.700 -0.058 0.000 0.749 233 E HN 0.895 nan 8.360 nan 0.000 0.453 234 E N 0.758 120.883 120.200 -0.126 0.000 2.118 234 E HA -0.242 4.092 4.350 -0.027 0.000 0.195 234 E C 1.562 178.141 176.600 -0.035 0.000 0.992 234 E CA 1.670 57.934 56.400 -0.227 0.000 0.804 234 E CB -0.428 28.972 29.700 -0.499 0.000 0.741 234 E HN 0.523 nan 8.360 nan 0.000 0.458 235 D N 1.202 121.625 120.400 0.038 0.000 2.117 235 D HA -0.010 4.614 4.640 -0.027 0.000 0.198 235 D C 2.236 178.576 176.300 0.065 0.000 0.982 235 D CA 0.834 54.885 54.000 0.086 0.000 0.828 235 D CB -0.294 40.552 40.800 0.076 0.000 0.967 235 D HN 0.230 nan 8.370 nan 0.000 0.464 236 I N 0.588 121.183 120.570 0.042 0.000 2.208 236 I HA -0.276 3.877 4.170 -0.027 0.000 0.245 236 I C 2.369 178.522 176.117 0.060 0.000 1.097 236 I CA 1.133 62.462 61.300 0.047 0.000 1.363 236 I CB -0.084 37.939 38.000 0.038 0.000 1.051 236 I HN -0.058 nan 8.210 nan 0.000 0.413 237 R N 0.564 121.089 120.500 0.042 0.000 2.081 237 R HA -0.133 4.190 4.340 -0.027 0.000 0.235 237 R C 2.468 178.827 176.300 0.097 0.000 1.131 237 R CA 1.406 57.538 56.100 0.053 0.000 0.960 237 R CB -0.514 29.785 30.300 -0.002 0.000 0.856 237 R HN 0.370 nan 8.270 nan 0.000 0.436 238 A N 0.743 123.622 122.820 0.098 0.000 1.917 238 A HA -0.165 4.138 4.320 -0.027 0.000 0.219 238 A C 2.354 180.002 177.584 0.107 0.000 1.182 238 A CA 1.703 53.810 52.037 0.117 0.000 0.633 238 A CB -0.701 18.372 19.000 0.122 0.000 0.819 238 A HN 0.135 nan 8.150 nan 0.000 0.448 239 V N -0.392 119.577 119.914 0.092 0.000 2.332 239 V HA -0.283 3.821 4.120 -0.027 0.000 0.248 239 V C 2.646 178.810 176.094 0.117 0.000 1.055 239 V CA 2.451 64.804 62.300 0.088 0.000 1.038 239 V CB -0.776 31.098 31.823 0.085 0.000 0.651 239 V HN 0.619 nan 8.190 nan 0.000 0.450 240 R N -0.824 119.761 120.500 0.141 0.000 2.081 240 R HA -0.184 4.139 4.340 -0.027 0.000 0.235 240 R C 2.155 178.543 176.300 0.147 0.000 1.131 240 R CA 1.938 58.140 56.100 0.171 0.000 0.960 240 R CB -0.439 29.948 30.300 0.144 0.000 0.856 240 R HN 0.539 nan 8.270 nan 0.000 0.436 241 F N -0.005 119.950 119.950 0.008 0.000 2.146 241 F HA -0.190 4.321 4.527 -0.027 0.000 0.298 241 F C 1.803 177.563 175.800 -0.067 0.000 1.096 241 F CA 1.296 59.275 58.000 -0.036 0.000 1.275 241 F CB 0.001 38.944 39.000 -0.095 0.000 1.008 241 F HN -0.017 nan 8.300 nan 0.000 0.480 242 M N -0.331 119.181 119.600 -0.147 0.000 2.132 242 M HA -0.164 4.300 4.480 -0.027 0.000 0.263 242 M C 2.257 178.284 176.300 -0.455 0.000 1.065 242 M CA 1.782 56.773 55.300 -0.516 0.000 1.122 242 M CB -1.852 30.092 32.600 -1.094 0.000 1.365 242 M HN 0.348 nan 8.290 nan 0.000 0.411 243 H N 0.566 119.516 119.070 -0.200 0.000 2.293 243 H HA -0.116 4.424 4.556 -0.027 0.000 0.300 243 H C 1.981 177.220 175.328 -0.148 0.000 1.082 243 H CA 2.235 58.297 56.048 0.024 0.000 1.308 243 H CB -0.091 29.798 29.762 0.211 0.000 1.375 243 H HN 0.435 nan 8.280 nan 0.000 0.495 244 Q N -1.513 118.127 119.800 -0.268 0.000 2.170 244 Q HA -0.106 4.217 4.340 -0.027 0.000 0.203 244 Q C 1.726 177.535 176.000 -0.319 0.000 0.976 244 Q CA 1.392 57.000 55.803 -0.326 0.000 0.858 244 Q CB -0.053 28.587 28.738 -0.164 0.000 0.907 244 Q HN 0.470 nan 8.270 nan 0.000 0.433 245 F N 0.620 120.201 119.950 -0.614 0.000 2.243 245 F HA 0.086 4.597 4.527 -0.027 0.000 0.287 245 F C 1.780 177.366 175.800 -0.357 0.000 1.067 245 F CA 0.813 58.518 58.000 -0.491 0.000 1.304 245 F CB -0.164 38.341 39.000 -0.825 0.000 1.087 245 F HN -0.064 nan 8.300 nan 0.000 0.513 246 N N 0.477 118.763 118.700 -0.690 0.000 2.409 246 N HA -0.075 4.649 4.740 -0.027 0.000 0.179 246 N C -0.048 175.029 175.510 -0.722 0.000 1.032 246 N CA 0.380 52.775 53.050 -1.091 0.000 0.898 246 N CB -0.086 38.005 38.487 -0.659 0.000 0.971 246 N HN 0.264 nan 8.380 nan 0.000 0.441 247 N N -0.158 118.289 118.700 -0.422 0.000 2.604 247 N HA 0.048 4.772 4.740 -0.027 0.000 0.297 247 N C 1.059 176.337 175.510 -0.387 0.000 1.266 247 N CA -0.484 52.385 53.050 -0.302 0.000 0.961 247 N CB -0.132 38.204 38.487 -0.252 0.000 1.166 247 N HN 0.045 nan 8.380 nan 0.000 0.601 248 Y N -0.744 119.456 120.300 -0.167 0.000 2.219 248 Y HA -0.056 4.478 4.550 -0.027 0.000 0.283 248 Y C -1.259 174.396 175.900 -0.409 0.000 1.191 248 Y CA 1.147 58.975 58.100 -0.454 0.000 1.199 248 Y CB -2.247 36.078 38.460 -0.225 0.000 0.972 248 Y HN 0.456 nan 8.280 nan 0.000 0.527 249 P HA -0.177 nan 4.420 nan 0.000 0.218 249 P C 1.864 179.043 177.300 -0.202 0.000 1.148 249 P CA 1.324 64.303 63.100 -0.202 0.000 0.822 249 P CB -0.119 31.420 31.700 -0.268 0.000 0.784 250 L N -1.798 119.258 121.223 -0.280 0.000 2.129 250 L HA -0.167 4.157 4.340 -0.027 0.000 0.212 250 L C 1.714 178.298 176.870 -0.476 0.000 1.087 250 L CA 2.074 56.725 54.840 -0.315 0.000 0.757 250 L CB -1.025 40.771 42.059 -0.438 0.000 0.896 250 L HN -0.104 nan 8.230 nan 0.000 0.434 251 F N -2.267 117.543 119.950 -0.234 0.000 2.500 251 F HA 0.150 4.661 4.527 -0.027 0.000 0.285 251 F C 2.024 177.647 175.800 -0.296 0.000 1.088 251 F CA 0.253 58.109 58.000 -0.240 0.000 1.432 251 F CB -0.291 38.524 39.000 -0.309 0.000 1.131 251 F HN -0.153 nan 8.300 nan 0.000 0.582 252 L N -0.208 120.855 121.223 -0.266 0.000 2.240 252 L HA -0.116 4.208 4.340 -0.027 0.000 0.211 252 L C 1.914 178.501 176.870 -0.471 0.000 1.106 252 L CA 0.938 55.545 54.840 -0.388 0.000 0.793 252 L CB -0.579 41.137 42.059 -0.572 0.000 0.927 252 L HN 0.174 nan 8.230 nan 0.000 0.446 253 N N -0.077 118.451 118.700 -0.287 0.000 2.084 253 N HA -0.130 4.594 4.740 -0.027 0.000 0.190 253 N C -0.938 174.542 175.510 -0.050 0.000 1.030 253 N CA 1.377 54.421 53.050 -0.009 0.000 0.849 253 N CB -0.478 38.083 38.487 0.124 0.000 1.012 253 N HN 0.070 nan 8.380 nan 0.000 0.423 254 P HA -0.117 nan 4.420 nan 0.000 0.214 254 P C 1.198 178.426 177.300 -0.120 0.000 1.163 254 P CA 1.175 64.151 63.100 -0.206 0.000 0.883 254 P CB 0.059 31.552 31.700 -0.344 0.000 0.788 255 I N -2.816 117.668 120.570 -0.143 0.000 2.226 255 I HA -0.270 3.884 4.170 -0.027 0.000 0.245 255 I C 2.026 177.989 176.117 -0.256 0.000 1.100 255 I CA 1.712 62.886 61.300 -0.210 0.000 1.374 255 I CB -0.431 37.396 38.000 -0.290 0.000 1.057 255 I HN -0.040 nan 8.210 nan 0.000 0.413 256 Y N -0.273 119.995 120.300 -0.053 0.000 2.503 256 Y HA 0.122 4.656 4.550 -0.027 0.000 0.277 256 Y C 2.153 178.095 175.900 0.070 0.000 1.102 256 Y CA 0.449 58.565 58.100 0.026 0.000 1.261 256 Y CB 0.145 38.650 38.460 0.076 0.000 1.096 256 Y HN -0.045 nan 8.280 nan 0.000 0.546 257 R N -1.284 119.335 120.500 0.198 0.000 2.487 257 R HA 0.298 4.621 4.340 -0.027 0.000 0.272 257 R C 1.057 177.404 176.300 0.078 0.000 0.928 257 R CA 0.569 56.762 56.100 0.155 0.000 1.077 257 R CB 0.870 31.287 30.300 0.195 0.000 1.265 257 R HN 0.226 nan 8.270 nan 0.000 0.537 258 G N 1.820 110.640 108.800 0.033 0.000 2.147 258 G HA2 -0.249 3.695 3.960 -0.027 0.000 0.244 258 G HA3 -0.249 3.695 3.960 -0.027 0.000 0.244 258 G C -0.480 174.419 174.900 -0.002 0.000 1.005 258 G CA 0.597 45.699 45.100 0.002 0.000 0.713 258 G HN 0.363 nan 8.290 nan 0.000 0.515 259 D N -2.050 118.340 120.400 -0.016 0.000 2.622 259 D HA 0.492 5.116 4.640 -0.027 0.000 0.255 259 D C -0.269 175.980 176.300 -0.086 0.000 1.246 259 D CA -0.638 53.365 54.000 0.004 0.000 0.795 259 D CB 0.648 41.516 40.800 0.113 0.000 1.369 259 D HN -0.056 nan 8.370 nan 0.000 0.425 260 Y N 0.417 120.781 120.300 0.107 0.000 2.357 260 Y HA 0.295 4.829 4.550 -0.027 0.000 0.340 260 Y C -1.419 174.499 175.900 0.030 0.000 1.260 260 Y CA -1.082 57.024 58.100 0.010 0.000 1.425 260 Y CB -0.123 38.291 38.460 -0.077 0.000 1.326 260 Y HN 0.093 nan 8.280 nan 0.000 0.580 261 P HA -0.039 nan 4.420 nan 0.000 0.267 261 P C 0.500 177.869 177.300 0.115 0.000 1.200 261 P CA 0.163 63.336 63.100 0.122 0.000 0.772 261 P CB 0.611 32.350 31.700 0.065 0.000 0.855 262 E N 1.629 121.889 120.200 0.099 0.000 2.085 262 E HA -0.182 4.151 4.350 -0.027 0.000 0.194 262 E C 1.369 178.024 176.600 0.092 0.000 0.994 262 E CA 1.214 57.667 56.400 0.088 0.000 0.801 262 E CB -0.272 29.474 29.700 0.075 0.000 0.743 262 E HN 0.386 nan 8.360 nan 0.000 0.453 263 L N -0.081 121.210 121.223 0.113 0.000 2.313 263 L HA -0.066 4.257 4.340 -0.027 0.000 0.214 263 L C 2.284 179.304 176.870 0.251 0.000 1.119 263 L CA 0.044 54.995 54.840 0.185 0.000 0.809 263 L CB 0.027 42.238 42.059 0.254 0.000 0.933 263 L HN 0.088 nan 8.230 nan 0.000 0.449 264 V N 0.266 120.261 119.914 0.135 0.000 2.307 264 V HA -0.255 3.849 4.120 -0.027 0.000 0.245 264 V C 2.415 178.528 176.094 0.032 0.000 1.045 264 V CA 1.473 63.848 62.300 0.125 0.000 1.024 264 V CB -0.254 31.614 31.823 0.076 0.000 0.651 264 V HN 0.324 nan 8.190 nan 0.000 0.449 265 L N -0.289 120.933 121.223 -0.002 0.000 2.043 265 L HA -0.259 4.065 4.340 -0.027 0.000 0.212 265 L C 2.571 179.385 176.870 -0.093 0.000 1.075 265 L CA 1.902 56.695 54.840 -0.080 0.000 0.752 265 L CB -0.675 41.390 42.059 0.010 0.000 0.891 265 L HN 0.391 nan 8.230 nan 0.000 0.432 266 E N -0.612 119.587 120.200 -0.002 0.000 2.118 266 E HA -0.265 4.069 4.350 -0.027 0.000 0.195 266 E C 1.962 178.535 176.600 -0.045 0.000 0.992 266 E CA 1.509 57.900 56.400 -0.016 0.000 0.804 266 E CB -0.130 29.591 29.700 0.035 0.000 0.741 266 E HN 0.384 nan 8.360 nan 0.000 0.458 267 F N 0.195 120.054 119.950 -0.152 0.000 2.187 267 F HA 0.048 4.559 4.527 -0.027 0.000 0.295 267 F C 1.710 177.256 175.800 -0.422 0.000 1.091 267 F CA 1.484 59.351 58.000 -0.221 0.000 1.308 267 F CB 0.072 39.037 39.000 -0.059 0.000 1.030 267 F HN -0.081 nan 8.300 nan 0.000 0.487 268 A N -0.504 121.890 122.820 -0.711 0.000 2.545 268 A HA 0.258 4.562 4.320 -0.027 0.000 0.263 268 A C 1.955 178.919 177.584 -1.034 0.000 1.202 268 A CA -0.165 51.138 52.037 -1.223 0.000 0.959 268 A CB -0.557 17.517 19.000 -1.543 0.000 1.124 268 A HN 0.302 nan 8.150 nan 0.000 0.543 269 R N 0.474 120.558 120.500 -0.694 0.000 2.117 269 R HA -0.213 4.111 4.340 -0.027 0.000 0.243 269 R C 1.711 177.703 176.300 -0.513 0.000 1.143 269 R CA 2.000 57.803 56.100 -0.496 0.000 0.968 269 R CB -0.050 30.084 30.300 -0.275 0.000 0.863 269 R HN 0.457 nan 8.270 nan 0.000 0.444 270 E N -0.784 119.002 120.200 -0.690 0.000 2.338 270 E HA -0.155 4.179 4.350 -0.027 0.000 0.197 270 E C 0.759 177.013 176.600 -0.577 0.000 1.007 270 E CA 1.034 57.088 56.400 -0.577 0.000 0.849 270 E CB 0.059 29.410 29.700 -0.581 0.000 0.774 270 E HN 0.461 nan 8.360 nan 0.000 0.506 271 Y N -0.702 119.209 120.300 -0.649 0.000 2.497 271 Y HA 0.281 4.815 4.550 -0.027 0.000 0.265 271 Y C 0.591 176.258 175.900 -0.388 0.000 1.111 271 Y CA -0.306 57.354 58.100 -0.732 0.000 1.288 271 Y CB -0.133 37.794 38.460 -0.887 0.000 1.082 271 Y HN -0.084 nan 8.280 nan 0.000 0.536 272 L N 2.998 124.031 121.223 -0.316 0.000 2.436 272 L HA 0.225 4.548 4.340 -0.027 0.000 0.265 272 L C -1.946 174.867 176.870 -0.094 0.000 1.168 272 L CA -2.018 52.667 54.840 -0.258 0.000 0.815 272 L CB 0.259 41.983 42.059 -0.558 0.000 1.109 272 L HN -0.101 nan 8.230 nan 0.000 0.462 273 P HA -0.022 nan 4.420 nan 0.000 0.269 273 P C -0.675 176.663 177.300 0.063 0.000 1.209 273 P CA -0.266 62.844 63.100 0.017 0.000 0.776 273 P CB 0.404 32.110 31.700 0.009 0.000 0.876 274 E N 2.584 122.814 120.200 0.050 0.000 2.529 274 E HA -0.103 4.231 4.350 -0.027 0.000 0.259 274 E C 0.265 176.879 176.600 0.023 0.000 0.966 274 E CA 0.308 56.730 56.400 0.038 0.000 0.937 274 E CB -0.434 29.278 29.700 0.020 0.000 0.923 274 E HN 0.330 nan 8.360 nan 0.000 0.468 275 N N 2.319 121.010 118.700 -0.016 0.000 2.776 275 N HA -0.297 4.426 4.740 -0.027 0.000 0.250 275 N C 0.367 175.812 175.510 -0.109 0.000 1.112 275 N CA 1.199 54.199 53.050 -0.083 0.000 0.733 275 N CB -2.076 36.387 38.487 -0.040 0.000 1.097 275 N HN 0.689 nan 8.380 nan 0.000 0.558 276 Y N 0.230 120.475 120.300 -0.091 0.000 2.241 276 Y HA -0.082 4.451 4.550 -0.027 0.000 0.286 276 Y C 2.121 178.037 175.900 0.026 0.000 1.166 276 Y CA 1.782 59.766 58.100 -0.193 0.000 1.203 276 Y CB -0.377 37.821 38.460 -0.435 0.000 0.977 276 Y HN 0.094 nan 8.280 nan 0.000 0.529 277 K N 0.415 120.234 120.400 -0.968 0.000 2.362 277 K HA -0.158 4.146 4.320 -0.027 0.000 0.200 277 K C 0.910 177.395 176.600 -0.192 0.000 1.046 277 K CA 1.276 57.198 56.287 -0.609 0.000 0.952 277 K CB -0.201 31.893 32.500 -0.678 0.000 0.753 277 K HN 0.383 nan 8.250 nan 0.000 0.466 278 D N 1.162 121.484 120.400 -0.130 0.000 2.265 278 D HA -0.146 4.478 4.640 -0.027 0.000 0.208 278 D C 0.920 177.230 176.300 0.018 0.000 0.977 278 D CA 1.038 55.013 54.000 -0.041 0.000 0.871 278 D CB -0.000 40.786 40.800 -0.023 0.000 0.925 278 D HN 0.239 nan 8.370 nan 0.000 0.485 279 D N -0.744 119.709 120.400 0.089 0.000 2.354 279 D HA 0.024 4.647 4.640 -0.027 0.000 0.209 279 D C 1.936 178.275 176.300 0.065 0.000 1.015 279 D CA 0.005 54.070 54.000 0.108 0.000 0.867 279 D CB 0.149 41.085 40.800 0.227 0.000 0.933 279 D HN 0.134 nan 8.370 nan 0.000 0.520 280 M N 0.916 120.553 119.600 0.061 0.000 2.213 280 M HA -0.111 4.353 4.480 -0.027 0.000 0.263 280 M C 2.303 178.603 176.300 0.000 0.000 1.062 280 M CA 0.917 56.232 55.300 0.025 0.000 1.105 280 M CB -0.818 31.789 32.600 0.012 0.000 1.385 280 M HN 0.015 nan 8.290 nan 0.000 0.417 281 S N 0.048 115.748 115.700 -0.001 0.000 2.383 281 S HA -0.147 4.306 4.470 -0.027 0.000 0.227 281 S C 1.648 176.244 174.600 -0.006 0.000 1.026 281 S CA 1.312 59.510 58.200 -0.004 0.000 0.981 281 S CB -0.283 62.914 63.200 -0.005 0.000 0.818 281 S HN 0.413 nan 8.310 nan 0.000 0.472 282 E N 1.421 121.618 120.200 -0.004 0.000 2.106 282 E HA 0.142 4.475 4.350 -0.027 0.000 0.192 282 E C 1.870 178.462 176.600 -0.014 0.000 0.984 282 E CA 1.010 57.405 56.400 -0.009 0.000 0.806 282 E CB -0.464 29.233 29.700 -0.005 0.000 0.750 282 E HN 0.611 nan 8.360 nan 0.000 0.458 283 I N 1.037 121.600 120.570 -0.011 0.000 2.567 283 I HA -0.249 3.905 4.170 -0.027 0.000 0.257 283 I C 1.609 177.719 176.117 -0.013 0.000 1.184 283 I CA 0.996 62.293 61.300 -0.005 0.000 1.451 283 I CB -0.132 37.853 38.000 -0.024 0.000 1.089 283 I HN 0.114 nan 8.210 nan 0.000 0.441 284 Q N 0.721 120.504 119.800 -0.028 0.000 2.431 284 Q HA -0.085 4.239 4.340 -0.027 0.000 0.210 284 Q C 0.366 176.334 176.000 -0.053 0.000 0.958 284 Q CA -0.027 55.748 55.803 -0.047 0.000 0.957 284 Q CB -0.213 28.511 28.738 -0.024 0.000 1.007 284 Q HN 0.303 nan 8.270 nan 0.000 0.511 285 E N 2.701 122.874 120.200 -0.045 0.000 2.652 285 E HA -0.122 4.211 4.350 -0.027 0.000 0.255 285 E C -0.296 176.264 176.600 -0.067 0.000 0.952 285 E CA 0.345 56.712 56.400 -0.055 0.000 0.947 285 E CB 0.382 30.034 29.700 -0.079 0.000 0.912 285 E HN -0.063 nan 8.360 nan 0.000 0.489 286 K N 5.621 125.993 120.400 -0.046 0.000 2.412 286 K HA 0.076 4.380 4.320 -0.027 0.000 0.281 286 K C 0.016 176.593 176.600 -0.039 0.000 1.027 286 K CA -0.189 56.076 56.287 -0.037 0.000 0.989 286 K CB 0.065 32.573 32.500 0.013 0.000 0.935 286 K HN 0.636 nan 8.250 nan 0.000 0.475 287 I N 0.561 121.099 120.570 -0.052 0.000 2.707 287 I HA 0.270 4.424 4.170 -0.027 0.000 0.309 287 I C 0.123 176.263 176.117 0.039 0.000 1.001 287 I CA -0.821 60.454 61.300 -0.043 0.000 1.129 287 I CB 1.544 39.497 38.000 -0.079 0.000 1.308 287 I HN 0.478 nan 8.210 nan 0.000 0.466 288 D N 2.450 122.872 120.400 0.036 0.000 2.277 288 D HA 0.148 4.771 4.640 -0.027 0.000 0.209 288 D C -0.072 176.430 176.300 0.337 0.000 0.970 288 D CA 1.435 55.550 54.000 0.191 0.000 0.874 288 D CB 0.313 41.267 40.800 0.258 0.000 0.982 288 D HN 0.563 nan 8.370 nan 0.000 0.504 289 F N -1.370 118.675 119.950 0.159 0.000 2.668 289 F HA 0.595 5.107 4.527 -0.025 0.000 0.309 289 F C -1.386 174.524 175.800 0.183 0.000 1.117 289 F CA -1.387 56.742 58.000 0.215 0.000 0.951 289 F CB 1.230 40.444 39.000 0.356 0.000 1.323 289 F HN -0.407 nan 8.300 nan 0.000 0.451 290 V N 1.840 121.984 119.914 0.384 0.000 2.417 290 V HA 0.727 4.830 4.120 -0.027 0.000 0.291 290 V C 0.292 176.621 176.094 0.391 0.000 1.024 290 V CA -0.496 61.961 62.300 0.261 0.000 0.861 290 V CB 1.399 33.386 31.823 0.274 0.000 0.985 290 V HN 1.139 nan 8.190 nan 0.000 0.436 291 G N 5.247 114.190 108.800 0.240 0.000 2.325 291 G HA2 0.621 4.564 3.960 -0.027 0.000 0.298 291 G HA3 0.621 4.564 3.960 -0.027 0.000 0.298 291 G C -0.819 174.186 174.900 0.175 0.000 1.134 291 G CA -0.423 44.828 45.100 0.253 0.000 0.876 291 G HN 0.585 nan 8.290 nan 0.000 0.452 292 L N 2.700 124.065 121.223 0.235 0.000 2.313 292 L HA 0.382 4.705 4.340 -0.027 0.000 0.283 292 L C -0.649 176.358 176.870 0.229 0.000 1.013 292 L CA -1.158 53.834 54.840 0.253 0.000 0.816 292 L CB 1.804 44.020 42.059 0.262 0.000 1.236 292 L HN 0.375 nan 8.230 nan 0.000 0.419 293 N N 2.370 121.195 118.700 0.209 0.000 2.443 293 N HA 0.515 5.239 4.740 -0.027 0.000 0.295 293 N C -1.351 174.279 175.510 0.200 0.000 1.076 293 N CA -0.305 52.858 53.050 0.188 0.000 0.919 293 N CB 1.854 40.421 38.487 0.133 0.000 1.176 293 N HN 0.440 nan 8.380 nan 0.000 0.487 294 Y N 1.256 121.595 120.300 0.066 0.000 2.482 294 Y HA 0.365 4.899 4.550 -0.028 0.000 0.334 294 Y C -0.911 175.026 175.900 0.062 0.000 1.091 294 Y CA -0.670 57.396 58.100 -0.055 0.000 1.027 294 Y CB 0.882 39.410 38.460 0.113 0.000 1.306 294 Y HN 0.651 nan 8.280 nan 0.000 0.446 295 Y N 1.091 120.981 120.300 -0.684 0.000 2.472 295 Y HA 0.504 5.038 4.550 -0.028 0.000 0.283 295 Y C -0.066 175.522 175.900 -0.520 0.000 1.038 295 Y CA 0.148 58.033 58.100 -0.357 0.000 1.126 295 Y CB 0.245 38.678 38.460 -0.044 0.000 1.374 295 Y HN 0.445 nan 8.280 nan 0.000 0.576 296 S N 0.179 115.254 115.700 -1.043 0.000 2.596 296 S HA 0.854 5.308 4.470 -0.027 0.000 0.270 296 S C -0.432 173.801 174.600 -0.613 0.000 1.155 296 S CA -0.278 57.587 58.200 -0.558 0.000 0.827 296 S CB 1.599 64.569 63.200 -0.382 0.000 1.130 296 S HN 0.729 nan 8.310 nan 0.000 0.467 297 G N 0.098 108.628 108.800 -0.450 0.000 2.489 297 G HA2 0.745 4.689 3.960 -0.027 0.000 0.327 297 G HA3 0.745 4.689 3.960 -0.027 0.000 0.327 297 G C -1.440 172.922 174.900 -0.896 0.000 1.189 297 G CA -0.651 44.173 45.100 -0.460 0.000 0.962 297 G HN 0.778 nan 8.290 nan 0.000 0.486 298 H N -0.380 118.478 119.070 -0.352 0.000 2.954 298 H HA 0.299 4.839 4.556 -0.027 0.000 0.361 298 H C -1.393 173.865 175.328 -0.117 0.000 1.122 298 H CA -0.576 55.293 56.048 -0.298 0.000 1.217 298 H CB 2.439 31.913 29.762 -0.481 0.000 1.776 298 H HN 0.408 nan 8.280 nan 0.000 0.533 299 L N 3.440 124.704 121.223 0.067 0.000 2.307 299 L HA 0.454 4.778 4.340 -0.027 0.000 0.282 299 L C -0.278 176.730 176.870 0.230 0.000 1.051 299 L CA -0.459 54.436 54.840 0.092 0.000 0.804 299 L CB 1.034 43.124 42.059 0.052 0.000 1.197 299 L HN 0.504 nan 8.230 nan 0.000 0.431 300 V N 2.062 122.102 119.914 0.210 0.000 3.078 300 V HA 0.834 4.938 4.120 -0.027 0.000 0.311 300 V C -1.185 174.992 176.094 0.138 0.000 1.138 300 V CA -0.839 61.603 62.300 0.236 0.000 1.007 300 V CB 1.937 33.924 31.823 0.272 0.000 1.045 300 V HN 0.896 nan 8.190 nan 0.000 0.432 301 K N 2.391 122.856 120.400 0.109 0.000 2.527 301 K HA 0.597 4.901 4.320 -0.027 0.000 0.260 301 K C -1.303 175.349 176.600 0.087 0.000 0.937 301 K CA -0.688 55.658 56.287 0.099 0.000 0.826 301 K CB 2.425 34.974 32.500 0.080 0.000 1.359 301 K HN 0.763 nan 8.250 nan 0.000 0.434 302 F N 2.441 122.380 119.950 -0.018 0.000 2.538 302 F HA 0.217 4.728 4.527 -0.027 0.000 0.371 302 F C -0.618 175.155 175.800 -0.044 0.000 1.087 302 F CA 0.636 58.609 58.000 -0.045 0.000 1.250 302 F CB 0.687 39.664 39.000 -0.039 0.000 1.110 302 F HN 0.726 nan 8.300 nan 0.000 0.570 303 D N 7.967 127.830 120.400 -0.894 0.000 2.616 303 D HA 0.333 4.957 4.640 -0.027 0.000 0.238 303 D C -2.367 173.456 176.300 -0.795 0.000 1.354 303 D CA -2.079 51.484 54.000 -0.728 0.000 0.970 303 D CB 2.059 42.660 40.800 -0.332 0.000 1.369 303 D HN 0.158 nan 8.370 nan 0.000 0.585 304 P HA -0.003 nan 4.420 nan 0.000 0.222 304 P C 0.390 177.544 177.300 -0.244 0.000 1.147 304 P CA 0.725 63.553 63.100 -0.453 0.000 0.790 304 P CB 0.433 31.992 31.700 -0.235 0.000 0.780 305 D N -1.060 119.208 120.400 -0.220 0.000 2.346 305 D HA 0.104 4.728 4.640 -0.027 0.000 0.206 305 D C 0.928 177.148 176.300 -0.134 0.000 1.001 305 D CA 0.217 54.134 54.000 -0.137 0.000 0.871 305 D CB -0.158 40.579 40.800 -0.105 0.000 0.943 305 D HN 0.065 nan 8.370 nan 0.000 0.518 306 A N 1.778 124.485 122.820 -0.189 0.000 2.425 306 A HA 0.279 4.582 4.320 -0.027 0.000 0.249 306 A C -1.248 176.250 177.584 -0.143 0.000 1.084 306 A CA -0.926 51.009 52.037 -0.172 0.000 0.781 306 A CB 0.482 19.350 19.000 -0.220 0.000 1.019 306 A HN -0.115 nan 8.150 nan 0.000 0.490 307 P HA -0.279 nan 4.420 nan 0.000 0.222 307 P C 0.926 178.201 177.300 -0.043 0.000 1.159 307 P CA 3.001 66.080 63.100 -0.035 0.000 0.920 307 P CB 0.218 31.912 31.700 -0.010 0.000 0.793 308 A N -3.353 119.350 122.820 -0.194 0.000 2.564 308 A HA 0.379 4.683 4.320 -0.027 0.000 0.279 308 A C 0.606 177.881 177.584 -0.516 0.000 1.232 308 A CA 0.084 51.846 52.037 -0.457 0.000 0.950 308 A CB -0.256 18.269 19.000 -0.792 0.000 1.138 308 A HN -0.007 nan 8.150 nan 0.000 0.526 309 K N -2.183 118.022 120.400 -0.326 0.000 3.467 309 K HA -0.121 4.182 4.320 -0.027 0.000 0.309 309 K C -0.615 175.791 176.600 -0.322 0.000 1.350 309 K CA 1.072 57.160 56.287 -0.331 0.000 0.934 309 K CB -1.995 30.377 32.500 -0.214 0.000 1.312 309 K HN 0.382 nan 8.250 nan 0.000 0.461 310 V N 0.617 120.354 119.914 -0.295 0.000 2.638 310 V HA 0.567 4.670 4.120 -0.027 0.000 0.306 310 V C -0.267 175.687 176.094 -0.233 0.000 1.052 310 V CA -0.766 61.403 62.300 -0.218 0.000 0.885 310 V CB 2.257 33.969 31.823 -0.186 0.000 0.999 310 V HN 0.132 nan 8.190 nan 0.000 0.424 311 S N 3.914 119.518 115.700 -0.160 0.000 2.500 311 S HA 0.757 5.211 4.470 -0.027 0.000 0.301 311 S C -0.669 173.936 174.600 0.010 0.000 1.092 311 S CA -0.500 57.619 58.200 -0.136 0.000 1.030 311 S CB 1.256 64.412 63.200 -0.073 0.000 1.031 311 S HN 0.404 nan 8.310 nan 0.000 0.483 312 F N 1.903 121.877 119.950 0.039 0.000 2.496 312 F HA 0.418 4.929 4.527 -0.026 0.000 0.344 312 F C 0.668 176.511 175.800 0.071 0.000 1.155 312 F CA -1.070 56.980 58.000 0.084 0.000 1.302 312 F CB 0.529 39.597 39.000 0.114 0.000 1.159 312 F HN 0.296 nan 8.300 nan 0.000 0.595 313 V N 0.579 120.667 119.914 0.290 0.000 2.638 313 V HA 0.736 4.839 4.120 -0.027 0.000 0.306 313 V C -0.288 175.888 176.094 0.137 0.000 1.052 313 V CA -0.487 61.916 62.300 0.172 0.000 0.885 313 V CB 0.936 32.828 31.823 0.116 0.000 0.999 313 V HN 0.955 nan 8.190 nan 0.000 0.424 314 E N 5.104 125.375 120.200 0.117 0.000 2.415 314 E HA 0.517 4.851 4.350 -0.027 0.000 0.262 314 E C -0.152 176.488 176.600 0.067 0.000 1.038 314 E CA -0.074 56.381 56.400 0.092 0.000 0.921 314 E CB 0.527 30.280 29.700 0.088 0.000 0.950 314 E HN 0.883 nan 8.360 nan 0.000 0.438 315 R N -0.385 120.148 120.500 0.055 0.000 2.750 315 R HA 0.534 4.858 4.340 -0.027 0.000 0.281 315 R C -0.246 176.083 176.300 0.048 0.000 0.972 315 R CA 0.072 56.199 56.100 0.044 0.000 0.912 315 R CB 2.087 32.404 30.300 0.030 0.000 1.187 315 R HN 0.735 nan 8.270 nan 0.000 0.464 316 D N 4.125 124.552 120.400 0.045 0.000 3.057 316 D HA 0.309 4.932 4.640 -0.027 0.000 0.246 316 D C 0.228 176.557 176.300 0.049 0.000 1.238 316 D CA -0.134 53.894 54.000 0.047 0.000 0.949 316 D CB -0.513 nan 40.800 nan 0.000 1.086 316 D HN 0.299 nan 8.370 nan 0.000 0.487 317 L N -2.822 118.435 121.223 0.056 0.000 2.304 317 L HA 0.795 5.119 4.340 -0.027 0.000 0.268 317 L C -2.252 174.670 176.870 0.086 0.000 1.010 317 L CA -2.564 52.315 54.840 0.066 0.000 0.813 317 L CB 0.916 43.012 42.059 0.063 0.000 1.315 317 L HN -0.162 nan 8.230 nan 0.000 0.445 318 P HA 0.096 nan 4.420 nan 0.000 0.262 318 P C -1.214 176.186 177.300 0.166 0.000 1.182 318 P CA 0.261 63.440 63.100 0.132 0.000 0.761 318 P CB 0.526 32.315 31.700 0.149 0.000 0.795 319 K N 0.993 121.490 120.400 0.162 0.000 2.281 319 K HA 0.468 4.772 4.320 -0.027 0.000 0.242 319 K C 0.776 177.471 176.600 0.157 0.000 0.971 319 K CA -0.717 55.663 56.287 0.155 0.000 0.834 319 K CB 1.596 34.158 32.500 0.104 0.000 1.181 319 K HN 0.462 nan 8.250 nan 0.000 0.435 320 T N -2.251 112.325 114.554 0.036 0.000 2.810 320 T HA 0.272 4.606 4.350 -0.027 0.000 0.277 320 T C 1.301 175.843 174.700 -0.263 0.000 0.973 320 T CA -0.281 61.661 62.100 -0.263 0.000 0.949 320 T CB 1.076 69.602 68.868 -0.570 0.000 1.075 320 T HN 0.553 nan 8.240 nan 0.000 0.537 321 A N 0.226 122.798 122.820 -0.414 0.000 2.125 321 A HA 0.027 4.330 4.320 -0.027 0.000 0.219 321 A C 2.200 179.563 177.584 -0.369 0.000 1.156 321 A CA 0.967 52.824 52.037 -0.300 0.000 0.671 321 A CB -0.901 17.924 19.000 -0.292 0.000 0.794 321 A HN 0.762 nan 8.150 nan 0.000 0.459 322 M N -1.486 117.757 119.600 -0.595 0.000 2.619 322 M HA 0.099 4.563 4.480 -0.027 0.000 0.251 322 M C 1.565 177.567 176.300 -0.497 0.000 1.106 322 M CA 0.984 55.823 55.300 -0.768 0.000 1.086 322 M CB -1.132 30.401 32.600 -1.779 0.000 1.465 322 M HN 0.770 nan 8.290 nan 0.000 0.506 323 G N -0.285 108.359 108.800 -0.260 0.000 2.143 323 G HA2 -0.196 3.748 3.960 -0.027 0.000 0.249 323 G HA3 -0.196 3.748 3.960 -0.027 0.000 0.249 323 G C -0.517 174.468 174.900 0.141 0.000 0.981 323 G CA -0.259 44.822 45.100 -0.032 0.000 0.665 323 G HN 0.420 nan 8.290 nan 0.000 0.528 324 W N 1.773 123.078 121.300 0.009 0.000 2.316 324 W HA 0.544 5.187 4.660 -0.028 0.000 0.311 324 W C 0.640 177.168 176.519 0.016 0.000 1.217 324 W CA -1.528 55.827 57.345 0.016 0.000 1.199 324 W CB 0.238 29.734 29.460 0.060 0.000 1.202 324 W HN 0.235 nan 8.180 nan 0.000 0.528 325 E N 3.093 123.400 120.200 0.179 0.000 2.351 325 E HA 0.085 4.419 4.350 -0.027 0.000 0.266 325 E C -0.070 176.634 176.600 0.174 0.000 1.031 325 E CA -0.026 56.442 56.400 0.114 0.000 0.911 325 E CB 0.752 30.451 29.700 -0.002 0.000 0.986 325 E HN 0.237 nan 8.360 nan 0.000 0.446 326 I N 3.963 124.685 120.570 0.254 0.000 2.329 326 I HA 0.014 4.168 4.170 -0.027 0.000 0.295 326 I C -0.408 175.856 176.117 0.245 0.000 1.109 326 I CA -0.170 61.343 61.300 0.356 0.000 1.297 326 I CB 0.285 38.534 38.000 0.415 0.000 1.433 326 I HN 0.231 nan 8.210 nan 0.000 0.509 327 V N 8.594 128.672 119.914 0.274 0.000 2.465 327 V HA 0.182 4.286 4.120 -0.027 0.000 0.263 327 V C -1.818 174.398 176.094 0.204 0.000 0.981 327 V CA -0.880 61.550 62.300 0.217 0.000 0.838 327 V CB 1.049 33.013 31.823 0.234 0.000 1.068 327 V HN 0.546 nan 8.190 nan 0.000 0.458 328 P HA -0.123 nan 4.420 nan 0.000 0.223 328 P C 1.559 178.703 177.300 -0.259 0.000 1.151 328 P CA 0.823 63.583 63.100 -0.567 0.000 0.787 328 P CB 0.308 31.597 31.700 -0.685 0.000 0.788 329 E N 0.064 120.202 120.200 -0.104 0.000 2.409 329 E HA -0.092 4.241 4.350 -0.027 0.000 0.198 329 E C 1.925 178.405 176.600 -0.200 0.000 1.024 329 E CA 1.385 57.740 56.400 -0.075 0.000 0.861 329 E CB -1.392 28.298 29.700 -0.016 0.000 0.788 329 E HN 0.204 nan 8.360 nan 0.000 0.521 330 G N 1.892 110.520 108.800 -0.287 0.000 2.422 330 G HA2 -0.207 3.736 3.960 -0.027 0.000 0.218 330 G HA3 -0.207 3.736 3.960 -0.027 0.000 0.218 330 G C 1.581 176.003 174.900 -0.797 0.000 1.140 330 G CA 0.597 45.335 45.100 -0.603 0.000 0.775 330 G HN 0.349 nan 8.290 nan 0.000 0.545 331 I N -0.892 119.191 120.570 -0.813 0.000 2.493 331 I HA -0.053 4.101 4.170 -0.027 0.000 0.254 331 I C 2.343 178.404 176.117 -0.092 0.000 1.160 331 I CA 0.857 61.892 61.300 -0.442 0.000 1.445 331 I CB 0.022 38.020 38.000 -0.004 0.000 1.086 331 I HN 0.329 nan 8.210 nan 0.000 0.433 332 Y N 0.023 120.227 120.300 -0.160 0.000 2.153 332 Y HA -0.292 4.241 4.550 -0.027 0.000 0.289 332 Y C 2.190 178.039 175.900 -0.086 0.000 1.127 332 Y CA 1.750 59.800 58.100 -0.083 0.000 1.131 332 Y CB -0.846 37.574 38.460 -0.067 0.000 0.995 332 Y HN 0.332 nan 8.280 nan 0.000 0.505 333 W N 0.763 121.824 121.300 -0.400 0.000 2.318 333 W HA -0.296 4.347 4.660 -0.028 0.000 0.313 333 W C 2.171 178.498 176.519 -0.320 0.000 1.221 333 W CA 2.553 59.617 57.345 -0.469 0.000 1.266 333 W CB -0.594 28.469 29.460 -0.662 0.000 1.150 333 W HN 0.238 nan 8.180 nan 0.000 0.496 334 I N 0.214 120.792 120.570 0.014 0.000 2.394 334 I HA -0.218 3.936 4.170 -0.027 0.000 0.251 334 I C 2.204 178.263 176.117 -0.097 0.000 1.136 334 I CA 1.525 62.879 61.300 0.090 0.000 1.425 334 I CB -0.524 37.676 38.000 0.333 0.000 1.079 334 I HN 0.028 nan 8.210 nan 0.000 0.425 335 L N -0.250 120.871 121.223 -0.170 0.000 2.044 335 L HA -0.157 4.166 4.340 -0.027 0.000 0.205 335 L C 2.526 179.222 176.870 -0.290 0.000 1.075 335 L CA 0.927 55.662 54.840 -0.175 0.000 0.747 335 L CB -0.712 41.284 42.059 -0.104 0.000 0.903 335 L HN 0.054 nan 8.230 nan 0.000 0.435 336 K N 0.431 120.548 120.400 -0.472 0.000 2.009 336 K HA -0.222 4.081 4.320 -0.027 0.000 0.210 336 K C 2.072 178.409 176.600 -0.438 0.000 1.049 336 K CA 1.438 57.429 56.287 -0.493 0.000 0.929 336 K CB -0.380 31.709 32.500 -0.684 0.000 0.714 336 K HN 0.048 nan 8.250 nan 0.000 0.440 337 K N 1.097 121.147 120.400 -0.583 0.000 2.057 337 K HA -0.081 4.223 4.320 -0.027 0.000 0.207 337 K C 2.000 178.477 176.600 -0.205 0.000 1.049 337 K CA 0.809 56.786 56.287 -0.517 0.000 0.931 337 K CB -0.452 31.466 32.500 -0.969 0.000 0.714 337 K HN -0.039 nan 8.250 nan 0.000 0.440 338 V N 0.943 120.734 119.914 -0.204 0.000 2.490 338 V HA -0.233 3.870 4.120 -0.027 0.000 0.250 338 V C 2.244 178.209 176.094 -0.214 0.000 1.061 338 V CA 1.937 64.040 62.300 -0.329 0.000 1.064 338 V CB -0.311 31.136 31.823 -0.626 0.000 0.670 338 V HN 0.404 nan 8.190 nan 0.000 0.461 339 K N -0.441 119.836 120.400 -0.205 0.000 2.062 339 K HA -0.179 4.125 4.320 -0.027 0.000 0.205 339 K C 2.061 178.552 176.600 -0.181 0.000 1.051 339 K CA 1.820 58.003 56.287 -0.173 0.000 0.941 339 K CB -0.158 32.246 32.500 -0.160 0.000 0.719 339 K HN 0.616 nan 8.250 nan 0.000 0.440 340 E N 0.319 120.398 120.200 -0.202 0.000 2.110 340 E HA -0.192 4.142 4.350 -0.027 0.000 0.193 340 E C 1.914 178.379 176.600 -0.226 0.000 0.988 340 E CA 1.351 57.635 56.400 -0.193 0.000 0.804 340 E CB 0.107 29.686 29.700 -0.201 0.000 0.745 340 E HN 0.425 nan 8.360 nan 0.000 0.458 341 E N -0.635 119.393 120.200 -0.286 0.000 2.060 341 E HA -0.082 4.251 4.350 -0.027 0.000 0.189 341 E C 1.177 177.315 176.600 -0.770 0.000 0.974 341 E CA 0.855 56.936 56.400 -0.533 0.000 0.808 341 E CB 0.186 29.552 29.700 -0.556 0.000 0.768 341 E HN 0.286 nan 8.360 nan 0.000 0.453 342 Y N -0.653 119.550 120.300 -0.162 0.000 2.423 342 Y HA 0.201 4.734 4.550 -0.028 0.000 0.257 342 Y C 0.228 175.837 175.900 -0.485 0.000 1.087 342 Y CA -0.406 57.469 58.100 -0.376 0.000 1.258 342 Y CB 0.279 38.489 38.460 -0.417 0.000 1.237 342 Y HN -0.073 nan 8.280 nan 0.000 0.517 343 N N 1.248 119.825 118.700 -0.205 0.000 2.688 343 N HA -0.132 4.592 4.740 -0.027 0.000 0.258 343 N C -2.952 172.462 175.510 -0.160 0.000 1.016 343 N CA 0.077 53.027 53.050 -0.166 0.000 0.747 343 N CB -0.398 38.007 38.487 -0.137 0.000 0.895 343 N HN 0.120 nan 8.380 nan 0.000 0.543 344 P HA 0.158 nan 4.420 nan 0.000 0.275 344 P C -1.722 175.613 177.300 0.059 0.000 1.227 344 P CA -1.144 61.964 63.100 0.013 0.000 0.781 344 P CB 0.667 32.436 31.700 0.116 0.000 0.906 345 P HA -0.095 nan 4.420 nan 0.000 0.216 345 P C -0.021 177.337 177.300 0.095 0.000 1.150 345 P CA 1.545 64.705 63.100 0.100 0.000 0.837 345 P CB 0.510 32.290 31.700 0.133 0.000 0.786 346 E N -1.020 119.268 120.200 0.147 0.000 2.308 346 E HA 0.472 4.806 4.350 -0.027 0.000 0.275 346 E C -1.292 175.407 176.600 0.165 0.000 0.890 346 E CA -0.875 55.594 56.400 0.116 0.000 0.754 346 E CB 3.010 32.814 29.700 0.174 0.000 1.207 346 E HN -0.287 nan 8.360 nan 0.000 0.426 347 V N 2.538 122.473 119.914 0.036 0.000 2.769 347 V HA 0.488 4.591 4.120 -0.027 0.000 0.312 347 V C -1.203 174.867 176.094 -0.040 0.000 1.061 347 V CA -0.773 61.591 62.300 0.106 0.000 0.931 347 V CB 1.110 32.977 31.823 0.073 0.000 1.010 347 V HN 0.587 nan 8.190 nan 0.000 0.433 348 Y N 2.386 122.791 120.300 0.175 0.000 2.536 348 Y HA 0.581 5.114 4.550 -0.028 0.000 0.347 348 Y C -0.055 175.954 175.900 0.181 0.000 1.000 348 Y CA -1.118 57.063 58.100 0.134 0.000 1.051 348 Y CB 1.850 40.365 38.460 0.092 0.000 1.259 348 Y HN 0.328 nan 8.280 nan 0.000 0.468 349 I N 2.492 123.283 120.570 0.369 0.000 2.291 349 I HA 0.086 4.240 4.170 -0.027 0.000 0.292 349 I C 0.945 177.232 176.117 0.284 0.000 1.064 349 I CA -0.017 61.461 61.300 0.298 0.000 1.269 349 I CB 0.573 38.751 38.000 0.297 0.000 1.418 349 I HN 0.804 nan 8.210 nan 0.000 0.485 350 T N 1.809 116.476 114.554 0.188 0.000 3.081 350 T HA 0.155 4.489 4.350 -0.027 0.000 0.250 350 T C 0.568 175.309 174.700 0.068 0.000 1.100 350 T CA 0.009 62.120 62.100 0.019 0.000 1.038 350 T CB 0.552 69.373 68.868 -0.078 0.000 0.962 350 T HN 0.620 nan 8.240 nan 0.000 0.516 351 E N 0.794 121.076 120.200 0.136 0.000 2.415 351 E HA 0.255 4.589 4.350 -0.027 0.000 0.302 351 E C -1.990 174.738 176.600 0.215 0.000 0.907 351 E CA -0.541 55.977 56.400 0.196 0.000 0.798 351 E CB 1.106 30.870 29.700 0.107 0.000 1.315 351 E HN 0.257 nan 8.360 nan 0.000 0.396 352 N N 3.212 122.048 118.700 0.227 0.000 2.371 352 N HA 0.653 5.377 4.740 -0.027 0.000 0.280 352 N C -1.229 174.545 175.510 0.441 0.000 1.084 352 N CA -0.034 53.220 53.050 0.341 0.000 0.892 352 N CB 2.165 40.843 38.487 0.319 0.000 1.653 352 N HN 0.632 nan 8.380 nan 0.000 0.480 353 G N 0.626 109.733 108.800 0.512 0.000 2.356 353 G HA2 0.684 4.628 3.960 -0.027 0.000 0.294 353 G HA3 0.684 4.628 3.960 -0.027 0.000 0.294 353 G C -2.147 172.765 174.900 0.020 0.000 1.423 353 G CA -0.099 45.234 45.100 0.388 0.000 0.806 353 G HN 0.710 nan 8.290 nan 0.000 0.527 354 A N -1.168 121.528 122.820 -0.208 0.000 2.572 354 A HA 1.019 5.323 4.320 -0.027 0.000 0.295 354 A C -0.240 176.716 177.584 -1.047 0.000 1.072 354 A CA 0.154 51.745 52.037 -0.743 0.000 0.691 354 A CB 1.497 19.691 19.000 -1.343 0.000 1.291 354 A HN 2.441 nan 8.150 nan 0.000 0.404 355 A N 0.783 122.669 122.820 -1.556 0.000 2.292 355 A HA 0.865 5.169 4.320 -0.027 0.000 0.319 355 A C -1.089 175.814 177.584 -1.135 0.000 1.206 355 A CA -0.152 51.048 52.037 -1.395 0.000 0.835 355 A CB 0.028 18.131 19.000 -1.495 0.000 1.164 355 A HN 0.828 nan 8.150 nan 0.000 0.505 356 F N -0.376 119.372 119.950 -0.338 0.000 2.643 356 F HA 0.327 4.838 4.527 -0.027 0.000 0.314 356 F C 0.052 175.778 175.800 -0.124 0.000 1.096 356 F CA -0.859 57.026 58.000 -0.191 0.000 0.953 356 F CB 1.760 40.681 39.000 -0.131 0.000 1.345 356 F HN 0.573 nan 8.300 nan 0.000 0.468 357 D N 0.577 121.068 120.400 0.153 0.000 2.644 357 D HA 0.031 4.655 4.640 -0.027 0.000 0.252 357 D C -0.838 175.518 176.300 0.094 0.000 1.254 357 D CA 0.240 54.290 54.000 0.083 0.000 0.884 357 D CB -0.642 40.195 40.800 0.062 0.000 1.034 357 D HN 0.255 nan 8.370 nan 0.000 0.473 358 D N 0.944 121.417 120.400 0.122 0.000 2.982 358 D HA -0.084 4.540 4.640 -0.027 0.000 0.222 358 D C 0.385 176.749 176.300 0.107 0.000 1.124 358 D CA 0.544 54.618 54.000 0.124 0.000 0.810 358 D CB 0.457 41.387 40.800 0.217 0.000 1.152 358 D HN 0.045 nan 8.370 nan 0.000 0.538 359 V N -0.248 119.648 119.914 -0.030 0.000 2.715 359 V HA 0.401 4.504 4.120 -0.027 0.000 0.310 359 V C 0.365 176.293 176.094 -0.277 0.000 1.054 359 V CA -1.238 61.000 62.300 -0.104 0.000 0.928 359 V CB 1.857 33.656 31.823 -0.041 0.000 1.007 359 V HN 0.219 nan 8.190 nan 0.000 0.437 360 V N 2.855 122.545 119.914 -0.374 0.000 2.446 360 V HA 0.196 4.299 4.120 -0.027 0.000 0.276 360 V C 0.904 176.886 176.094 -0.187 0.000 1.030 360 V CA 0.404 62.488 62.300 -0.361 0.000 1.033 360 V CB 0.195 31.818 31.823 -0.332 0.000 0.993 360 V HN 0.990 nan 8.190 nan 0.000 0.477 361 S N 3.835 119.434 115.700 -0.168 0.000 2.603 361 S HA 0.340 4.794 4.470 -0.027 0.000 0.268 361 S C 1.724 176.292 174.600 -0.052 0.000 1.317 361 S CA 0.126 58.290 58.200 -0.060 0.000 1.012 361 S CB 1.355 64.577 63.200 0.036 0.000 0.926 361 S HN 1.007 nan 8.310 nan 0.000 0.539 362 E N 1.691 121.884 120.200 -0.012 0.000 2.147 362 E HA -0.271 4.062 4.350 -0.027 0.000 0.199 362 E C 1.215 177.806 176.600 -0.015 0.000 1.005 362 E CA 1.887 58.279 56.400 -0.013 0.000 0.810 362 E CB -1.166 nan 29.700 nan 0.000 0.736 362 E HN 0.861 nan 8.360 nan 0.000 0.460 363 D N -1.693 118.709 120.400 0.003 0.000 2.392 363 D HA 0.187 4.811 4.640 -0.027 0.000 0.228 363 D C 1.531 177.809 176.300 -0.037 0.000 1.003 363 D CA 1.172 55.173 54.000 0.001 0.000 0.917 363 D CB -0.421 40.411 40.800 0.054 0.000 0.890 363 D HN 1.035 nan 8.370 nan 0.000 0.532 364 G N -1.219 107.538 108.800 -0.071 0.000 2.176 364 G HA2 -0.251 3.693 3.960 -0.027 0.000 0.253 364 G HA3 -0.251 3.693 3.960 -0.027 0.000 0.253 364 G C 0.656 175.478 174.900 -0.129 0.000 0.979 364 G CA 0.596 45.642 45.100 -0.090 0.000 0.641 364 G HN 0.840 nan 8.290 nan 0.000 0.530 365 R N -0.746 119.644 120.500 -0.184 0.000 2.705 365 R HA 0.920 5.244 4.340 -0.027 0.000 0.246 365 R C -0.061 176.007 176.300 -0.386 0.000 1.142 365 R CA 0.175 56.125 56.100 -0.250 0.000 1.114 365 R CB 0.967 nan 30.300 nan 0.000 1.256 365 R HN 1.017 nan 8.270 nan 0.000 0.536 366 V N 2.481 122.178 119.914 -0.361 0.000 2.349 366 V HA 0.283 4.387 4.120 -0.027 0.000 0.284 366 V C -0.869 175.073 176.094 -0.254 0.000 1.014 366 V CA -0.902 61.202 62.300 -0.326 0.000 0.826 366 V CB 1.024 32.688 31.823 -0.265 0.000 1.009 366 V HN 0.852 nan 8.190 nan 0.000 0.431 367 H N 4.412 123.456 119.070 -0.043 0.000 3.004 367 H HA 0.261 4.800 4.556 -0.028 0.000 0.267 367 H C -0.402 174.897 175.328 -0.049 0.000 1.165 367 H CA -0.432 55.598 56.048 -0.029 0.000 1.450 367 H CB 0.593 30.333 29.762 -0.037 0.000 1.488 367 H HN 0.758 nan 8.280 nan 0.000 0.478 368 D N 2.335 122.764 120.400 0.049 0.000 2.551 368 D HA 0.020 4.644 4.640 -0.027 0.000 0.294 368 D C 1.061 177.312 176.300 -0.082 0.000 1.201 368 D CA -0.719 53.264 54.000 -0.028 0.000 0.941 368 D CB 0.833 41.632 40.800 -0.002 0.000 0.995 368 D HN 0.176 nan 8.370 nan 0.000 0.502 369 Q N 0.949 120.688 119.800 -0.101 0.000 2.167 369 Q HA -0.104 4.219 4.340 -0.027 0.000 0.202 369 Q C 1.294 177.161 176.000 -0.221 0.000 0.970 369 Q CA 1.268 56.986 55.803 -0.142 0.000 0.855 369 Q CB -0.126 28.547 28.738 -0.110 0.000 0.911 369 Q HN 0.278 nan 8.270 nan 0.000 0.438 370 N N 0.045 118.536 118.700 -0.348 0.000 2.036 370 N HA -0.189 4.534 4.740 -0.027 0.000 0.195 370 N C 1.579 176.810 175.510 -0.465 0.000 1.037 370 N CA 1.542 54.202 53.050 -0.650 0.000 0.855 370 N CB -0.258 37.408 38.487 -1.367 0.000 1.033 370 N HN 0.278 nan 8.380 nan 0.000 0.423 371 R N 0.360 120.711 120.500 -0.247 0.000 2.090 371 R HA 0.099 4.423 4.340 -0.027 0.000 0.228 371 R C 2.303 178.630 176.300 0.045 0.000 1.110 371 R CA 0.628 56.840 56.100 0.187 0.000 0.973 371 R CB -0.232 30.199 30.300 0.218 0.000 0.869 371 R HN 0.184 nan 8.270 nan 0.000 0.440 372 I N 1.267 121.727 120.570 -0.182 0.000 2.163 372 I HA -0.315 3.839 4.170 -0.027 0.000 0.243 372 I C 1.492 177.292 176.117 -0.528 0.000 1.085 372 I CA 1.507 62.473 61.300 -0.556 0.000 1.347 372 I CB -0.230 37.415 38.000 -0.592 0.000 1.044 372 I HN 0.238 nan 8.210 nan 0.000 0.408 373 D N -0.219 120.042 120.400 -0.232 0.000 2.117 373 D HA -0.239 4.385 4.640 -0.027 0.000 0.197 373 D C 1.866 178.209 176.300 0.072 0.000 0.987 373 D CA 1.288 55.233 54.000 -0.093 0.000 0.829 373 D CB -0.519 40.255 40.800 -0.044 0.000 0.961 373 D HN 0.352 nan 8.370 nan 0.000 0.460 374 Y N 1.649 122.005 120.300 0.094 0.000 2.053 374 Y HA -0.236 4.297 4.550 -0.028 0.000 0.277 374 Y C 2.278 178.398 175.900 0.365 0.000 1.159 374 Y CA 1.622 59.901 58.100 0.299 0.000 1.125 374 Y CB -0.497 38.191 38.460 0.380 0.000 0.969 374 Y HN -0.094 nan 8.280 nan 0.000 0.492 375 L N 0.095 121.590 121.223 0.453 0.000 2.083 375 L HA -0.229 4.094 4.340 -0.027 0.000 0.209 375 L C 2.816 179.923 176.870 0.395 0.000 1.083 375 L CA 1.728 56.848 54.840 0.466 0.000 0.752 375 L CB -1.234 41.088 42.059 0.438 0.000 0.899 375 L HN 0.291 nan 8.230 nan 0.000 0.433 376 K N 0.568 121.074 120.400 0.177 0.000 2.032 376 K HA -0.111 4.193 4.320 -0.027 0.000 0.209 376 K C 2.234 178.978 176.600 0.240 0.000 1.048 376 K CA 1.674 58.148 56.287 0.311 0.000 0.927 376 K CB -1.306 31.289 32.500 0.158 0.000 0.712 376 K HN 0.436 nan 8.250 nan 0.000 0.441 377 A N 0.473 123.382 122.820 0.147 0.000 1.930 377 A HA -0.076 4.227 4.320 -0.027 0.000 0.217 377 A C 2.272 179.873 177.584 0.028 0.000 1.175 377 A CA 1.955 54.022 52.037 0.050 0.000 0.627 377 A CB -0.537 18.444 19.000 -0.030 0.000 0.815 377 A HN 0.763 nan 8.150 nan 0.000 0.443 378 H N -0.445 118.692 119.070 0.112 0.000 2.307 378 H HA 0.082 4.621 4.556 -0.028 0.000 0.303 378 H C 1.915 177.425 175.328 0.303 0.000 1.073 378 H CA 1.751 57.919 56.048 0.200 0.000 1.338 378 H CB -0.180 29.724 29.762 0.236 0.000 1.389 378 H HN 0.402 nan 8.280 nan 0.000 0.503 379 I N 0.102 120.922 120.570 0.417 0.000 2.264 379 I HA -0.244 3.910 4.170 -0.027 0.000 0.248 379 I C 2.570 178.976 176.117 0.483 0.000 1.111 379 I CA 1.321 62.841 61.300 0.367 0.000 1.382 379 I CB -0.446 37.720 38.000 0.277 0.000 1.060 379 I HN 0.396 nan 8.210 nan 0.000 0.418 380 G N -0.194 108.801 108.800 0.326 0.000 2.408 380 G HA2 -0.202 3.742 3.960 -0.027 0.000 0.217 380 G HA3 -0.202 3.742 3.960 -0.027 0.000 0.217 380 G C 1.570 176.617 174.900 0.245 0.000 1.150 380 G CA 0.246 45.484 45.100 0.230 0.000 0.776 380 G HN 0.284 nan 8.290 nan 0.000 0.542 381 Q N 0.422 120.339 119.800 0.195 0.000 2.172 381 Q HA 0.089 4.413 4.340 -0.027 0.000 0.200 381 Q C 2.891 179.055 176.000 0.273 0.000 0.964 381 Q CA 1.154 57.058 55.803 0.169 0.000 0.855 381 Q CB -0.446 28.347 28.738 0.092 0.000 0.918 381 Q HN 0.461 nan 8.270 nan 0.000 0.444 382 A N -0.009 123.013 122.820 0.337 0.000 1.873 382 A HA -0.175 4.129 4.320 -0.027 0.000 0.215 382 A C 1.885 179.629 177.584 0.266 0.000 1.186 382 A CA 1.167 53.424 52.037 0.367 0.000 0.616 382 A CB -1.143 18.169 19.000 0.520 0.000 0.823 382 A HN 0.511 nan 8.150 nan 0.000 0.442 383 W N 0.980 122.278 121.300 -0.004 0.000 2.304 383 W HA -0.277 4.373 4.660 -0.017 0.000 0.315 383 W C 2.252 178.637 176.519 -0.224 0.000 1.233 383 W CA 2.620 59.682 57.345 -0.471 0.000 1.261 383 W CB -0.078 29.002 29.460 -0.633 0.000 1.150 383 W HN 0.311 nan 8.180 nan 0.000 0.494 384 K N -0.051 120.415 120.400 0.111 0.000 2.057 384 K HA -0.195 4.109 4.320 -0.027 0.000 0.207 384 K C 2.187 178.789 176.600 0.004 0.000 1.049 384 K CA 1.684 57.962 56.287 -0.015 0.000 0.931 384 K CB -0.551 31.977 32.500 0.048 0.000 0.714 384 K HN 0.173 nan 8.250 nan 0.000 0.440 385 A N 1.472 124.388 122.820 0.159 0.000 1.883 385 A HA -0.191 4.112 4.320 -0.027 0.000 0.217 385 A C 2.086 179.619 177.584 -0.085 0.000 1.186 385 A CA 1.771 53.858 52.037 0.083 0.000 0.624 385 A CB -0.680 18.351 19.000 0.051 0.000 0.822 385 A HN 0.356 nan 8.150 nan 0.000 0.444 386 I N -0.215 120.254 120.570 -0.168 0.000 2.151 386 I HA -0.332 3.822 4.170 -0.027 0.000 0.243 386 I C 2.629 178.558 176.117 -0.313 0.000 1.080 386 I CA 1.507 62.661 61.300 -0.243 0.000 1.339 386 I CB -0.436 37.364 38.000 -0.332 0.000 1.039 386 I HN 0.348 nan 8.210 nan 0.000 0.409 387 Q N 0.926 120.434 119.800 -0.487 0.000 2.197 387 Q HA -0.230 4.094 4.340 -0.027 0.000 0.207 387 Q C 1.421 177.277 176.000 -0.241 0.000 0.984 387 Q CA 1.513 57.044 55.803 -0.454 0.000 0.869 387 Q CB -0.617 27.743 28.738 -0.631 0.000 0.906 387 Q HN 0.658 nan 8.270 nan 0.000 0.426 388 E N -0.575 119.527 120.200 -0.164 0.000 2.403 388 E HA 0.277 4.611 4.350 -0.027 0.000 0.188 388 E C 0.558 177.097 176.600 -0.102 0.000 1.056 388 E CA 0.283 56.627 56.400 -0.094 0.000 0.892 388 E CB 0.219 29.907 29.700 -0.018 0.000 1.049 388 E HN 0.458 nan 8.360 nan 0.000 0.465 389 G N 0.834 109.562 108.800 -0.121 0.000 2.176 389 G HA2 -0.269 3.675 3.960 -0.027 0.000 0.232 389 G HA3 -0.269 3.675 3.960 -0.027 0.000 0.232 389 G C 0.403 175.246 174.900 -0.094 0.000 0.986 389 G CA -0.108 44.932 45.100 -0.101 0.000 0.643 389 G HN 0.192 nan 8.290 nan 0.000 0.522 390 V N 2.613 122.466 119.914 -0.102 0.000 2.521 390 V HA 0.310 4.414 4.120 -0.027 0.000 0.286 390 V C -0.731 175.328 176.094 -0.058 0.000 1.034 390 V CA -0.278 61.970 62.300 -0.087 0.000 1.045 390 V CB 1.150 32.918 31.823 -0.091 0.000 0.974 390 V HN 0.248 nan 8.190 nan 0.000 0.480 391 P HA 0.099 nan 4.420 nan 0.000 0.228 391 P C -0.289 176.989 177.300 -0.036 0.000 1.748 391 P CA -0.390 62.691 63.100 -0.032 0.000 0.909 391 P CB 0.056 31.743 31.700 -0.022 0.000 1.882 392 L N 1.396 122.621 121.223 0.003 0.000 2.500 392 L HA 0.043 4.366 4.340 -0.027 0.000 0.272 392 L C 1.214 178.112 176.870 0.047 0.000 1.149 392 L CA 0.882 55.751 54.840 0.048 0.000 0.897 392 L CB 0.276 42.446 42.059 0.185 0.000 1.178 392 L HN -0.099 nan 8.230 nan 0.000 0.473 393 K N 3.870 124.077 120.400 -0.321 0.000 2.354 393 K HA 0.451 4.755 4.320 -0.027 0.000 0.194 393 K C 0.480 176.544 176.600 -0.892 0.000 1.038 393 K CA 0.546 56.513 56.287 -0.533 0.000 1.052 393 K CB 0.864 32.859 32.500 -0.841 0.000 0.861 393 K HN 0.759 nan 8.250 nan 0.000 0.535 394 G N 0.238 108.470 108.800 -0.946 0.000 2.523 394 G HA2 0.396 4.340 3.960 -0.027 0.000 0.291 394 G HA3 0.396 4.340 3.960 -0.027 0.000 0.291 394 G C -2.343 172.305 174.900 -0.420 0.000 1.450 394 G CA -0.611 43.833 45.100 -1.093 0.000 0.790 394 G HN 0.002 nan 8.290 nan 0.000 0.496 395 Y N 0.055 119.983 120.300 -0.621 0.000 2.401 395 Y HA 0.724 5.260 4.550 -0.023 0.000 0.330 395 Y C -2.006 173.844 175.900 -0.084 0.000 1.071 395 Y CA -1.605 56.461 58.100 -0.057 0.000 1.049 395 Y CB 1.588 40.127 38.460 0.131 0.000 1.239 395 Y HN 0.458 nan 8.280 nan 0.000 0.437 396 F N 5.642 125.450 119.950 -0.237 0.000 2.449 396 F HA 0.558 5.071 4.527 -0.023 0.000 0.342 396 F C -0.440 175.237 175.800 -0.205 0.000 1.127 396 F CA -1.148 56.800 58.000 -0.088 0.000 0.975 396 F CB 1.658 40.622 39.000 -0.061 0.000 1.146 396 F HN 0.209 nan 8.300 nan 0.000 0.444 397 V N 3.756 123.733 119.914 0.105 0.000 2.530 397 V HA -0.009 4.095 4.120 -0.027 0.000 0.282 397 V C -0.387 175.817 176.094 0.183 0.000 1.048 397 V CA -0.574 61.776 62.300 0.083 0.000 0.997 397 V CB 0.918 32.658 31.823 -0.137 0.000 0.987 397 V HN 0.735 nan 8.190 nan 0.000 0.477 398 W N 5.726 127.078 121.300 0.086 0.000 2.316 398 W HA 0.586 5.229 4.660 -0.027 0.000 0.308 398 W C -0.114 176.484 176.519 0.131 0.000 1.106 398 W CA -0.119 57.271 57.345 0.074 0.000 1.262 398 W CB 1.622 31.089 29.460 0.011 0.000 1.233 398 W HN 0.617 nan 8.180 nan 0.000 0.447 399 S N 4.059 119.569 115.700 -0.316 0.000 2.661 399 S HA 0.301 4.754 4.470 -0.027 0.000 0.285 399 S C 0.381 174.792 174.600 -0.314 0.000 1.138 399 S CA -0.690 57.069 58.200 -0.734 0.000 0.855 399 S CB 1.501 63.781 63.200 -1.533 0.000 1.136 399 S HN 0.538 nan 8.310 nan 0.000 0.484 400 L N 2.380 123.450 121.223 -0.255 0.000 1.989 400 L HA 0.294 4.617 4.340 -0.027 0.000 0.211 400 L C -0.055 176.731 176.870 -0.140 0.000 1.071 400 L CA 1.964 56.724 54.840 -0.134 0.000 0.749 400 L CB -0.391 41.609 42.059 -0.098 0.000 0.890 400 L HN 0.637 nan 8.230 nan 0.000 0.431 401 L N -0.029 121.084 121.223 -0.182 0.000 2.346 401 L HA 0.360 4.683 4.340 -0.027 0.000 0.274 401 L C -0.431 176.364 176.870 -0.126 0.000 1.007 401 L CA -1.267 53.495 54.840 -0.130 0.000 0.818 401 L CB 1.153 43.157 42.059 -0.092 0.000 1.284 401 L HN -0.088 nan 8.230 nan 0.000 0.424 402 D N 2.264 122.612 120.400 -0.087 0.000 2.548 402 D HA 0.100 4.724 4.640 -0.027 0.000 0.231 402 D C -0.361 176.002 176.300 0.105 0.000 1.142 402 D CA 0.892 54.880 54.000 -0.019 0.000 0.866 402 D CB 0.398 41.106 40.800 -0.154 0.000 1.190 402 D HN 0.719 nan 8.370 nan 0.000 0.469 403 N N -0.691 118.122 118.700 0.189 0.000 3.378 403 N HA 0.194 4.918 4.740 -0.027 0.000 0.294 403 N C -1.417 174.128 175.510 0.059 0.000 1.544 403 N CA -0.899 52.260 53.050 0.181 0.000 0.872 403 N CB 0.068 38.551 38.487 -0.006 0.000 1.670 403 N HN 0.203 nan 8.380 nan 0.000 0.551 404 F N 0.998 120.759 119.950 -0.315 0.000 2.490 404 F HA 0.255 4.765 4.527 -0.027 0.000 0.357 404 F C 0.859 176.222 175.800 -0.728 0.000 1.166 404 F CA -0.269 57.241 58.000 -0.816 0.000 1.116 404 F CB 0.371 38.883 39.000 -0.813 0.000 1.171 404 F HN 0.640 nan 8.300 nan 0.000 0.576 405 E N 7.067 126.733 120.200 -0.891 0.000 2.545 405 E HA 0.122 4.456 4.350 -0.027 0.000 0.271 405 E C -0.200 175.988 176.600 -0.688 0.000 1.508 405 E CA 0.186 56.195 56.400 -0.652 0.000 1.774 405 E CB -0.640 28.945 29.700 -0.192 0.000 1.460 405 E HN 0.746 nan 8.360 nan 0.000 0.449 406 W N -0.290 120.384 121.300 -1.043 0.000 2.245 406 W HA -0.467 4.177 4.660 -0.028 0.000 0.286 406 W C 1.766 178.084 176.519 -0.335 0.000 1.350 406 W CA 0.501 57.406 57.345 -0.733 0.000 1.307 406 W CB -1.739 27.502 29.460 -0.364 0.000 0.894 406 W HN 0.217 nan 8.180 nan 0.000 0.518 407 A N 0.148 123.260 122.820 0.486 0.000 2.121 407 A HA -0.122 4.182 4.320 -0.027 0.000 0.218 407 A C 1.561 179.237 177.584 0.154 0.000 1.154 407 A CA 1.938 54.239 52.037 0.439 0.000 0.679 407 A CB -0.559 18.764 19.000 0.537 0.000 0.795 407 A HN 0.463 nan 8.150 nan 0.000 0.458 408 E N -0.590 119.622 120.200 0.020 0.000 2.435 408 E HA 0.203 4.537 4.350 -0.027 0.000 0.195 408 E C 1.492 177.981 176.600 -0.185 0.000 1.029 408 E CA 0.608 56.977 56.400 -0.053 0.000 0.865 408 E CB -0.446 29.231 29.700 -0.039 0.000 0.833 408 E HN 0.638 nan 8.360 nan 0.000 0.510 409 G N 1.318 109.846 108.800 -0.453 0.000 2.564 409 G HA2 -0.356 3.588 3.960 -0.027 0.000 0.273 409 G HA3 -0.356 3.588 3.960 -0.027 0.000 0.273 409 G C 0.372 174.901 174.900 -0.618 0.000 1.242 409 G CA 0.418 45.147 45.100 -0.618 0.000 0.951 409 G HN 0.309 nan 8.290 nan 0.000 0.564 410 Y N 1.820 122.042 120.300 -0.130 0.000 2.529 410 Y HA 0.235 4.768 4.550 -0.028 0.000 0.290 410 Y C 2.959 178.845 175.900 -0.024 0.000 1.177 410 Y CA 1.276 59.299 58.100 -0.128 0.000 1.305 410 Y CB 0.044 38.312 38.460 -0.319 0.000 1.047 410 Y HN 0.612 nan 8.280 nan 0.000 0.522 411 S N -0.870 114.852 115.700 0.036 0.000 2.481 411 S HA -0.015 4.439 4.470 -0.027 0.000 0.231 411 S C 0.544 175.140 174.600 -0.006 0.000 0.996 411 S CA 0.380 58.599 58.200 0.032 0.000 0.942 411 S CB -0.028 63.174 63.200 0.004 0.000 0.768 411 S HN -0.010 nan 8.310 nan 0.000 0.520 412 K N 1.826 122.209 120.400 -0.028 0.000 2.413 412 K HA 0.428 4.732 4.320 -0.027 0.000 0.257 412 K C -0.992 175.590 176.600 -0.030 0.000 0.946 412 K CA -0.192 56.044 56.287 -0.086 0.000 0.823 412 K CB 1.759 34.201 32.500 -0.097 0.000 1.109 412 K HN 0.255 nan 8.250 nan 0.000 0.427 413 R N 2.519 122.942 120.500 -0.128 0.000 2.265 413 R HA 0.341 4.665 4.340 -0.027 0.000 0.328 413 R C 0.186 176.380 176.300 -0.177 0.000 0.969 413 R CA -0.258 55.804 56.100 -0.062 0.000 0.832 413 R CB 0.538 30.812 30.300 -0.043 0.000 1.139 413 R HN 0.510 nan 8.270 nan 0.000 0.457 414 F N 0.316 120.239 119.950 -0.045 0.000 2.720 414 F HA 0.222 4.732 4.527 -0.028 0.000 0.301 414 F C 1.711 177.469 175.800 -0.069 0.000 1.103 414 F CA -0.232 57.749 58.000 -0.031 0.000 1.291 414 F CB 0.714 39.784 39.000 0.118 0.000 1.086 414 F HN 0.632 nan 8.300 nan 0.000 0.592 415 G N 0.938 109.768 108.800 0.051 0.000 2.664 415 G HA2 0.235 4.178 3.960 -0.027 0.000 0.242 415 G HA3 0.235 4.178 3.960 -0.027 0.000 0.242 415 G C 0.939 175.843 174.900 0.006 0.000 1.225 415 G CA -0.164 44.921 45.100 -0.025 0.000 0.849 415 G HN 0.401 nan 8.290 nan 0.000 0.581 416 I N -2.280 118.280 120.570 -0.016 0.000 4.070 416 I HA 0.313 4.467 4.170 -0.027 0.000 0.328 416 I C -0.243 175.856 176.117 -0.031 0.000 1.298 416 I CA -0.186 61.116 61.300 0.003 0.000 1.173 416 I CB 0.354 38.365 38.000 0.018 0.000 1.051 416 I HN 0.029 nan 8.210 nan 0.000 0.409 417 V N 1.563 121.451 119.914 -0.042 0.000 2.417 417 V HA 0.299 4.403 4.120 -0.027 0.000 0.291 417 V C -0.690 175.398 176.094 -0.009 0.000 1.024 417 V CA -0.659 61.616 62.300 -0.042 0.000 0.861 417 V CB 1.162 32.945 31.823 -0.066 0.000 0.985 417 V HN 0.198 nan 8.190 nan 0.000 0.436 418 Y N 4.555 124.787 120.300 -0.115 0.000 2.309 418 Y HA 0.551 5.084 4.550 -0.027 0.000 0.327 418 Y C -0.142 175.650 175.900 -0.180 0.000 1.172 418 Y CA 0.015 58.033 58.100 -0.135 0.000 1.280 418 Y CB 1.364 39.751 38.460 -0.121 0.000 1.234 418 Y HN 0.412 nan 8.280 nan 0.000 0.512 419 V N 6.034 125.560 119.914 -0.648 0.000 2.483 419 V HA 0.163 4.267 4.120 -0.027 0.000 0.297 419 V C -0.891 174.663 176.094 -0.901 0.000 1.027 419 V CA -1.062 60.878 62.300 -0.600 0.000 0.855 419 V CB 1.627 33.111 31.823 -0.565 0.000 0.995 419 V HN 0.726 nan 8.190 nan 0.000 0.424 420 D N 3.589 123.744 120.400 -0.408 0.000 2.411 420 D HA 0.192 4.816 4.640 -0.027 0.000 0.225 420 D C 0.424 176.578 176.300 -0.243 0.000 1.156 420 D CA -0.200 53.650 54.000 -0.250 0.000 0.874 420 D CB 0.939 41.742 40.800 0.005 0.000 1.034 420 D HN 0.477 nan 8.370 nan 0.000 0.502 421 Y N 1.680 121.908 120.300 -0.119 0.000 2.403 421 Y HA -0.195 4.339 4.550 -0.027 0.000 0.291 421 Y C 2.673 178.509 175.900 -0.108 0.000 1.143 421 Y CA 1.096 59.105 58.100 -0.153 0.000 1.257 421 Y CB -0.517 37.799 38.460 -0.239 0.000 0.984 421 Y HN 0.445 nan 8.280 nan 0.000 0.550 422 S N -1.263 114.469 115.700 0.054 0.000 2.383 422 S HA -0.144 4.309 4.470 -0.027 0.000 0.227 422 S C 1.864 176.470 174.600 0.010 0.000 1.026 422 S CA 1.504 59.720 58.200 0.026 0.000 0.981 422 S CB -0.876 62.338 63.200 0.024 0.000 0.818 422 S HN 0.535 nan 8.310 nan 0.000 0.472 423 T N -3.609 110.945 114.554 -0.000 0.000 2.985 423 T HA 0.252 4.586 4.350 -0.027 0.000 0.254 423 T C 0.553 175.245 174.700 -0.014 0.000 1.021 423 T CA 0.232 62.328 62.100 -0.007 0.000 0.957 423 T CB -0.047 68.816 68.868 -0.008 0.000 1.047 423 T HN 0.162 nan 8.240 nan 0.000 0.511 424 Q N -0.141 119.646 119.800 -0.021 0.000 2.452 424 Q HA -0.147 4.177 4.340 -0.027 0.000 0.248 424 Q C 0.281 176.256 176.000 -0.042 0.000 0.874 424 Q CA 1.557 57.344 55.803 -0.026 0.000 1.208 424 Q CB -2.638 26.099 28.738 -0.001 0.000 1.569 424 Q HN 0.956 nan 8.270 nan 0.000 0.579 425 K N 1.115 121.490 120.400 -0.042 0.000 2.379 425 K HA 0.419 4.722 4.320 -0.027 0.000 0.284 425 K C 0.149 176.729 176.600 -0.034 0.000 1.044 425 K CA -0.065 56.204 56.287 -0.030 0.000 0.974 425 K CB 0.266 32.758 32.500 -0.014 0.000 0.962 425 K HN 0.105 nan 8.250 nan 0.000 0.474 426 R N 0.954 121.435 120.500 -0.031 0.000 2.308 426 R HA 0.548 4.872 4.340 -0.027 0.000 0.305 426 R C -0.441 175.858 176.300 -0.002 0.000 1.053 426 R CA -0.669 55.415 56.100 -0.027 0.000 0.957 426 R CB 0.399 30.675 30.300 -0.039 0.000 1.022 426 R HN 0.713 nan 8.270 nan 0.000 0.461 427 I N 3.026 123.613 120.570 0.028 0.000 2.468 427 I HA 0.205 4.359 4.170 -0.027 0.000 0.284 427 I C -0.576 175.532 176.117 -0.014 0.000 1.038 427 I CA -1.039 60.269 61.300 0.014 0.000 1.083 427 I CB 1.973 39.975 38.000 0.004 0.000 1.223 427 I HN 0.190 nan 8.210 nan 0.000 0.443 428 V N 6.819 126.689 119.914 -0.073 0.000 2.540 428 V HA 0.033 4.137 4.120 -0.027 0.000 0.297 428 V C 0.714 176.680 176.094 -0.213 0.000 1.024 428 V CA -0.072 62.099 62.300 -0.215 0.000 1.105 428 V CB -0.085 31.468 31.823 -0.450 0.000 0.938 428 V HN 0.650 nan 8.190 nan 0.000 0.482 429 K N 3.197 123.498 120.400 -0.166 0.000 2.102 429 K HA 0.212 4.516 4.320 -0.027 0.000 0.244 429 K C 0.595 177.166 176.600 -0.048 0.000 1.021 429 K CA -0.751 55.494 56.287 -0.070 0.000 0.913 429 K CB 0.518 33.016 32.500 -0.003 0.000 1.062 429 K HN 0.527 nan 8.250 nan 0.000 0.485 430 D N 0.513 120.977 120.400 0.106 0.000 2.117 430 D HA -0.158 4.465 4.640 -0.027 0.000 0.197 430 D C 1.877 178.328 176.300 0.251 0.000 0.987 430 D CA 1.686 55.846 54.000 0.267 0.000 0.829 430 D CB -0.387 40.549 40.800 0.227 0.000 0.961 430 D HN 0.555 nan 8.370 nan 0.000 0.460 431 S N 0.115 115.909 115.700 0.156 0.000 2.402 431 S HA -0.164 4.290 4.470 -0.027 0.000 0.233 431 S C 2.229 177.010 174.600 0.302 0.000 1.030 431 S CA 1.420 59.749 58.200 0.214 0.000 1.003 431 S CB -1.100 62.171 63.200 0.119 0.000 0.813 431 S HN 0.316 nan 8.310 nan 0.000 0.477 432 G N 0.397 109.260 108.800 0.105 0.000 2.404 432 G HA2 -0.088 3.856 3.960 -0.027 0.000 0.215 432 G HA3 -0.088 3.856 3.960 -0.027 0.000 0.215 432 G C 1.175 176.095 174.900 0.033 0.000 1.174 432 G CA 0.809 45.916 45.100 0.011 0.000 0.780 432 G HN 0.595 nan 8.290 nan 0.000 0.537 433 Y N -1.072 119.330 120.300 0.169 0.000 2.200 433 Y HA -0.001 4.532 4.550 -0.028 0.000 0.290 433 Y C 2.444 178.428 175.900 0.140 0.000 1.137 433 Y CA 0.507 58.678 58.100 0.118 0.000 1.163 433 Y CB -0.712 37.804 38.460 0.093 0.000 0.988 433 Y HN 0.395 nan 8.280 nan 0.000 0.518 434 W N -0.540 120.874 121.300 0.190 0.000 2.363 434 W HA -0.311 4.338 4.660 -0.018 0.000 0.296 434 W C 2.228 178.795 176.519 0.081 0.000 1.212 434 W CA 1.895 59.310 57.345 0.117 0.000 1.260 434 W CB -0.697 28.837 29.460 0.122 0.000 1.131 434 W HN 0.176 nan 8.180 nan 0.000 0.530 435 Y N 0.434 120.818 120.300 0.141 0.000 2.337 435 Y HA -0.069 4.467 4.550 -0.023 0.000 0.293 435 Y C 2.760 178.514 175.900 -0.244 0.000 1.123 435 Y CA 1.875 59.907 58.100 -0.114 0.000 1.201 435 Y CB -1.041 37.527 38.460 0.180 0.000 1.011 435 Y HN -0.068 nan 8.280 nan 0.000 0.545 436 S N 0.307 115.940 115.700 -0.112 0.000 2.374 436 S HA -0.243 4.210 4.470 -0.027 0.000 0.227 436 S C 1.920 176.341 174.600 -0.299 0.000 1.037 436 S CA 1.897 59.991 58.200 -0.176 0.000 1.024 436 S CB -0.404 62.795 63.200 -0.001 0.000 0.861 436 S HN 0.599 nan 8.310 nan 0.000 0.456 437 N N 0.895 119.404 118.700 -0.318 0.000 2.080 437 N HA -0.059 4.665 4.740 -0.027 0.000 0.189 437 N C 1.862 177.036 175.510 -0.561 0.000 1.036 437 N CA 1.546 54.367 53.050 -0.381 0.000 0.846 437 N CB -1.002 37.273 38.487 -0.353 0.000 1.015 437 N HN 0.286 nan 8.380 nan 0.000 0.423 438 V N 1.201 120.606 119.914 -0.848 0.000 2.278 438 V HA -0.226 3.877 4.120 -0.027 0.000 0.251 438 V C 2.477 177.881 176.094 -1.149 0.000 1.062 438 V CA 1.442 63.102 62.300 -1.067 0.000 1.038 438 V CB -0.753 30.235 31.823 -1.393 0.000 0.646 438 V HN 0.077 nan 8.190 nan 0.000 0.447 439 V N 0.087 119.310 119.914 -1.152 0.000 2.343 439 V HA -0.247 3.857 4.120 -0.027 0.000 0.247 439 V C 2.910 178.772 176.094 -0.386 0.000 1.051 439 V CA 2.599 64.377 62.300 -0.870 0.000 1.036 439 V CB -1.199 30.270 31.823 -0.590 0.000 0.654 439 V HN 0.697 nan 8.190 nan 0.000 0.451 440 K N 0.662 120.864 120.400 -0.330 0.000 2.001 440 K HA -0.189 4.115 4.320 -0.027 0.000 0.208 440 K C 1.616 178.131 176.600 -0.142 0.000 1.048 440 K CA 1.929 58.108 56.287 -0.180 0.000 0.932 440 K CB -1.295 31.108 32.500 -0.161 0.000 0.715 440 K HN 0.747 nan 8.250 nan 0.000 0.437 441 N N 0.744 119.324 118.700 -0.200 0.000 2.521 441 N HA -0.059 4.665 4.740 -0.027 0.000 0.188 441 N C 0.219 175.689 175.510 -0.067 0.000 1.146 441 N CA 0.215 53.184 53.050 -0.135 0.000 0.893 441 N CB -0.006 38.377 38.487 -0.173 0.000 0.975 441 N HN 0.511 nan 8.380 nan 0.000 0.451 442 N N 0.708 119.375 118.700 -0.056 0.000 2.702 442 N HA -0.200 4.524 4.740 -0.027 0.000 0.255 442 N C -0.300 175.386 175.510 0.293 0.000 0.983 442 N CA 1.123 54.290 53.050 0.196 0.000 0.768 442 N CB -1.121 37.547 38.487 0.301 0.000 0.918 442 N HN 0.548 nan 8.380 nan 0.000 0.540 443 G N -2.018 106.793 108.800 0.019 0.000 2.327 443 G HA2 0.363 4.307 3.960 -0.027 0.000 0.291 443 G HA3 0.363 4.307 3.960 -0.027 0.000 0.291 443 G C -1.912 172.924 174.900 -0.106 0.000 1.290 443 G CA -0.712 44.511 45.100 0.205 0.000 0.857 443 G HN 0.238 nan 8.290 nan 0.000 0.520 444 L N 0.789 121.984 121.223 -0.046 0.000 2.325 444 L HA 0.806 5.130 4.340 -0.027 0.000 0.279 444 L C 0.671 177.462 176.870 -0.132 0.000 1.054 444 L CA -0.014 54.757 54.840 -0.116 0.000 0.804 444 L CB 0.828 42.867 42.059 -0.033 0.000 1.200 444 L HN 0.978 nan 8.230 nan 0.000 0.436 445 E N 0.000 120.134 120.200 -0.109 0.000 2.725 445 E HA 0.000 4.334 4.350 -0.027 0.000 0.291 445 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 445 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 445 E HN 0.000 nan 8.360 nan 0.000 0.440