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 3eut_1_B DATA FIRST_RESID 10 DATA SEQUENCE LGLSITGLGV QYPPYSLGPD AIDILSKRYH PESPAMKKVL AINRYTGIDQ DATA SEQUENCE RSSIGNPDHP LVNKPNPPTV KELHEVFMSD GVPLAVEASR KAMAEARLVP DATA SEQUENCE AQITHMVSTT CTDSANPGYD HYVAKELGLS DRLEKVLLHG IGXSGGLAAL DATA SEQUENCE RTAANLCLGH TARGKPARIL VLALEVSTTM VRSELESIDA LQETRIGIAL DATA SEQUENCE FSDCASAVIL SNGIGEAPGK PAIYDLLGWE NRVIPDSEHD LGFDVDPMGW DATA SEQUENCE KVVLSPRVPV LAKASLQPTY ADLLSSLQDQ LPSSYQKPAD FDWAMHPGGA DATA SEQUENCE TILSGAESAM GLTPEHMRAS YDRYINHGNS SSATIFSVLN RLREKDMDAL DATA SEQUENCE APGGKVKEYV VGCAFGPGIN VEMCMLKRR 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.906 176.870 0.061 0.000 1.165 10 L CA 0.000 54.872 54.840 0.054 0.000 0.813 10 L CB 0.000 42.111 42.059 0.087 0.000 0.961 11 G N 2.067 110.895 108.800 0.047 0.000 2.160 11 G HA2 -0.274 3.643 3.960 -0.071 0.000 0.251 11 G HA3 -0.274 3.643 3.960 -0.071 0.000 0.251 11 G C -0.038 174.887 174.900 0.043 0.000 1.008 11 G CA 0.561 45.685 45.100 0.039 0.000 0.724 11 G HN 0.202 nan 8.290 nan 0.000 0.514 12 L N 1.266 122.525 121.223 0.060 0.000 2.295 12 L HA 0.716 5.014 4.340 -0.071 0.000 0.285 12 L C 0.547 177.444 176.870 0.046 0.000 1.035 12 L CA -0.174 54.699 54.840 0.055 0.000 0.806 12 L CB 1.905 44.020 42.059 0.093 0.000 1.214 12 L HN 0.409 nan 8.230 nan 0.000 0.426 13 S N 2.407 118.120 115.700 0.022 0.000 2.556 13 S HA 0.655 5.083 4.470 -0.071 0.000 0.271 13 S C -0.778 173.825 174.600 0.004 0.000 1.135 13 S CA -0.885 57.329 58.200 0.023 0.000 0.858 13 S CB 1.632 64.841 63.200 0.014 0.000 1.114 13 S HN 0.415 nan 8.310 nan 0.000 0.468 14 I N 2.697 123.283 120.570 0.026 0.000 2.337 14 I HA 0.228 4.355 4.170 -0.071 0.000 0.291 14 I C 1.392 177.503 176.117 -0.010 0.000 1.046 14 I CA -0.331 60.970 61.300 0.003 0.000 1.324 14 I CB 1.408 39.445 38.000 0.062 0.000 1.409 14 I HN 1.030 nan 8.210 nan 0.000 0.494 15 T N 1.060 115.592 114.554 -0.037 0.000 3.022 15 T HA 0.333 4.640 4.350 -0.071 0.000 0.250 15 T C 0.632 175.303 174.700 -0.049 0.000 1.060 15 T CA -0.101 61.974 62.100 -0.041 0.000 1.013 15 T CB 0.451 69.298 68.868 -0.034 0.000 0.982 15 T HN 0.670 nan 8.240 nan 0.000 0.508 16 G N 0.617 109.383 108.800 -0.057 0.000 2.703 16 G HA2 0.584 4.501 3.960 -0.071 0.000 0.294 16 G HA3 0.584 4.501 3.960 -0.071 0.000 0.294 16 G C -2.219 172.637 174.900 -0.073 0.000 1.451 16 G CA -0.917 44.150 45.100 -0.056 0.000 0.869 16 G HN 0.247 nan 8.290 nan 0.000 0.516 17 L N 0.153 121.344 121.223 -0.053 0.000 2.409 17 L HA 0.927 5.224 4.340 -0.071 0.000 0.262 17 L C 0.414 177.269 176.870 -0.026 0.000 0.992 17 L CA -0.468 54.337 54.840 -0.059 0.000 0.817 17 L CB 2.658 44.706 42.059 -0.018 0.000 1.350 17 L HN 0.959 nan 8.230 nan 0.000 0.411 18 G N 0.633 109.421 108.800 -0.019 0.000 2.719 18 G HA2 0.700 4.618 3.960 -0.071 0.000 0.298 18 G HA3 0.700 4.618 3.960 -0.071 0.000 0.298 18 G C -2.032 172.870 174.900 0.003 0.000 1.411 18 G CA -0.532 44.566 45.100 -0.003 0.000 0.991 18 G HN 0.334 nan 8.290 nan 0.000 0.509 19 V N 1.010 120.919 119.914 -0.008 0.000 2.638 19 V HA 0.655 4.732 4.120 -0.071 0.000 0.306 19 V C -0.790 175.259 176.094 -0.075 0.000 1.052 19 V CA -0.768 61.493 62.300 -0.065 0.000 0.885 19 V CB 1.951 33.737 31.823 -0.060 0.000 0.999 19 V HN 0.751 nan 8.190 nan 0.000 0.424 20 Q N 3.184 122.896 119.800 -0.147 0.000 2.337 20 Q HA 0.502 4.799 4.340 -0.071 0.000 0.260 20 Q C -1.710 174.194 176.000 -0.159 0.000 0.982 20 Q CA -0.335 55.417 55.803 -0.086 0.000 0.734 20 Q CB 1.164 29.878 28.738 -0.039 0.000 1.272 20 Q HN 0.624 nan 8.270 nan 0.000 0.461 21 Y N 4.127 124.413 120.300 -0.023 0.000 2.304 21 Y HA 0.432 4.940 4.550 -0.070 0.000 0.327 21 Y C -1.635 174.289 175.900 0.040 0.000 1.209 21 Y CA -1.689 56.405 58.100 -0.010 0.000 1.299 21 Y CB 0.565 39.008 38.460 -0.028 0.000 1.249 21 Y HN 0.526 nan 8.280 nan 0.000 0.519 22 P HA 0.089 nan 4.420 nan 0.000 0.272 22 P C -2.324 175.152 177.300 0.294 0.000 1.240 22 P CA -1.444 61.781 63.100 0.208 0.000 0.791 22 P CB 0.743 32.523 31.700 0.134 0.000 0.978 23 P HA -0.070 nan 4.420 nan 0.000 0.218 23 P C -0.022 177.413 177.300 0.224 0.000 1.149 23 P CA 1.360 64.591 63.100 0.217 0.000 0.817 23 P CB -0.232 31.491 31.700 0.039 0.000 0.785 24 Y N -1.161 119.176 120.300 0.061 0.000 2.301 24 Y HA 0.420 4.927 4.550 -0.072 0.000 0.325 24 Y C 0.790 176.712 175.900 0.035 0.000 1.203 24 Y CA -1.125 57.003 58.100 0.046 0.000 1.255 24 Y CB 0.878 39.369 38.460 0.052 0.000 1.232 24 Y HN -0.326 nan 8.280 nan 0.000 0.501 25 S N 3.504 119.302 115.700 0.162 0.000 2.519 25 S HA 0.523 4.951 4.470 -0.071 0.000 0.309 25 S C -0.838 173.797 174.600 0.058 0.000 1.100 25 S CA -0.796 57.445 58.200 0.067 0.000 1.059 25 S CB 0.676 63.871 63.200 -0.008 0.000 1.008 25 S HN 0.444 nan 8.310 nan 0.000 0.478 26 L N 2.957 124.204 121.223 0.040 0.000 2.287 26 L HA 0.630 4.927 4.340 -0.071 0.000 0.287 26 L C 0.953 177.822 176.870 -0.001 0.000 1.022 26 L CA -0.663 54.197 54.840 0.034 0.000 0.814 26 L CB 1.187 43.273 42.059 0.044 0.000 1.217 26 L HN 0.723 nan 8.230 nan 0.000 0.420 27 G N 2.273 111.071 108.800 -0.003 0.000 2.547 27 G HA2 0.365 4.282 3.960 -0.071 0.000 0.291 27 G HA3 0.365 4.282 3.960 -0.071 0.000 0.291 27 G C -1.648 173.246 174.900 -0.009 0.000 1.211 27 G CA -1.032 44.056 45.100 -0.020 0.000 0.950 27 G HN 0.473 nan 8.290 nan 0.000 0.504 28 P HA -0.098 nan 4.420 nan 0.000 0.221 28 P C 1.031 178.339 177.300 0.014 0.000 1.145 28 P CA 1.276 64.374 63.100 -0.004 0.000 0.795 28 P CB 0.077 31.767 31.700 -0.016 0.000 0.775 29 D N 0.366 120.773 120.400 0.013 0.000 2.219 29 D HA -0.121 4.476 4.640 -0.071 0.000 0.205 29 D C 1.801 178.122 176.300 0.036 0.000 0.970 29 D CA 1.056 55.069 54.000 0.022 0.000 0.851 29 D CB -0.702 40.109 40.800 0.017 0.000 0.943 29 D HN 0.126 nan 8.370 nan 0.000 0.488 30 A N 1.456 124.300 122.820 0.039 0.000 1.908 30 A HA -0.146 4.131 4.320 -0.071 0.000 0.218 30 A C 2.298 179.923 177.584 0.068 0.000 1.181 30 A CA 1.037 53.107 52.037 0.055 0.000 0.627 30 A CB -0.448 18.586 19.000 0.056 0.000 0.818 30 A HN 0.157 nan 8.150 nan 0.000 0.445 31 I N 0.625 121.233 120.570 0.063 0.000 2.252 31 I HA -0.165 3.962 4.170 -0.071 0.000 0.245 31 I C 1.729 177.894 176.117 0.080 0.000 1.102 31 I CA 1.389 62.734 61.300 0.076 0.000 1.385 31 I CB -1.722 36.318 38.000 0.067 0.000 1.064 31 I HN 0.268 nan 8.210 nan 0.000 0.414 32 D N 1.199 121.637 120.400 0.063 0.000 2.104 32 D HA -0.178 4.419 4.640 -0.071 0.000 0.194 32 D C 2.331 178.666 176.300 0.059 0.000 0.994 32 D CA 1.066 55.100 54.000 0.057 0.000 0.830 32 D CB -0.201 40.624 40.800 0.042 0.000 0.959 32 D HN 0.152 nan 8.370 nan 0.000 0.452 33 I N 0.463 121.067 120.570 0.056 0.000 2.118 33 I HA -0.229 3.898 4.170 -0.071 0.000 0.241 33 I C 2.521 178.678 176.117 0.067 0.000 1.070 33 I CA 1.054 62.385 61.300 0.050 0.000 1.327 33 I CB -1.000 37.033 38.000 0.055 0.000 1.034 33 I HN 0.088 nan 8.210 nan 0.000 0.405 34 L N 0.486 121.780 121.223 0.119 0.000 2.109 34 L HA -0.168 4.129 4.340 -0.071 0.000 0.207 34 L C 2.819 179.837 176.870 0.247 0.000 1.086 34 L CA 1.443 56.409 54.840 0.210 0.000 0.760 34 L CB -0.477 41.720 42.059 0.229 0.000 0.910 34 L HN 0.332 nan 8.230 nan 0.000 0.437 35 S N -0.154 115.664 115.700 0.198 0.000 2.368 35 S HA -0.279 4.149 4.470 -0.071 0.000 0.225 35 S C 2.043 176.745 174.600 0.171 0.000 1.030 35 S CA 1.368 59.710 58.200 0.237 0.000 0.999 35 S CB -0.337 62.954 63.200 0.152 0.000 0.844 35 S HN 0.328 nan 8.310 nan 0.000 0.459 36 K N 1.040 121.487 120.400 0.080 0.000 2.097 36 K HA -0.024 4.254 4.320 -0.071 0.000 0.206 36 K C 2.606 179.168 176.600 -0.064 0.000 1.049 36 K CA 0.979 57.278 56.287 0.020 0.000 0.933 36 K CB -0.168 32.336 32.500 0.007 0.000 0.717 36 K HN 0.397 nan 8.250 nan 0.000 0.442 37 R N -0.960 119.453 120.500 -0.145 0.000 2.092 37 R HA -0.121 4.176 4.340 -0.071 0.000 0.231 37 R C 1.016 176.912 176.300 -0.673 0.000 1.119 37 R CA 1.584 57.416 56.100 -0.447 0.000 0.970 37 R CB 0.073 30.011 30.300 -0.603 0.000 0.864 37 R HN 0.265 nan 8.270 nan 0.000 0.440 38 Y N -2.399 117.854 120.300 -0.077 0.000 2.453 38 Y HA 0.284 4.791 4.550 -0.071 0.000 0.247 38 Y C -0.357 175.200 175.900 -0.572 0.000 1.124 38 Y CA -0.290 57.636 58.100 -0.289 0.000 1.243 38 Y CB 0.752 39.017 38.460 -0.325 0.000 1.213 38 Y HN 0.019 nan 8.280 nan 0.000 0.523 39 H N -0.419 118.715 119.070 0.107 0.000 2.851 39 H HA 0.367 4.880 4.556 -0.071 0.000 0.372 39 H C -2.443 172.909 175.328 0.040 0.000 1.158 39 H CA -2.212 53.882 56.048 0.077 0.000 1.159 39 H CB 1.633 31.445 29.762 0.083 0.000 1.757 39 H HN -0.198 nan 8.280 nan 0.000 0.546 40 P HA 0.017 nan 4.420 nan 0.000 0.272 40 P C -0.278 177.075 177.300 0.088 0.000 1.240 40 P CA -0.373 62.780 63.100 0.089 0.000 0.791 40 P CB 1.020 32.763 31.700 0.072 0.000 0.978 41 E N 0.289 120.523 120.200 0.056 0.000 2.414 41 E HA 0.241 4.548 4.350 -0.071 0.000 0.263 41 E C -0.196 176.428 176.600 0.039 0.000 1.000 41 E CA 0.348 56.775 56.400 0.044 0.000 0.914 41 E CB 0.239 29.958 29.700 0.031 0.000 0.948 41 E HN 0.515 nan 8.360 nan 0.000 0.444 42 S N 2.485 118.205 115.700 0.032 0.000 2.570 42 S HA 0.390 4.818 4.470 -0.071 0.000 0.270 42 S C -2.433 172.176 174.600 0.016 0.000 1.149 42 S CA -1.284 56.930 58.200 0.023 0.000 0.837 42 S CB 1.812 65.025 63.200 0.021 0.000 1.124 42 S HN 0.219 nan 8.310 nan 0.000 0.465 43 P HA -0.020 nan 4.420 nan 0.000 0.215 43 P C 1.613 178.916 177.300 0.006 0.000 1.153 43 P CA 2.210 65.314 63.100 0.008 0.000 0.853 43 P CB -0.158 31.545 31.700 0.006 0.000 0.788 44 A N -1.243 121.579 122.820 0.004 0.000 1.898 44 A HA -0.186 4.091 4.320 -0.071 0.000 0.216 44 A C 2.234 179.819 177.584 0.002 0.000 1.181 44 A CA 1.948 53.986 52.037 0.001 0.000 0.620 44 A CB -1.394 17.605 19.000 -0.003 0.000 0.819 44 A HN 0.095 nan 8.150 nan 0.000 0.442 45 M N -0.020 119.580 119.600 0.000 0.000 2.117 45 M HA -0.084 4.353 4.480 -0.071 0.000 0.262 45 M C 1.831 178.142 176.300 0.018 0.000 1.065 45 M CA 1.800 57.103 55.300 0.005 0.000 1.114 45 M CB -0.465 32.140 32.600 0.008 0.000 1.361 45 M HN 0.368 nan 8.290 nan 0.000 0.408 46 K N -0.410 120.001 120.400 0.019 0.000 2.032 46 K HA -0.215 4.062 4.320 -0.071 0.000 0.209 46 K C 1.972 178.583 176.600 0.018 0.000 1.048 46 K CA 1.836 58.135 56.287 0.021 0.000 0.927 46 K CB -0.167 32.343 32.500 0.016 0.000 0.712 46 K HN 0.179 nan 8.250 nan 0.000 0.441 47 K N 0.377 120.784 120.400 0.010 0.000 2.032 47 K HA -0.118 4.159 4.320 -0.071 0.000 0.209 47 K C 1.953 178.562 176.600 0.015 0.000 1.048 47 K CA 1.088 57.377 56.287 0.004 0.000 0.927 47 K CB -0.316 32.184 32.500 -0.001 0.000 0.712 47 K HN -0.067 nan 8.250 nan 0.000 0.441 48 V N 0.627 120.554 119.914 0.022 0.000 2.358 48 V HA -0.190 3.887 4.120 -0.071 0.000 0.246 48 V C 1.918 178.040 176.094 0.046 0.000 1.047 48 V CA 1.251 63.570 62.300 0.033 0.000 1.035 48 V CB -0.364 31.477 31.823 0.031 0.000 0.658 48 V HN 0.177 nan 8.190 nan 0.000 0.452 49 L N 0.360 121.610 121.223 0.045 0.000 2.131 49 L HA -0.089 4.208 4.340 -0.071 0.000 0.210 49 L C 2.560 179.474 176.870 0.074 0.000 1.092 49 L CA 2.150 57.023 54.840 0.055 0.000 0.759 49 L CB -1.464 40.624 42.059 0.049 0.000 0.903 49 L HN 0.307 nan 8.230 nan 0.000 0.435 50 A N -0.374 122.488 122.820 0.069 0.000 1.855 50 A HA -0.162 4.116 4.320 -0.071 0.000 0.215 50 A C 2.316 179.993 177.584 0.154 0.000 1.191 50 A CA 1.646 53.742 52.037 0.098 0.000 0.613 50 A CB -0.681 18.334 19.000 0.025 0.000 0.829 50 A HN 0.336 nan 8.150 nan 0.000 0.442 51 I N 0.070 120.691 120.570 0.084 0.000 2.208 51 I HA -0.306 3.821 4.170 -0.071 0.000 0.245 51 I C 2.380 178.587 176.117 0.150 0.000 1.097 51 I CA 1.716 63.074 61.300 0.098 0.000 1.363 51 I CB -0.566 37.462 38.000 0.046 0.000 1.051 51 I HN 0.446 nan 8.210 nan 0.000 0.413 52 N N 1.461 120.225 118.700 0.107 0.000 2.182 52 N HA -0.241 4.457 4.740 -0.071 0.000 0.192 52 N C 1.702 177.256 175.510 0.073 0.000 1.007 52 N CA 1.622 54.719 53.050 0.078 0.000 0.873 52 N CB -0.122 38.401 38.487 0.060 0.000 0.998 52 N HN 0.247 nan 8.380 nan 0.000 0.436 53 R N -1.663 118.913 120.500 0.126 0.000 2.334 53 R HA 0.103 4.400 4.340 -0.071 0.000 0.220 53 R C 0.208 176.432 176.300 -0.126 0.000 0.917 53 R CA 0.262 56.371 56.100 0.016 0.000 1.073 53 R CB 0.201 30.503 30.300 0.005 0.000 1.056 53 R HN 0.392 nan 8.270 nan 0.000 0.506 54 Y N -1.399 118.905 120.300 0.007 0.000 2.707 54 Y HA 0.056 4.563 4.550 -0.071 0.000 0.249 54 Y C 1.703 177.622 175.900 0.031 0.000 1.166 54 Y CA -0.251 57.859 58.100 0.016 0.000 1.184 54 Y CB 0.919 39.388 38.460 0.015 0.000 1.240 54 Y HN 0.040 nan 8.280 nan 0.000 0.547 55 T N -4.086 110.541 114.554 0.121 0.000 3.023 55 T HA 0.161 4.468 4.350 -0.071 0.000 0.266 55 T C 2.010 176.811 174.700 0.167 0.000 1.093 55 T CA 1.036 63.206 62.100 0.116 0.000 1.129 55 T CB -0.138 68.753 68.868 0.038 0.000 0.899 55 T HN 0.503 nan 8.240 nan 0.000 0.491 56 G N 1.267 110.124 108.800 0.095 0.000 2.175 56 G HA2 -0.188 3.729 3.960 -0.071 0.000 0.244 56 G HA3 -0.188 3.729 3.960 -0.071 0.000 0.244 56 G C 0.007 174.899 174.900 -0.014 0.000 0.982 56 G CA 0.027 45.212 45.100 0.142 0.000 0.641 56 G HN 0.659 nan 8.290 nan 0.000 0.527 57 I N 0.934 121.381 120.570 -0.205 0.000 2.353 57 I HA 0.377 4.504 4.170 -0.071 0.000 0.293 57 I C 0.657 176.658 176.117 -0.193 0.000 0.992 57 I CA -0.790 60.296 61.300 -0.358 0.000 1.268 57 I CB 1.396 39.103 38.000 -0.488 0.000 1.387 57 I HN -0.129 nan 8.210 nan 0.000 0.478 58 D N 2.989 123.285 120.400 -0.173 0.000 2.259 58 D HA 0.064 4.662 4.640 -0.071 0.000 0.216 58 D C 0.253 176.477 176.300 -0.128 0.000 0.961 58 D CA 1.200 55.123 54.000 -0.128 0.000 0.878 58 D CB 0.448 41.182 40.800 -0.110 0.000 1.009 58 D HN 0.419 nan 8.370 nan 0.000 0.490 59 Q N 0.106 119.809 119.800 -0.162 0.000 2.345 59 Q HA 0.451 4.748 4.340 -0.071 0.000 0.275 59 Q C -0.772 175.139 176.000 -0.150 0.000 1.063 59 Q CA -0.445 55.272 55.803 -0.143 0.000 0.819 59 Q CB 3.110 31.749 28.738 -0.164 0.000 1.356 59 Q HN -0.003 nan 8.270 nan 0.000 0.418 60 R N 0.648 121.099 120.500 -0.081 0.000 2.494 60 R HA 0.512 4.810 4.340 -0.071 0.000 0.305 60 R C -0.438 175.878 176.300 0.027 0.000 0.959 60 R CA -0.520 55.560 56.100 -0.032 0.000 0.864 60 R CB 1.833 32.127 30.300 -0.011 0.000 1.159 60 R HN 0.454 nan 8.270 nan 0.000 0.446 61 S N 1.073 116.825 115.700 0.087 0.000 2.548 61 S HA 0.225 4.652 4.470 -0.071 0.000 0.277 61 S C -0.175 174.510 174.600 0.141 0.000 1.315 61 S CA -0.060 58.235 58.200 0.158 0.000 1.050 61 S CB 1.211 64.583 63.200 0.286 0.000 0.918 61 S HN 0.544 nan 8.310 nan 0.000 0.497 62 S N 1.227 116.997 115.700 0.117 0.000 2.546 62 S HA 0.393 4.821 4.470 -0.071 0.000 0.274 62 S C 0.801 175.318 174.600 -0.139 0.000 1.121 62 S CA -0.906 57.297 58.200 0.005 0.000 0.887 62 S CB 0.672 63.863 63.200 -0.014 0.000 1.094 62 S HN 0.670 nan 8.310 nan 0.000 0.474 63 I N 1.383 121.805 120.570 -0.247 0.000 3.001 63 I HA 0.428 4.555 4.170 -0.071 0.000 0.268 63 I C 0.847 176.384 176.117 -0.967 0.000 1.267 63 I CA 0.499 61.549 61.300 -0.416 0.000 1.472 63 I CB -0.555 37.285 38.000 -0.266 0.000 1.089 63 I HN 0.524 nan 8.210 nan 0.000 0.468 64 G N 1.085 109.354 108.800 -0.885 0.000 2.663 64 G HA2 0.452 4.370 3.960 -0.071 0.000 0.299 64 G HA3 0.452 4.370 3.960 -0.071 0.000 0.299 64 G C -1.645 173.154 174.900 -0.169 0.000 1.372 64 G CA -0.536 44.092 45.100 -0.787 0.000 0.781 64 G HN 0.388 nan 8.290 nan 0.000 0.491 65 N N -1.321 117.475 118.700 0.161 0.000 2.525 65 N HA 0.600 5.297 4.740 -0.071 0.000 0.288 65 N C -2.214 173.387 175.510 0.152 0.000 1.242 65 N CA -1.915 51.255 53.050 0.200 0.000 0.905 65 N CB 1.257 39.899 38.487 0.258 0.000 1.258 65 N HN 0.084 nan 8.380 nan 0.000 0.551 66 P HA 0.004 nan 4.420 nan 0.000 0.228 66 P C -0.423 176.962 177.300 0.141 0.000 1.151 66 P CA 1.015 64.189 63.100 0.125 0.000 0.770 66 P CB 0.125 31.888 31.700 0.105 0.000 0.786 67 D N -3.113 117.370 120.400 0.138 0.000 2.340 67 D HA -0.025 4.572 4.640 -0.071 0.000 0.217 67 D C 0.573 176.947 176.300 0.123 0.000 1.081 67 D CA 0.102 54.174 54.000 0.121 0.000 0.842 67 D CB -0.582 40.270 40.800 0.086 0.000 0.934 67 D HN 0.269 nan 8.370 nan 0.000 0.511 68 H N 1.839 120.948 119.070 0.064 0.000 3.034 68 H HA -0.016 4.497 4.556 -0.071 0.000 0.324 68 H C -1.508 173.843 175.328 0.038 0.000 1.015 68 H CA -0.692 55.381 56.048 0.042 0.000 1.429 68 H CB 1.577 31.343 29.762 0.007 0.000 1.429 68 H HN -0.129 nan 8.280 nan 0.000 0.585 69 P HA -0.142 nan 4.420 nan 0.000 0.222 69 P C 1.757 179.139 177.300 0.136 0.000 1.147 69 P CA 0.410 63.529 63.100 0.032 0.000 0.790 69 P CB 0.214 31.880 31.700 -0.057 0.000 0.780 70 L N 0.448 121.875 121.223 0.341 0.000 2.083 70 L HA -0.104 4.193 4.340 -0.071 0.000 0.209 70 L C 1.758 178.674 176.870 0.077 0.000 1.083 70 L CA 1.735 56.691 54.840 0.193 0.000 0.752 70 L CB -0.774 41.379 42.059 0.157 0.000 0.899 70 L HN -0.065 nan 8.230 nan 0.000 0.433 71 V N -3.920 116.047 119.914 0.088 0.000 3.542 71 V HA 0.271 4.348 4.120 -0.071 0.000 0.296 71 V C 0.556 176.617 176.094 -0.055 0.000 1.364 71 V CA 0.454 62.754 62.300 0.000 0.000 1.118 71 V CB -0.883 30.955 31.823 0.024 0.000 0.972 71 V HN 0.474 nan 8.190 nan 0.000 0.430 72 N N 0.669 119.374 118.700 0.008 0.000 2.416 72 N HA 0.287 4.984 4.740 -0.071 0.000 0.267 72 N C -0.108 175.421 175.510 0.032 0.000 1.294 72 N CA -0.316 52.776 53.050 0.071 0.000 0.891 72 N CB 0.637 39.239 38.487 0.193 0.000 1.238 72 N HN 0.535 nan 8.380 nan 0.000 0.508 73 K N 0.139 120.493 120.400 -0.078 0.000 2.098 73 K HA 0.302 4.579 4.320 -0.071 0.000 0.244 73 K C -1.590 174.959 176.600 -0.085 0.000 1.014 73 K CA -1.762 54.498 56.287 -0.046 0.000 0.917 73 K CB 0.494 32.969 32.500 -0.042 0.000 1.072 73 K HN -0.202 nan 8.250 nan 0.000 0.477 74 P HA -0.167 nan 4.420 nan 0.000 0.216 74 P C -0.379 176.880 177.300 -0.068 0.000 1.153 74 P CA 1.463 64.560 63.100 -0.005 0.000 0.858 74 P CB 0.206 31.910 31.700 0.007 0.000 0.789 75 N N -2.041 116.609 118.700 -0.084 0.000 2.402 75 N HA 0.335 5.032 4.740 -0.071 0.000 0.294 75 N C -2.737 172.700 175.510 -0.122 0.000 1.203 75 N CA -2.109 50.886 53.050 -0.091 0.000 0.838 75 N CB 0.194 38.652 38.487 -0.049 0.000 1.306 75 N HN -0.201 nan 8.380 nan 0.000 0.510 76 P HA 0.093 nan 4.420 nan 0.000 0.266 76 P C -2.335 174.928 177.300 -0.062 0.000 1.193 76 P CA -0.414 62.637 63.100 -0.083 0.000 0.770 76 P CB -0.268 31.405 31.700 -0.045 0.000 0.836 77 P HA 0.025 nan 4.420 nan 0.000 0.271 77 P C -0.131 177.147 177.300 -0.038 0.000 1.218 77 P CA 0.047 63.129 63.100 -0.031 0.000 0.780 77 P CB 0.146 31.839 31.700 -0.011 0.000 0.901 78 T N -1.702 112.829 114.554 -0.038 0.000 2.828 78 T HA 0.045 4.352 4.350 -0.071 0.000 0.290 78 T C 1.297 175.960 174.700 -0.062 0.000 1.019 78 T CA -0.543 61.520 62.100 -0.061 0.000 1.031 78 T CB 0.478 69.313 68.868 -0.056 0.000 1.001 78 T HN 0.160 nan 8.240 nan 0.000 0.531 79 V N 1.116 120.958 119.914 -0.121 0.000 2.568 79 V HA -0.134 3.943 4.120 -0.071 0.000 0.253 79 V C 2.659 178.728 176.094 -0.042 0.000 1.072 79 V CA 2.384 64.595 62.300 -0.148 0.000 1.084 79 V CB -0.941 30.671 31.823 -0.351 0.000 0.676 79 V HN 1.020 nan 8.190 nan 0.000 0.469 80 K N -0.285 120.096 120.400 -0.032 0.000 2.025 80 K HA -0.201 4.076 4.320 -0.071 0.000 0.207 80 K C 2.034 178.679 176.600 0.075 0.000 1.049 80 K CA 2.005 58.307 56.287 0.026 0.000 0.933 80 K CB -0.191 32.309 32.500 0.001 0.000 0.714 80 K HN 0.658 nan 8.250 nan 0.000 0.438 81 E N 0.733 120.957 120.200 0.039 0.000 2.110 81 E HA -0.170 4.137 4.350 -0.071 0.000 0.193 81 E C 2.113 178.750 176.600 0.061 0.000 0.988 81 E CA 1.007 57.433 56.400 0.044 0.000 0.804 81 E CB -0.057 29.657 29.700 0.022 0.000 0.745 81 E HN 0.296 nan 8.360 nan 0.000 0.458 82 L N 0.638 121.903 121.223 0.069 0.000 2.046 82 L HA -0.214 4.083 4.340 -0.071 0.000 0.208 82 L C 2.810 179.775 176.870 0.158 0.000 1.077 82 L CA 1.327 56.230 54.840 0.106 0.000 0.747 82 L CB -0.723 41.411 42.059 0.126 0.000 0.896 82 L HN 0.335 nan 8.230 nan 0.000 0.432 83 H N 0.849 119.970 119.070 0.085 0.000 2.352 83 H HA -0.204 4.308 4.556 -0.072 0.000 0.299 83 H C 1.993 177.394 175.328 0.122 0.000 1.097 83 H CA 2.100 58.207 56.048 0.099 0.000 1.311 83 H CB 0.214 30.006 29.762 0.050 0.000 1.377 83 H HN 0.430 nan 8.280 nan 0.000 0.504 84 E N -0.139 120.040 120.200 -0.035 0.000 2.097 84 E HA -0.139 4.168 4.350 -0.071 0.000 0.196 84 E C 2.498 179.048 176.600 -0.083 0.000 1.000 84 E CA 1.518 57.866 56.400 -0.087 0.000 0.804 84 E CB 0.129 29.836 29.700 0.013 0.000 0.740 84 E HN 0.263 nan 8.360 nan 0.000 0.454 85 V N 0.562 120.467 119.914 -0.015 0.000 2.453 85 V HA -0.189 3.888 4.120 -0.071 0.000 0.247 85 V C 1.865 177.946 176.094 -0.022 0.000 1.048 85 V CA 1.340 63.633 62.300 -0.013 0.000 1.049 85 V CB -0.445 31.372 31.823 -0.011 0.000 0.672 85 V HN 0.242 nan 8.190 nan 0.000 0.457 86 F N 0.223 120.092 119.950 -0.136 0.000 2.091 86 F HA -0.264 4.220 4.527 -0.072 0.000 0.299 86 F C 2.401 178.088 175.800 -0.187 0.000 1.103 86 F CA 1.949 59.861 58.000 -0.147 0.000 1.228 86 F CB -0.090 38.848 39.000 -0.104 0.000 0.984 86 F HN 0.047 nan 8.300 nan 0.000 0.477 87 M N 0.047 119.599 119.600 -0.081 0.000 2.099 87 M HA -0.137 4.300 4.480 -0.071 0.000 0.262 87 M C 2.604 178.812 176.300 -0.154 0.000 1.067 87 M CA 1.864 57.064 55.300 -0.166 0.000 1.124 87 M CB -1.742 30.676 32.600 -0.303 0.000 1.353 87 M HN 0.362 nan 8.290 nan 0.000 0.410 88 S N -0.469 115.159 115.700 -0.121 0.000 2.387 88 S HA -0.098 4.329 4.470 -0.071 0.000 0.226 88 S C 1.234 175.788 174.600 -0.076 0.000 1.026 88 S CA 1.510 59.665 58.200 -0.075 0.000 0.972 88 S CB -0.266 62.912 63.200 -0.036 0.000 0.814 88 S HN 0.401 nan 8.310 nan 0.000 0.477 89 D N 0.542 120.876 120.400 -0.110 0.000 2.422 89 D HA 0.295 4.892 4.640 -0.071 0.000 0.218 89 D C 1.940 178.125 176.300 -0.191 0.000 1.047 89 D CA 0.684 54.617 54.000 -0.112 0.000 0.885 89 D CB -0.093 40.647 40.800 -0.099 0.000 1.035 89 D HN 0.470 nan 8.370 nan 0.000 0.502 90 G N 0.300 108.898 108.800 -0.338 0.000 2.486 90 G HA2 -0.078 3.839 3.960 -0.071 0.000 0.210 90 G HA3 -0.078 3.839 3.960 -0.071 0.000 0.210 90 G C 1.663 176.294 174.900 -0.449 0.000 1.168 90 G CA 0.110 44.894 45.100 -0.527 0.000 0.820 90 G HN 0.120 nan 8.290 nan 0.000 0.544 91 V N 2.328 122.002 119.914 -0.399 0.000 2.324 91 V HA -0.143 3.935 4.120 -0.071 0.000 0.250 91 V C 0.233 176.281 176.094 -0.077 0.000 1.060 91 V CA 2.435 64.632 62.300 -0.173 0.000 1.042 91 V CB -1.014 30.780 31.823 -0.047 0.000 0.650 91 V HN 0.291 nan 8.190 nan 0.000 0.450 92 P HA -0.128 nan 4.420 nan 0.000 0.218 92 P C 1.822 179.100 177.300 -0.036 0.000 1.148 92 P CA 1.332 64.412 63.100 -0.034 0.000 0.822 92 P CB -0.078 31.607 31.700 -0.026 0.000 0.784 93 L N -1.004 120.176 121.223 -0.072 0.000 2.046 93 L HA -0.164 4.134 4.340 -0.071 0.000 0.208 93 L C 2.544 179.382 176.870 -0.054 0.000 1.077 93 L CA 1.713 56.512 54.840 -0.068 0.000 0.747 93 L CB -1.443 40.551 42.059 -0.107 0.000 0.896 93 L HN -0.054 nan 8.230 nan 0.000 0.432 94 A N -0.098 122.687 122.820 -0.057 0.000 1.902 94 A HA -0.140 4.137 4.320 -0.071 0.000 0.217 94 A C 2.375 179.984 177.584 0.042 0.000 1.181 94 A CA 1.796 53.842 52.037 0.015 0.000 0.623 94 A CB -0.877 18.176 19.000 0.089 0.000 0.818 94 A HN 0.181 nan 8.150 nan 0.000 0.443 95 V N 0.041 119.977 119.914 0.036 0.000 2.332 95 V HA -0.262 3.815 4.120 -0.071 0.000 0.248 95 V C 2.617 178.722 176.094 0.019 0.000 1.055 95 V CA 2.530 64.850 62.300 0.034 0.000 1.038 95 V CB -0.693 31.149 31.823 0.032 0.000 0.651 95 V HN 0.754 nan 8.190 nan 0.000 0.450 96 E N 0.609 120.815 120.200 0.009 0.000 2.072 96 E HA -0.117 4.190 4.350 -0.071 0.000 0.190 96 E C 2.135 178.738 176.600 0.004 0.000 0.982 96 E CA 1.465 57.869 56.400 0.007 0.000 0.803 96 E CB -0.489 29.215 29.700 0.007 0.000 0.755 96 E HN 0.483 nan 8.360 nan 0.000 0.453 97 A N 0.031 122.850 122.820 -0.001 0.000 1.908 97 A HA -0.200 4.077 4.320 -0.071 0.000 0.218 97 A C 2.415 180.003 177.584 0.007 0.000 1.181 97 A CA 2.051 54.087 52.037 -0.002 0.000 0.627 97 A CB -0.776 18.219 19.000 -0.008 0.000 0.818 97 A HN 0.311 nan 8.150 nan 0.000 0.445 98 S N -0.574 115.136 115.700 0.016 0.000 2.355 98 S HA -0.133 4.294 4.470 -0.071 0.000 0.222 98 S C 2.063 176.664 174.600 0.002 0.000 1.031 98 S CA 1.146 59.354 58.200 0.012 0.000 0.993 98 S CB -0.346 62.868 63.200 0.023 0.000 0.859 98 S HN 0.590 nan 8.310 nan 0.000 0.453 99 R N 1.337 121.840 120.500 0.005 0.000 2.113 99 R HA -0.113 4.185 4.340 -0.071 0.000 0.244 99 R C 2.335 178.634 176.300 -0.002 0.000 1.142 99 R CA 1.428 57.529 56.100 0.001 0.000 0.953 99 R CB -0.308 29.995 30.300 0.005 0.000 0.860 99 R HN 0.388 nan 8.270 nan 0.000 0.438 100 K N -0.011 120.389 120.400 -0.001 0.000 2.097 100 K HA -0.073 4.205 4.320 -0.071 0.000 0.205 100 K C 2.187 178.780 176.600 -0.011 0.000 1.050 100 K CA 1.229 57.514 56.287 -0.003 0.000 0.938 100 K CB -0.125 32.376 32.500 0.002 0.000 0.718 100 K HN 0.157 nan 8.250 nan 0.000 0.442 101 A N 1.512 124.322 122.820 -0.017 0.000 1.877 101 A HA -0.171 4.106 4.320 -0.071 0.000 0.216 101 A C 2.173 179.738 177.584 -0.031 0.000 1.186 101 A CA 1.535 53.553 52.037 -0.033 0.000 0.620 101 A CB -0.467 18.504 19.000 -0.049 0.000 0.822 101 A HN 0.173 nan 8.150 nan 0.000 0.443 102 M N -0.497 119.090 119.600 -0.023 0.000 2.117 102 M HA -0.146 4.292 4.480 -0.071 0.000 0.262 102 M C 2.546 178.836 176.300 -0.017 0.000 1.065 102 M CA 1.428 56.716 55.300 -0.019 0.000 1.114 102 M CB -0.470 32.121 32.600 -0.014 0.000 1.361 102 M HN 0.479 nan 8.290 nan 0.000 0.408 103 A N 0.240 123.052 122.820 -0.013 0.000 1.883 103 A HA -0.248 4.029 4.320 -0.071 0.000 0.217 103 A C 1.987 179.562 177.584 -0.015 0.000 1.186 103 A CA 2.183 54.214 52.037 -0.011 0.000 0.624 103 A CB -0.865 18.131 19.000 -0.007 0.000 0.822 103 A HN 0.591 nan 8.150 nan 0.000 0.444 104 E N -0.258 119.931 120.200 -0.018 0.000 2.106 104 E HA -0.070 4.238 4.350 -0.071 0.000 0.192 104 E C 1.887 178.470 176.600 -0.028 0.000 0.984 104 E CA 0.975 57.361 56.400 -0.024 0.000 0.806 104 E CB -0.253 29.431 29.700 -0.027 0.000 0.750 104 E HN 0.529 nan 8.360 nan 0.000 0.458 105 A N 0.459 123.262 122.820 -0.028 0.000 2.168 105 A HA 0.037 4.314 4.320 -0.071 0.000 0.215 105 A C 0.807 178.378 177.584 -0.021 0.000 1.152 105 A CA 0.694 52.715 52.037 -0.028 0.000 0.716 105 A CB -0.187 18.794 19.000 -0.030 0.000 0.794 105 A HN 0.297 nan 8.150 nan 0.000 0.465 106 R N -2.142 118.347 120.500 -0.018 0.000 3.332 106 R HA -0.118 4.179 4.340 -0.071 0.000 0.263 106 R C -1.043 175.251 176.300 -0.011 0.000 1.053 106 R CA 0.638 56.730 56.100 -0.014 0.000 0.705 106 R CB -2.529 27.763 30.300 -0.014 0.000 1.166 106 R HN 0.539 nan 8.270 nan 0.000 0.427 107 L N -0.486 120.730 121.223 -0.012 0.000 2.342 107 L HA 0.746 5.043 4.340 -0.071 0.000 0.271 107 L C 0.560 177.425 176.870 -0.008 0.000 1.008 107 L CA -1.376 53.458 54.840 -0.009 0.000 0.818 107 L CB 1.921 43.974 42.059 -0.010 0.000 1.296 107 L HN -0.024 nan 8.230 nan 0.000 0.427 108 V N -0.514 119.396 119.914 -0.007 0.000 2.850 108 V HA 0.471 4.548 4.120 -0.071 0.000 0.315 108 V C -2.158 173.931 176.094 -0.008 0.000 1.064 108 V CA -1.626 60.670 62.300 -0.007 0.000 0.979 108 V CB 1.226 33.046 31.823 -0.006 0.000 1.039 108 V HN 0.533 nan 8.190 nan 0.000 0.452 109 P HA -0.159 nan 4.420 nan 0.000 0.216 109 P C 1.580 178.872 177.300 -0.014 0.000 1.154 109 P CA 2.539 65.631 63.100 -0.013 0.000 0.865 109 P CB -0.001 31.690 31.700 -0.015 0.000 0.789 110 A N -0.660 122.153 122.820 -0.012 0.000 2.131 110 A HA -0.242 4.035 4.320 -0.071 0.000 0.220 110 A C 2.057 179.638 177.584 -0.006 0.000 1.158 110 A CA 1.447 53.478 52.037 -0.011 0.000 0.665 110 A CB -1.057 17.938 19.000 -0.009 0.000 0.795 110 A HN 0.290 nan 8.150 nan 0.000 0.460 111 Q N -0.599 119.199 119.800 -0.003 0.000 2.398 111 Q HA 0.124 4.421 4.340 -0.071 0.000 0.204 111 Q C -0.194 175.812 176.000 0.011 0.000 0.932 111 Q CA -0.074 55.732 55.803 0.006 0.000 0.916 111 Q CB 0.161 28.902 28.738 0.005 0.000 1.024 111 Q HN 0.495 nan 8.270 nan 0.000 0.504 112 I N 2.102 122.673 120.570 0.002 0.000 2.517 112 I HA -0.052 4.075 4.170 -0.071 0.000 0.285 112 I C 1.493 177.609 176.117 -0.002 0.000 1.106 112 I CA 0.693 61.995 61.300 0.004 0.000 1.402 112 I CB 0.630 38.625 38.000 -0.008 0.000 1.399 112 I HN 0.177 nan 8.210 nan 0.000 0.535 113 T N 2.516 117.083 114.554 0.022 0.000 3.040 113 T HA 0.134 4.441 4.350 -0.071 0.000 0.252 113 T C 0.488 175.042 174.700 -0.244 0.000 1.064 113 T CA 0.403 62.471 62.100 -0.052 0.000 1.110 113 T CB 0.085 68.977 68.868 0.041 0.000 0.921 113 T HN 0.601 nan 8.240 nan 0.000 0.480 114 H N -0.399 118.614 119.070 -0.095 0.000 2.985 114 H HA 0.735 5.241 4.556 -0.083 0.000 0.360 114 H C -1.217 174.063 175.328 -0.080 0.000 1.221 114 H CA -0.984 55.002 56.048 -0.103 0.000 1.121 114 H CB 1.810 31.484 29.762 -0.147 0.000 1.854 114 H HN 0.158 nan 8.280 nan 0.000 0.551 115 M N 1.850 121.490 119.600 0.068 0.000 2.326 115 M HA 0.570 5.007 4.480 -0.071 0.000 0.292 115 M C -1.873 174.428 176.300 0.002 0.000 1.081 115 M CA -0.883 54.424 55.300 0.012 0.000 0.919 115 M CB 1.580 34.167 32.600 -0.021 0.000 1.634 115 M HN 0.393 nan 8.290 nan 0.000 0.451 116 V N 3.508 123.417 119.914 -0.007 0.000 2.409 116 V HA 0.578 4.655 4.120 -0.071 0.000 0.290 116 V C -0.679 175.420 176.094 0.009 0.000 1.017 116 V CA -0.438 61.855 62.300 -0.012 0.000 0.841 116 V CB 1.691 33.496 31.823 -0.031 0.000 1.003 116 V HN 0.948 nan 8.190 nan 0.000 0.426 117 S N 2.591 118.287 115.700 -0.005 0.000 2.600 117 S HA 0.847 5.274 4.470 -0.071 0.000 0.300 117 S C -0.332 174.307 174.600 0.065 0.000 1.087 117 S CA -0.679 57.535 58.200 0.024 0.000 0.965 117 S CB 2.316 65.443 63.200 -0.122 0.000 1.089 117 S HN 0.773 nan 8.310 nan 0.000 0.496 118 T N 0.511 115.159 114.554 0.157 0.000 2.923 118 T HA 0.726 5.033 4.350 -0.071 0.000 0.311 118 T C -1.416 173.429 174.700 0.241 0.000 1.183 118 T CA -0.276 61.908 62.100 0.141 0.000 1.020 118 T CB 1.891 70.770 68.868 0.018 0.000 1.165 118 T HN 0.667 nan 8.240 nan 0.000 0.482 119 T N 0.659 115.318 114.554 0.175 0.000 2.886 119 T HA 0.441 4.748 4.350 -0.071 0.000 0.330 119 T C 0.426 175.059 174.700 -0.112 0.000 1.488 119 T CA -0.099 62.037 62.100 0.060 0.000 1.054 119 T CB 0.528 69.475 68.868 0.131 0.000 1.348 119 T HN 1.007 nan 8.240 nan 0.000 0.489 120 C N 1.073 120.228 119.300 -0.240 0.000 3.491 120 C HA 0.444 4.861 4.460 -0.071 0.000 0.298 120 C C 1.561 176.191 174.990 -0.600 0.000 1.424 120 C CA 0.580 59.349 59.018 -0.415 0.000 1.772 120 C CB -1.561 25.960 27.740 -0.365 0.000 2.447 120 C HN 0.930 nan 8.230 nan 0.000 0.670 121 T N -3.124 111.139 114.554 -0.484 0.000 3.215 121 T HA 0.362 4.669 4.350 -0.071 0.000 0.271 121 T C -0.643 173.647 174.700 -0.683 0.000 1.012 121 T CA 0.195 61.982 62.100 -0.522 0.000 0.899 121 T CB -0.042 68.783 68.868 -0.071 0.000 1.089 121 T HN 0.506 nan 8.240 nan 0.000 0.552 122 D N 0.158 120.092 120.400 -0.776 0.000 2.661 122 D HA 0.565 5.162 4.640 -0.071 0.000 0.228 122 D C -1.691 174.576 176.300 -0.056 0.000 1.210 122 D CA -0.345 53.325 54.000 -0.549 0.000 0.826 122 D CB 2.375 42.340 40.800 -1.391 0.000 1.542 122 D HN 0.043 nan 8.370 nan 0.000 0.447 123 S N 0.948 116.755 115.700 0.178 0.000 2.614 123 S HA 0.899 5.326 4.470 -0.071 0.000 0.288 123 S C -1.635 172.954 174.600 -0.018 0.000 1.137 123 S CA -0.075 58.202 58.200 0.129 0.000 0.992 123 S CB 0.763 64.106 63.200 0.237 0.000 1.026 123 S HN 0.787 nan 8.310 nan 0.000 0.486 124 A N 4.114 126.921 122.820 -0.022 0.000 2.605 124 A HA 0.770 5.048 4.320 -0.071 0.000 0.294 124 A C -1.861 175.730 177.584 0.011 0.000 1.062 124 A CA -1.023 50.981 52.037 -0.055 0.000 0.682 124 A CB 1.330 20.369 19.000 0.065 0.000 1.278 124 A HN 0.758 nan 8.150 nan 0.000 0.410 125 N N 1.479 120.182 118.700 0.005 0.000 2.500 125 N HA 0.609 5.306 4.740 -0.071 0.000 0.291 125 N C -2.981 172.546 175.510 0.029 0.000 1.092 125 N CA -0.754 52.301 53.050 0.009 0.000 0.890 125 N CB 1.380 39.850 38.487 -0.029 0.000 1.466 125 N HN 0.540 nan 8.380 nan 0.000 0.507 126 P HA 0.201 nan 4.420 nan 0.000 0.267 126 P C 0.610 178.017 177.300 0.178 0.000 1.200 126 P CA -0.324 62.768 63.100 -0.014 0.000 0.772 126 P CB 0.425 31.937 31.700 -0.313 0.000 0.855 127 G N 0.566 109.445 108.800 0.133 0.000 2.667 127 G HA2 0.061 3.978 3.960 -0.071 0.000 0.250 127 G HA3 0.061 3.978 3.960 -0.071 0.000 0.250 127 G C 0.529 175.650 174.900 0.368 0.000 1.212 127 G CA -0.330 44.894 45.100 0.207 0.000 0.874 127 G HN 0.698 nan 8.290 nan 0.000 0.561 128 Y N -0.560 119.962 120.300 0.370 0.000 2.333 128 Y HA -0.177 4.332 4.550 -0.069 0.000 0.290 128 Y C 2.147 178.264 175.900 0.362 0.000 1.144 128 Y CA 1.695 60.069 58.100 0.456 0.000 1.228 128 Y CB -0.262 38.504 38.460 0.510 0.000 0.985 128 Y HN 0.461 nan 8.280 nan 0.000 0.542 129 D N -0.114 120.021 120.400 -0.442 0.000 2.144 129 D HA -0.318 4.280 4.640 -0.071 0.000 0.199 129 D C 2.046 178.300 176.300 -0.076 0.000 0.984 129 D CA 1.986 55.767 54.000 -0.365 0.000 0.834 129 D CB -1.210 39.351 40.800 -0.398 0.000 0.955 129 D HN 0.660 nan 8.370 nan 0.000 0.465 130 H N 0.281 119.290 119.070 -0.102 0.000 2.319 130 H HA -0.213 4.300 4.556 -0.071 0.000 0.297 130 H C 1.663 176.881 175.328 -0.183 0.000 1.097 130 H CA 1.728 57.664 56.048 -0.186 0.000 1.285 130 H CB -0.406 29.159 29.762 -0.329 0.000 1.368 130 H HN 0.232 nan 8.280 nan 0.000 0.495 131 Y N -0.054 120.325 120.300 0.130 0.000 2.293 131 Y HA -0.128 4.381 4.550 -0.069 0.000 0.291 131 Y C 3.042 178.954 175.900 0.021 0.000 1.137 131 Y CA 0.907 59.064 58.100 0.095 0.000 1.202 131 Y CB -0.329 38.249 38.460 0.197 0.000 0.990 131 Y HN -0.003 nan 8.280 nan 0.000 0.537 132 V N -0.141 119.883 119.914 0.184 0.000 2.295 132 V HA -0.325 3.752 4.120 -0.071 0.000 0.246 132 V C 2.526 178.625 176.094 0.007 0.000 1.049 132 V CA 1.788 64.153 62.300 0.109 0.000 1.024 132 V CB -1.300 30.607 31.823 0.140 0.000 0.648 132 V HN 0.460 nan 8.190 nan 0.000 0.447 133 A N -0.306 122.474 122.820 -0.067 0.000 1.933 133 A HA -0.277 4.001 4.320 -0.071 0.000 0.218 133 A C 2.345 179.850 177.584 -0.132 0.000 1.175 133 A CA 2.248 54.221 52.037 -0.107 0.000 0.628 133 A CB -0.487 18.426 19.000 -0.146 0.000 0.814 133 A HN 0.540 nan 8.150 nan 0.000 0.444 134 K N -0.528 119.749 120.400 -0.206 0.000 2.057 134 K HA -0.145 4.132 4.320 -0.071 0.000 0.206 134 K C 1.889 178.451 176.600 -0.063 0.000 1.050 134 K CA 1.333 57.514 56.287 -0.177 0.000 0.935 134 K CB -0.131 32.213 32.500 -0.259 0.000 0.715 134 K HN 0.421 nan 8.250 nan 0.000 0.439 135 E N 0.689 120.879 120.200 -0.017 0.000 2.110 135 E HA -0.171 4.137 4.350 -0.071 0.000 0.193 135 E C 1.928 178.529 176.600 0.001 0.000 0.988 135 E CA 1.022 57.431 56.400 0.014 0.000 0.804 135 E CB 0.007 29.733 29.700 0.043 0.000 0.745 135 E HN 0.395 nan 8.360 nan 0.000 0.458 136 L N -0.652 120.565 121.223 -0.011 0.000 2.492 136 L HA 0.065 4.363 4.340 -0.071 0.000 0.223 136 L C 1.397 178.255 176.870 -0.019 0.000 1.132 136 L CA 0.509 55.343 54.840 -0.012 0.000 0.850 136 L CB -0.123 41.929 42.059 -0.013 0.000 0.966 136 L HN 0.193 nan 8.230 nan 0.000 0.454 137 G N 0.708 109.490 108.800 -0.030 0.000 2.160 137 G HA2 -0.258 3.660 3.960 -0.071 0.000 0.244 137 G HA3 -0.258 3.660 3.960 -0.071 0.000 0.244 137 G C 0.243 175.121 174.900 -0.037 0.000 1.022 137 G CA -0.167 44.914 45.100 -0.031 0.000 0.741 137 G HN 0.211 nan 8.290 nan 0.000 0.508 138 L N 0.330 121.523 121.223 -0.049 0.000 2.476 138 L HA 0.412 4.710 4.340 -0.071 0.000 0.264 138 L C 1.601 178.440 176.870 -0.053 0.000 1.224 138 L CA 0.183 54.994 54.840 -0.048 0.000 0.821 138 L CB 0.523 42.550 42.059 -0.054 0.000 1.101 138 L HN 0.309 nan 8.230 nan 0.000 0.488 139 S N 0.421 116.094 115.700 -0.045 0.000 2.558 139 S HA -0.065 4.362 4.470 -0.071 0.000 0.288 139 S C 1.078 175.650 174.600 -0.047 0.000 1.318 139 S CA -0.423 57.752 58.200 -0.041 0.000 1.056 139 S CB 0.445 63.623 63.200 -0.037 0.000 0.853 139 S HN 0.772 nan 8.310 nan 0.000 0.505 140 D N 3.840 124.218 120.400 -0.038 0.000 2.351 140 D HA -0.114 4.483 4.640 -0.071 0.000 0.216 140 D C 1.074 177.355 176.300 -0.031 0.000 0.968 140 D CA 0.745 54.726 54.000 -0.032 0.000 0.899 140 D CB -0.005 40.782 40.800 -0.022 0.000 0.907 140 D HN 0.427 nan 8.370 nan 0.000 0.514 141 R N -0.243 120.235 120.500 -0.037 0.000 2.397 141 R HA 0.199 4.496 4.340 -0.071 0.000 0.241 141 R C 0.393 176.657 176.300 -0.059 0.000 0.914 141 R CA -0.679 55.397 56.100 -0.040 0.000 1.071 141 R CB -0.182 30.096 30.300 -0.036 0.000 1.116 141 R HN 0.215 nan 8.270 nan 0.000 0.524 142 L N 2.601 123.785 121.223 -0.064 0.000 2.578 142 L HA -0.048 4.249 4.340 -0.071 0.000 0.279 142 L C 0.026 176.841 176.870 -0.091 0.000 1.227 142 L CA 0.753 55.542 54.840 -0.085 0.000 0.900 142 L CB 0.338 42.355 42.059 -0.070 0.000 1.144 142 L HN 0.051 nan 8.230 nan 0.000 0.496 143 E N 5.884 125.997 120.200 -0.145 0.000 2.130 143 E HA 0.256 4.563 4.350 -0.071 0.000 0.284 143 E C -0.792 175.783 176.600 -0.042 0.000 1.018 143 E CA -0.404 55.930 56.400 -0.110 0.000 0.817 143 E CB 0.789 30.374 29.700 -0.191 0.000 1.078 143 E HN 0.500 nan 8.360 nan 0.000 0.396 144 K N 1.640 122.026 120.400 -0.022 0.000 2.259 144 K HA 0.588 4.866 4.320 -0.071 0.000 0.249 144 K C -0.913 175.682 176.600 -0.008 0.000 0.942 144 K CA -0.920 55.358 56.287 -0.015 0.000 0.816 144 K CB 2.398 34.879 32.500 -0.032 0.000 1.155 144 K HN 0.142 nan 8.250 nan 0.000 0.428 145 V N 3.195 123.102 119.914 -0.012 0.000 2.482 145 V HA 0.241 4.318 4.120 -0.071 0.000 0.295 145 V C -1.305 174.775 176.094 -0.023 0.000 1.026 145 V CA -0.876 61.416 62.300 -0.012 0.000 0.856 145 V CB 1.577 33.395 31.823 -0.010 0.000 1.001 145 V HN 0.543 nan 8.190 nan 0.000 0.424 146 L N 6.944 128.156 121.223 -0.018 0.000 2.276 146 L HA 0.613 4.910 4.340 -0.071 0.000 0.286 146 L C -0.534 176.358 176.870 0.035 0.000 1.024 146 L CA 0.173 55.007 54.840 -0.009 0.000 0.826 146 L CB 1.006 43.049 42.059 -0.028 0.000 1.211 146 L HN 0.519 nan 8.230 nan 0.000 0.422 147 L N 5.130 126.381 121.223 0.048 0.000 2.395 147 L HA 0.432 4.729 4.340 -0.071 0.000 0.269 147 L C 0.030 176.979 176.870 0.130 0.000 1.133 147 L CA -0.343 54.533 54.840 0.060 0.000 0.812 147 L CB 0.794 42.862 42.059 0.015 0.000 1.125 147 L HN 0.631 nan 8.230 nan 0.000 0.452 148 H N 0.451 119.518 119.070 -0.005 0.000 2.949 148 H HA 0.340 4.853 4.556 -0.072 0.000 0.356 148 H C 0.535 175.857 175.328 -0.009 0.000 1.212 148 H CA 0.303 56.347 56.048 -0.007 0.000 1.136 148 H CB 2.446 32.214 29.762 0.010 0.000 1.869 148 H HN 0.662 nan 8.280 nan 0.000 0.556 149 G N 1.601 110.226 108.800 -0.291 0.000 2.176 149 G HA2 -0.248 3.669 3.960 -0.071 0.000 0.253 149 G HA3 -0.248 3.669 3.960 -0.071 0.000 0.253 149 G C 0.798 175.634 174.900 -0.106 0.000 0.979 149 G CA 0.707 45.732 45.100 -0.125 0.000 0.641 149 G HN 0.661 nan 8.290 nan 0.000 0.530 150 I N -2.192 118.292 120.570 -0.142 0.000 4.403 150 I HA 0.546 4.673 4.170 -0.071 0.000 0.331 150 I C 1.332 177.362 176.117 -0.144 0.000 1.327 150 I CA 0.377 61.611 61.300 -0.111 0.000 1.175 150 I CB 0.215 38.161 38.000 -0.090 0.000 1.165 150 I HN 1.146 nan 8.210 nan 0.000 0.413 154 G N 1.921 110.589 108.800 -0.219 0.000 2.450 154 G HA2 0.160 4.077 3.960 -0.071 0.000 0.220 154 G HA3 0.160 4.077 3.960 -0.071 0.000 0.220 154 G C 1.320 176.087 174.900 -0.222 0.000 1.130 154 G CA 1.068 46.057 45.100 -0.186 0.000 0.760 154 G HN 0.842 nan 8.290 nan 0.000 0.557 155 G N 0.927 109.520 108.800 -0.344 0.000 2.433 155 G HA2 -0.146 3.771 3.960 -0.071 0.000 0.216 155 G HA3 -0.146 3.771 3.960 -0.071 0.000 0.216 155 G C 1.767 176.446 174.900 -0.368 0.000 1.186 155 G CA 0.737 45.491 45.100 -0.577 0.000 0.779 155 G HN 0.413 nan 8.290 nan 0.000 0.543 156 L N 0.589 121.657 121.223 -0.258 0.000 2.109 156 L HA 0.039 4.337 4.340 -0.071 0.000 0.207 156 L C 3.397 180.193 176.870 -0.123 0.000 1.086 156 L CA 0.774 55.534 54.840 -0.133 0.000 0.760 156 L CB -0.414 41.570 42.059 -0.126 0.000 0.910 156 L HN 0.317 nan 8.230 nan 0.000 0.437 157 A N 0.380 123.118 122.820 -0.136 0.000 1.902 157 A HA -0.178 4.099 4.320 -0.071 0.000 0.217 157 A C 2.544 180.060 177.584 -0.114 0.000 1.181 157 A CA 1.780 53.745 52.037 -0.120 0.000 0.623 157 A CB -0.607 18.331 19.000 -0.104 0.000 0.818 157 A HN 0.391 nan 8.150 nan 0.000 0.443 158 A N -0.639 122.127 122.820 -0.089 0.000 1.898 158 A HA -0.002 4.276 4.320 -0.071 0.000 0.216 158 A C 2.130 179.689 177.584 -0.042 0.000 1.181 158 A CA 1.666 53.674 52.037 -0.048 0.000 0.620 158 A CB -0.593 18.408 19.000 0.002 0.000 0.819 158 A HN 0.646 nan 8.150 nan 0.000 0.442 159 L N -0.053 121.173 121.223 0.005 0.000 2.017 159 L HA -0.133 4.164 4.340 -0.071 0.000 0.208 159 L C 2.489 179.216 176.870 -0.239 0.000 1.073 159 L CA 2.476 57.298 54.840 -0.030 0.000 0.745 159 L CB -0.574 41.530 42.059 0.076 0.000 0.894 159 L HN 0.482 nan 8.230 nan 0.000 0.432 160 R N -1.326 118.988 120.500 -0.310 0.000 2.081 160 R HA -0.160 4.137 4.340 -0.071 0.000 0.235 160 R C 2.021 178.003 176.300 -0.530 0.000 1.131 160 R CA 2.042 57.784 56.100 -0.598 0.000 0.960 160 R CB -0.471 29.540 30.300 -0.482 0.000 0.856 160 R HN 0.431 nan 8.270 nan 0.000 0.436 161 T N 0.706 115.078 114.554 -0.302 0.000 2.684 161 T HA -0.136 4.171 4.350 -0.071 0.000 0.267 161 T C 1.861 176.415 174.700 -0.242 0.000 1.036 161 T CA 1.441 63.407 62.100 -0.224 0.000 1.148 161 T CB -0.366 68.421 68.868 -0.135 0.000 0.863 161 T HN 0.473 nan 8.240 nan 0.000 0.436 162 A N 1.445 124.124 122.820 -0.235 0.000 1.940 162 A HA 0.121 4.399 4.320 -0.071 0.000 0.219 162 A C 2.644 180.050 177.584 -0.296 0.000 1.176 162 A CA 1.858 53.747 52.037 -0.247 0.000 0.631 162 A CB -1.080 17.810 19.000 -0.183 0.000 0.814 162 A HN 0.521 nan 8.150 nan 0.000 0.446 163 A N 0.492 123.085 122.820 -0.380 0.000 1.877 163 A HA -0.210 4.067 4.320 -0.071 0.000 0.216 163 A C 1.943 179.346 177.584 -0.302 0.000 1.186 163 A CA 1.747 53.522 52.037 -0.437 0.000 0.620 163 A CB -0.623 17.801 19.000 -0.959 0.000 0.822 163 A HN 0.571 nan 8.150 nan 0.000 0.443 164 N N 0.203 118.720 118.700 -0.305 0.000 2.166 164 N HA -0.086 4.611 4.740 -0.071 0.000 0.186 164 N C 1.714 177.155 175.510 -0.115 0.000 1.019 164 N CA 1.395 54.372 53.050 -0.122 0.000 0.856 164 N CB -0.491 37.943 38.487 -0.088 0.000 0.993 164 N HN 0.515 nan 8.380 nan 0.000 0.426 165 L N 0.295 121.397 121.223 -0.201 0.000 2.056 165 L HA -0.139 4.158 4.340 -0.071 0.000 0.207 165 L C 2.560 179.225 176.870 -0.341 0.000 1.078 165 L CA 0.777 55.448 54.840 -0.282 0.000 0.749 165 L CB -0.605 41.193 42.059 -0.435 0.000 0.901 165 L HN 0.174 nan 8.230 nan 0.000 0.433 166 C N 0.128 119.237 119.300 -0.319 0.000 2.398 166 C HA -0.201 4.216 4.460 -0.071 0.000 0.276 166 C C 2.786 177.752 174.990 -0.039 0.000 1.222 166 C CA 0.864 59.767 59.018 -0.191 0.000 1.746 166 C CB -0.851 26.809 27.740 -0.133 0.000 2.039 166 C HN 0.430 nan 8.230 nan 0.000 0.470 167 L N 0.404 121.618 121.223 -0.015 0.000 2.141 167 L HA -0.016 4.281 4.340 -0.071 0.000 0.209 167 L C 2.763 179.673 176.870 0.066 0.000 1.094 167 L CA 1.438 56.306 54.840 0.048 0.000 0.763 167 L CB -1.012 41.095 42.059 0.080 0.000 0.908 167 L HN 0.516 nan 8.230 nan 0.000 0.437 168 G N -1.264 107.570 108.800 0.057 0.000 2.440 168 G HA2 -0.269 3.648 3.960 -0.071 0.000 0.218 168 G HA3 -0.269 3.648 3.960 -0.071 0.000 0.218 168 G C 1.413 176.431 174.900 0.196 0.000 1.154 168 G CA 0.670 45.835 45.100 0.107 0.000 0.767 168 G HN 0.452 nan 8.290 nan 0.000 0.552 169 H N -0.291 118.804 119.070 0.041 0.000 2.428 169 H HA -0.036 4.524 4.556 0.006 0.000 0.296 169 H C 2.878 178.228 175.328 0.037 0.000 1.062 169 H CA 1.160 57.243 56.048 0.060 0.000 1.350 169 H CB 0.277 30.100 29.762 0.102 0.000 1.403 169 H HN 0.307 nan 8.280 nan 0.000 0.533 170 T N 0.555 115.193 114.554 0.140 0.000 2.788 170 T HA -0.146 4.162 4.350 -0.071 0.000 0.268 170 T C 2.248 176.978 174.700 0.051 0.000 1.044 170 T CA 0.927 63.073 62.100 0.077 0.000 1.139 170 T CB -0.317 68.590 68.868 0.065 0.000 0.867 170 T HN 0.412 nan 8.240 nan 0.000 0.454 171 A N 1.539 124.392 122.820 0.055 0.000 2.019 171 A HA -0.085 4.192 4.320 -0.071 0.000 0.219 171 A C 2.214 179.809 177.584 0.018 0.000 1.164 171 A CA 1.119 53.178 52.037 0.037 0.000 0.644 171 A CB -0.307 18.719 19.000 0.043 0.000 0.805 171 A HN 0.426 nan 8.150 nan 0.000 0.449 172 R N -1.752 118.752 120.500 0.007 0.000 2.397 172 R HA 0.250 4.547 4.340 -0.071 0.000 0.241 172 R C 1.034 177.310 176.300 -0.040 0.000 0.914 172 R CA 0.458 56.541 56.100 -0.028 0.000 1.071 172 R CB 0.164 30.424 30.300 -0.066 0.000 1.116 172 R HN 0.618 nan 8.270 nan 0.000 0.524 173 G N 2.336 111.126 108.800 -0.017 0.000 2.198 173 G HA2 -0.328 3.590 3.960 -0.071 0.000 0.260 173 G HA3 -0.328 3.590 3.960 -0.071 0.000 0.260 173 G C -0.240 174.644 174.900 -0.025 0.000 1.025 173 G CA 0.388 45.480 45.100 -0.012 0.000 0.769 173 G HN 0.251 nan 8.290 nan 0.000 0.507 174 K N 0.480 120.850 120.400 -0.050 0.000 2.123 174 K HA 0.535 4.813 4.320 -0.071 0.000 0.259 174 K C -2.505 174.126 176.600 0.050 0.000 0.960 174 K CA -2.230 54.014 56.287 -0.072 0.000 0.872 174 K CB 1.533 33.841 32.500 -0.319 0.000 1.079 174 K HN -0.033 nan 8.250 nan 0.000 0.440 175 P HA 0.022 nan 4.420 nan 0.000 0.268 175 P C -1.430 176.020 177.300 0.251 0.000 1.204 175 P CA -0.099 63.072 63.100 0.118 0.000 0.768 175 P CB 0.875 32.619 31.700 0.074 0.000 0.842 176 A N 4.110 127.044 122.820 0.190 0.000 2.330 176 A HA 0.694 4.971 4.320 -0.071 0.000 0.313 176 A C -0.519 177.104 177.584 0.064 0.000 1.124 176 A CA -0.616 51.514 52.037 0.156 0.000 0.774 176 A CB 1.144 20.166 19.000 0.036 0.000 1.198 176 A HN 0.339 nan 8.150 nan 0.000 0.465 177 R N 2.905 123.445 120.500 0.067 0.000 2.473 177 R HA 0.458 4.755 4.340 -0.071 0.000 0.303 177 R C -1.445 174.867 176.300 0.020 0.000 1.002 177 R CA -0.224 55.889 56.100 0.021 0.000 0.884 177 R CB 1.178 31.489 30.300 0.018 0.000 1.173 177 R HN 0.701 nan 8.270 nan 0.000 0.464 178 I N 3.851 124.405 120.570 -0.027 0.000 2.378 178 I HA 0.246 4.373 4.170 -0.071 0.000 0.291 178 I C -0.074 176.018 176.117 -0.042 0.000 0.992 178 I CA -1.282 59.998 61.300 -0.033 0.000 1.154 178 I CB 1.906 39.833 38.000 -0.122 0.000 1.315 178 I HN 0.243 nan 8.210 nan 0.000 0.448 179 L N 8.801 130.012 121.223 -0.021 0.000 2.315 179 L HA 0.359 4.657 4.340 -0.071 0.000 0.283 179 L C -0.547 176.316 176.870 -0.012 0.000 1.089 179 L CA 0.090 54.915 54.840 -0.024 0.000 0.833 179 L CB 0.977 43.030 42.059 -0.011 0.000 1.170 179 L HN 0.310 nan 8.230 nan 0.000 0.442 180 V N 6.843 126.747 119.914 -0.017 0.000 2.357 180 V HA 0.478 4.555 4.120 -0.071 0.000 0.284 180 V C -0.417 175.778 176.094 0.169 0.000 1.018 180 V CA -0.562 61.772 62.300 0.057 0.000 0.841 180 V CB 1.274 33.119 31.823 0.036 0.000 0.991 180 V HN 0.664 nan 8.190 nan 0.000 0.437 181 L N 4.944 126.281 121.223 0.189 0.000 2.385 181 L HA 0.957 5.254 4.340 -0.071 0.000 0.273 181 L C -0.174 176.826 176.870 0.217 0.000 0.990 181 L CA -0.385 54.581 54.840 0.210 0.000 0.821 181 L CB 1.754 43.909 42.059 0.160 0.000 1.279 181 L HN 0.724 nan 8.230 nan 0.000 0.412 182 A N 4.780 127.708 122.820 0.179 0.000 2.355 182 A HA 0.821 5.098 4.320 -0.071 0.000 0.317 182 A C -1.874 175.741 177.584 0.051 0.000 1.094 182 A CA -0.482 51.606 52.037 0.085 0.000 0.764 182 A CB 1.425 20.370 19.000 -0.091 0.000 1.230 182 A HN 0.788 nan 8.150 nan 0.000 0.448 183 L N 1.803 123.041 121.223 0.026 0.000 2.439 183 L HA 0.709 5.006 4.340 -0.071 0.000 0.270 183 L C -1.228 175.594 176.870 -0.081 0.000 0.972 183 L CA -0.058 54.708 54.840 -0.124 0.000 0.836 183 L CB 1.848 43.684 42.059 -0.371 0.000 1.255 183 L HN 0.666 nan 8.230 nan 0.000 0.404 184 E N 4.683 124.840 120.200 -0.072 0.000 2.256 184 E HA 0.553 4.860 4.350 -0.071 0.000 0.268 184 E C -1.390 175.214 176.600 0.007 0.000 0.877 184 E CA -0.597 55.807 56.400 0.007 0.000 0.757 184 E CB 2.845 32.533 29.700 -0.020 0.000 1.183 184 E HN 0.375 nan 8.360 nan 0.000 0.418 185 V N 2.501 122.477 119.914 0.104 0.000 2.340 185 V HA 0.110 4.187 4.120 -0.071 0.000 0.277 185 V C 0.883 177.043 176.094 0.110 0.000 1.017 185 V CA -0.241 62.104 62.300 0.075 0.000 0.820 185 V CB 1.058 32.919 31.823 0.064 0.000 1.028 185 V HN 0.791 nan 8.190 nan 0.000 0.436 186 S N 1.361 117.111 115.700 0.084 0.000 2.505 186 S HA -0.075 4.352 4.470 -0.071 0.000 0.216 186 S C 1.813 176.477 174.600 0.107 0.000 1.018 186 S CA 0.611 58.870 58.200 0.098 0.000 0.911 186 S CB 0.133 63.362 63.200 0.048 0.000 0.818 186 S HN 0.771 nan 8.310 nan 0.000 0.497 187 T N 0.878 115.478 114.554 0.076 0.000 2.962 187 T HA -0.105 4.202 4.350 -0.071 0.000 0.270 187 T C 1.923 176.642 174.700 0.031 0.000 1.088 187 T CA 1.621 63.755 62.100 0.058 0.000 1.127 187 T CB -1.369 67.513 68.868 0.024 0.000 0.883 187 T HN 0.595 nan 8.240 nan 0.000 0.493 188 T N 0.091 114.654 114.554 0.016 0.000 3.007 188 T HA 0.134 4.441 4.350 -0.071 0.000 0.270 188 T C 1.611 176.334 174.700 0.037 0.000 1.107 188 T CA 0.472 62.569 62.100 -0.005 0.000 1.118 188 T CB -0.661 68.202 68.868 -0.008 0.000 0.889 188 T HN 0.383 nan 8.240 nan 0.000 0.506 189 M N 0.986 120.634 119.600 0.080 0.000 2.581 189 M HA 0.268 4.706 4.480 -0.071 0.000 0.224 189 M C 1.991 178.339 176.300 0.080 0.000 1.171 189 M CA -0.122 55.233 55.300 0.091 0.000 0.993 189 M CB 0.036 32.723 32.600 0.146 0.000 1.685 189 M HN 0.154 nan 8.290 nan 0.000 0.479 190 V N 0.858 120.814 119.914 0.069 0.000 2.343 190 V HA -0.240 3.837 4.120 -0.071 0.000 0.247 190 V C 2.397 178.535 176.094 0.073 0.000 1.051 190 V CA 1.956 64.303 62.300 0.077 0.000 1.036 190 V CB -0.277 31.592 31.823 0.076 0.000 0.654 190 V HN 0.484 nan 8.190 nan 0.000 0.451 191 R N -0.023 120.505 120.500 0.047 0.000 2.115 191 R HA -0.081 4.216 4.340 -0.071 0.000 0.230 191 R C 2.622 178.953 176.300 0.053 0.000 1.111 191 R CA 1.534 57.660 56.100 0.042 0.000 0.976 191 R CB -1.226 29.045 30.300 -0.049 0.000 0.870 191 R HN 0.641 nan 8.270 nan 0.000 0.445 192 S N 0.960 116.680 115.700 0.033 0.000 2.356 192 S HA -0.139 4.288 4.470 -0.071 0.000 0.223 192 S C 1.729 176.348 174.600 0.032 0.000 1.032 192 S CA 1.111 59.324 58.200 0.023 0.000 1.005 192 S CB 0.080 63.286 63.200 0.010 0.000 0.867 192 S HN 0.209 nan 8.310 nan 0.000 0.449 193 E N 1.105 121.336 120.200 0.051 0.000 2.072 193 E HA -0.024 4.284 4.350 -0.071 0.000 0.191 193 E C 2.230 178.837 176.600 0.012 0.000 0.985 193 E CA 0.839 57.270 56.400 0.051 0.000 0.801 193 E CB -0.572 29.181 29.700 0.088 0.000 0.750 193 E HN 0.538 nan 8.360 nan 0.000 0.452 194 L N 0.700 121.931 121.223 0.013 0.000 2.013 194 L HA -0.242 4.056 4.340 -0.071 0.000 0.212 194 L C 2.621 179.330 176.870 -0.269 0.000 1.073 194 L CA 1.582 56.371 54.840 -0.085 0.000 0.753 194 L CB -0.383 41.716 42.059 0.066 0.000 0.890 194 L HN 0.151 nan 8.230 nan 0.000 0.432 195 E N -0.385 119.773 120.200 -0.070 0.000 2.110 195 E HA -0.188 4.119 4.350 -0.071 0.000 0.193 195 E C 2.238 178.811 176.600 -0.045 0.000 0.988 195 E CA 1.398 57.792 56.400 -0.010 0.000 0.804 195 E CB 0.128 29.883 29.700 0.091 0.000 0.745 195 E HN 0.311 nan 8.360 nan 0.000 0.458 196 S N 0.036 115.717 115.700 -0.031 0.000 2.355 196 S HA -0.123 4.304 4.470 -0.071 0.000 0.222 196 S C 1.889 176.470 174.600 -0.032 0.000 1.031 196 S CA 1.079 59.268 58.200 -0.018 0.000 0.993 196 S CB -0.211 62.991 63.200 0.003 0.000 0.859 196 S HN 0.270 nan 8.310 nan 0.000 0.453 197 I N 1.478 122.015 120.570 -0.054 0.000 2.127 197 I HA -0.237 3.890 4.170 -0.071 0.000 0.241 197 I C 2.395 178.466 176.117 -0.075 0.000 1.075 197 I CA 1.630 62.897 61.300 -0.055 0.000 1.334 197 I CB -0.417 37.547 38.000 -0.059 0.000 1.040 197 I HN 0.245 nan 8.210 nan 0.000 0.405 198 D N 0.709 121.018 120.400 -0.152 0.000 2.084 198 D HA -0.184 4.413 4.640 -0.071 0.000 0.194 198 D C 2.143 178.424 176.300 -0.032 0.000 0.990 198 D CA 1.736 55.667 54.000 -0.116 0.000 0.826 198 D CB 0.004 40.672 40.800 -0.221 0.000 0.971 198 D HN 0.306 nan 8.370 nan 0.000 0.453 199 A N -0.062 122.745 122.820 -0.022 0.000 1.855 199 A HA -0.039 4.239 4.320 -0.071 0.000 0.215 199 A C 2.347 179.932 177.584 0.002 0.000 1.191 199 A CA 1.221 53.261 52.037 0.006 0.000 0.613 199 A CB -0.753 18.254 19.000 0.012 0.000 0.829 199 A HN 0.368 nan 8.150 nan 0.000 0.442 200 L N -1.571 119.650 121.223 -0.003 0.000 2.509 200 L HA 0.011 4.308 4.340 -0.071 0.000 0.222 200 L C 0.325 177.196 176.870 0.002 0.000 1.123 200 L CA 0.062 54.903 54.840 0.002 0.000 0.856 200 L CB -0.274 41.788 42.059 0.004 0.000 0.985 200 L HN 0.342 nan 8.230 nan 0.000 0.456 201 Q N 1.257 121.055 119.800 -0.003 0.000 2.453 201 Q HA -0.198 4.099 4.340 -0.071 0.000 0.294 201 Q C -0.077 175.924 176.000 0.002 0.000 1.295 201 Q CA 1.136 56.938 55.803 -0.002 0.000 0.853 201 Q CB -1.719 27.021 28.738 0.003 0.000 1.193 201 Q HN 0.794 nan 8.270 nan 0.000 0.461 202 E N -1.776 118.426 120.200 0.003 0.000 2.212 202 E HA 0.548 4.855 4.350 -0.071 0.000 0.268 202 E C -0.195 176.413 176.600 0.013 0.000 0.902 202 E CA -0.703 55.703 56.400 0.010 0.000 0.779 202 E CB 1.011 30.721 29.700 0.017 0.000 1.172 202 E HN 0.124 nan 8.360 nan 0.000 0.409 203 T N 1.501 116.065 114.554 0.016 0.000 2.848 203 T HA 0.238 4.545 4.350 -0.071 0.000 0.283 203 T C -0.055 174.664 174.700 0.032 0.000 0.919 203 T CA -0.703 61.409 62.100 0.020 0.000 1.071 203 T CB -0.252 68.625 68.868 0.015 0.000 0.912 203 T HN 0.384 nan 8.240 nan 0.000 0.570 204 R N 3.237 123.760 120.500 0.039 0.000 2.265 204 R HA 0.435 4.732 4.340 -0.071 0.000 0.328 204 R C 1.260 177.605 176.300 0.074 0.000 0.969 204 R CA -0.633 55.504 56.100 0.061 0.000 0.832 204 R CB 1.052 31.390 30.300 0.062 0.000 1.139 204 R HN 0.832 nan 8.270 nan 0.000 0.457 205 I N -0.552 120.070 120.570 0.086 0.000 3.883 205 I HA 0.244 4.371 4.170 -0.071 0.000 0.326 205 I C 1.509 177.702 176.117 0.126 0.000 1.283 205 I CA 0.190 61.542 61.300 0.087 0.000 1.161 205 I CB 0.376 38.414 38.000 0.064 0.000 1.012 205 I HN 0.625 nan 8.210 nan 0.000 0.421 206 G N 3.516 112.432 108.800 0.194 0.000 2.469 206 G HA2 -0.293 3.624 3.960 -0.071 0.000 0.219 206 G HA3 -0.293 3.624 3.960 -0.071 0.000 0.219 206 G C 1.593 176.678 174.900 0.309 0.000 1.150 206 G CA 1.673 46.979 45.100 0.343 0.000 0.763 206 G HN 0.701 nan 8.290 nan 0.000 0.561 207 I N -0.362 120.327 120.570 0.198 0.000 2.315 207 I HA -0.097 4.030 4.170 -0.071 0.000 0.251 207 I C 2.683 178.872 176.117 0.121 0.000 1.125 207 I CA 1.615 63.008 61.300 0.155 0.000 1.392 207 I CB -0.388 37.677 38.000 0.108 0.000 1.065 207 I HN 0.150 nan 8.210 nan 0.000 0.424 208 A N 0.509 123.384 122.820 0.093 0.000 2.218 208 A HA 0.338 4.615 4.320 -0.071 0.000 0.209 208 A C 2.160 179.738 177.584 -0.010 0.000 1.168 208 A CA 0.544 52.607 52.037 0.043 0.000 0.804 208 A CB -0.228 18.797 19.000 0.042 0.000 0.834 208 A HN 0.510 nan 8.150 nan 0.000 0.482 209 L N -2.624 118.584 121.223 -0.026 0.000 2.547 209 L HA 0.345 4.642 4.340 -0.071 0.000 0.218 209 L C -0.063 176.650 176.870 -0.262 0.000 1.048 209 L CA -0.097 54.619 54.840 -0.207 0.000 0.859 209 L CB 0.057 41.880 42.059 -0.394 0.000 1.128 209 L HN 0.232 nan 8.230 nan 0.000 0.483 210 F N 0.698 120.667 119.950 0.031 0.000 2.379 210 F HA 0.380 4.864 4.527 -0.072 0.000 0.332 210 F C 0.796 176.619 175.800 0.037 0.000 1.096 210 F CA -0.392 57.627 58.000 0.032 0.000 1.105 210 F CB 1.544 40.553 39.000 0.016 0.000 1.189 210 F HN -0.070 nan 8.300 nan 0.000 0.515 211 S N -0.016 115.840 115.700 0.260 0.000 2.776 211 S HA 0.625 5.053 4.470 -0.071 0.000 0.292 211 S C -1.894 172.810 174.600 0.174 0.000 1.187 211 S CA -1.168 57.140 58.200 0.180 0.000 0.834 211 S CB 2.086 65.380 63.200 0.157 0.000 1.199 211 S HN 0.379 nan 8.310 nan 0.000 0.514 212 D N 0.104 120.595 120.400 0.151 0.000 2.256 212 D HA 0.705 5.302 4.640 -0.071 0.000 0.246 212 D C -0.834 175.528 176.300 0.103 0.000 1.042 212 D CA -0.131 53.925 54.000 0.093 0.000 0.841 212 D CB 1.523 42.343 40.800 0.034 0.000 1.223 212 D HN 0.734 nan 8.370 nan 0.000 0.470 213 C N 1.173 120.455 119.300 -0.030 0.000 3.302 213 C HA 0.747 5.164 4.460 -0.071 0.000 0.347 213 C C -1.577 173.291 174.990 -0.203 0.000 1.218 213 C CA -0.297 58.596 59.018 -0.207 0.000 1.234 213 C CB 0.939 28.460 27.740 -0.365 0.000 1.551 213 C HN 0.765 nan 8.230 nan 0.000 0.501 214 A N 2.804 125.483 122.820 -0.237 0.000 2.386 214 A HA 0.986 5.263 4.320 -0.071 0.000 0.311 214 A C -0.433 177.070 177.584 -0.135 0.000 1.068 214 A CA 0.212 52.159 52.037 -0.149 0.000 0.743 214 A CB 1.518 20.451 19.000 -0.112 0.000 1.258 214 A HN 2.066 nan 8.150 nan 0.000 0.429 215 S N 0.089 115.774 115.700 -0.024 0.000 2.556 215 S HA 0.923 5.350 4.470 -0.071 0.000 0.271 215 S C -0.667 174.073 174.600 0.233 0.000 1.135 215 S CA -0.098 58.145 58.200 0.071 0.000 0.858 215 S CB 1.637 64.891 63.200 0.091 0.000 1.114 215 S HN 2.401 nan 8.310 nan 0.000 0.468 216 A N 0.793 123.721 122.820 0.181 0.000 2.594 216 A HA 0.902 5.179 4.320 -0.071 0.000 0.295 216 A C -0.572 176.904 177.584 -0.181 0.000 1.071 216 A CA -0.391 51.699 52.037 0.089 0.000 0.685 216 A CB 1.326 20.354 19.000 0.048 0.000 1.285 216 A HN 2.226 nan 8.150 nan 0.000 0.405 217 V N -0.755 118.927 119.914 -0.387 0.000 3.102 217 V HA 0.815 4.893 4.120 -0.071 0.000 0.312 217 V C -1.067 174.891 176.094 -0.227 0.000 1.135 217 V CA -1.013 61.049 62.300 -0.398 0.000 1.022 217 V CB 1.898 33.312 31.823 -0.683 0.000 1.056 217 V HN 0.715 nan 8.190 nan 0.000 0.436 218 I N 3.440 123.914 120.570 -0.160 0.000 2.339 218 I HA 0.481 4.608 4.170 -0.071 0.000 0.290 218 I C -0.483 175.570 176.117 -0.106 0.000 0.994 218 I CA -0.351 60.886 61.300 -0.105 0.000 1.191 218 I CB 1.234 39.194 38.000 -0.067 0.000 1.343 218 I HN 0.635 nan 8.210 nan 0.000 0.458 219 L N 6.307 127.469 121.223 -0.102 0.000 2.296 219 L HA 0.481 4.778 4.340 -0.071 0.000 0.286 219 L C 0.065 176.895 176.870 -0.067 0.000 1.023 219 L CA 0.280 55.065 54.840 -0.091 0.000 0.812 219 L CB 1.547 43.535 42.059 -0.118 0.000 1.223 219 L HN 0.640 nan 8.230 nan 0.000 0.421 220 S N 2.762 118.437 115.700 -0.042 0.000 2.532 220 S HA 0.428 4.855 4.470 -0.071 0.000 0.301 220 S C 0.510 175.104 174.600 -0.010 0.000 1.083 220 S CA -0.639 57.548 58.200 -0.021 0.000 1.025 220 S CB 0.953 64.146 63.200 -0.012 0.000 1.056 220 S HN 0.779 nan 8.310 nan 0.000 0.494 221 N N 2.685 121.388 118.700 0.004 0.000 2.322 221 N HA 0.181 4.878 4.740 -0.071 0.000 0.194 221 N C 1.224 176.751 175.510 0.027 0.000 1.126 221 N CA 0.847 53.909 53.050 0.020 0.000 0.845 221 N CB -0.154 38.353 38.487 0.034 0.000 0.976 221 N HN 1.100 nan 8.380 nan 0.000 0.475 222 G N 0.588 109.400 108.800 0.021 0.000 2.267 222 G HA2 -0.298 3.619 3.960 -0.071 0.000 0.257 222 G HA3 -0.298 3.619 3.960 -0.071 0.000 0.257 222 G C 0.037 174.949 174.900 0.020 0.000 0.998 222 G CA 0.313 45.424 45.100 0.018 0.000 0.620 222 G HN 0.419 nan 8.290 nan 0.000 0.529 223 I N 1.804 122.392 120.570 0.029 0.000 2.587 223 I HA 0.359 4.486 4.170 -0.071 0.000 0.284 223 I C 1.720 177.852 176.117 0.025 0.000 1.134 223 I CA 1.491 62.807 61.300 0.028 0.000 1.410 223 I CB 0.467 38.489 38.000 0.037 0.000 1.392 223 I HN 0.953 nan 8.210 nan 0.000 0.545 224 G N 4.217 113.026 108.800 0.016 0.000 2.153 224 G HA2 -0.204 3.713 3.960 -0.071 0.000 0.252 224 G HA3 -0.204 3.713 3.960 -0.071 0.000 0.252 224 G C 0.101 175.006 174.900 0.009 0.000 0.994 224 G CA -0.347 44.761 45.100 0.012 0.000 0.698 224 G HN 0.633 nan 8.290 nan 0.000 0.521 225 E N 0.029 120.234 120.200 0.009 0.000 2.248 225 E HA 0.608 4.915 4.350 -0.071 0.000 0.272 225 E C 0.813 177.413 176.600 0.001 0.000 1.008 225 E CA 0.009 56.411 56.400 0.004 0.000 0.856 225 E CB 1.507 31.209 29.700 0.003 0.000 1.120 225 E HN 0.665 nan 8.360 nan 0.000 0.397 226 A N 3.324 126.143 122.820 -0.002 0.000 2.520 226 A HA 0.222 4.499 4.320 -0.071 0.000 0.235 226 A C -2.101 175.481 177.584 -0.003 0.000 1.065 226 A CA -0.876 51.159 52.037 -0.003 0.000 0.764 226 A CB -0.566 18.430 19.000 -0.006 0.000 1.002 226 A HN 0.261 nan 8.150 nan 0.000 0.502 227 P HA 0.289 nan 4.420 nan 0.000 0.266 227 P C 0.664 177.961 177.300 -0.005 0.000 1.215 227 P CA 1.616 64.714 63.100 -0.003 0.000 0.763 227 P CB 0.470 32.169 31.700 -0.002 0.000 0.806 228 G N 2.081 110.877 108.800 -0.005 0.000 2.333 228 G HA2 -0.283 3.634 3.960 -0.071 0.000 0.296 228 G HA3 -0.283 3.634 3.960 -0.071 0.000 0.296 228 G C 0.031 174.923 174.900 -0.013 0.000 1.059 228 G CA -0.012 45.082 45.100 -0.009 0.000 1.050 228 G HN 0.692 nan 8.290 nan 0.000 0.508 229 K N 1.219 121.612 120.400 -0.012 0.000 2.350 229 K HA 0.515 4.793 4.320 -0.071 0.000 0.279 229 K C -0.869 175.718 176.600 -0.022 0.000 1.027 229 K CA -1.415 54.863 56.287 -0.015 0.000 0.969 229 K CB 0.676 33.170 32.500 -0.011 0.000 0.954 229 K HN 0.189 nan 8.250 nan 0.000 0.474 230 P HA 0.212 nan 4.420 nan 0.000 0.272 230 P C -1.283 175.991 177.300 -0.043 0.000 1.230 230 P CA -0.495 62.582 63.100 -0.039 0.000 0.788 230 P CB 1.252 32.928 31.700 -0.041 0.000 0.949 231 A N 0.592 123.376 122.820 -0.059 0.000 2.602 231 A HA 0.533 4.810 4.320 -0.071 0.000 0.290 231 A C 0.563 178.079 177.584 -0.115 0.000 1.114 231 A CA -0.579 51.419 52.037 -0.064 0.000 0.683 231 A CB 0.394 19.370 19.000 -0.040 0.000 1.281 231 A HN 0.299 nan 8.150 nan 0.000 0.416 232 I N -0.834 119.648 120.570 -0.147 0.000 2.494 232 I HA 0.142 4.269 4.170 -0.071 0.000 0.250 232 I C -0.283 175.534 176.117 -0.500 0.000 1.112 232 I CA 1.133 62.233 61.300 -0.334 0.000 1.438 232 I CB -0.117 37.671 38.000 -0.354 0.000 1.111 232 I HN 0.534 nan 8.210 nan 0.000 0.431 233 Y N -0.089 120.175 120.300 -0.059 0.000 2.524 233 Y HA 0.422 4.928 4.550 -0.073 0.000 0.347 233 Y C -0.707 175.161 175.900 -0.053 0.000 1.005 233 Y CA -1.634 56.429 58.100 -0.061 0.000 1.025 233 Y CB 1.164 39.595 38.460 -0.049 0.000 1.275 233 Y HN -0.140 nan 8.280 nan 0.000 0.460 234 D N 2.182 122.648 120.400 0.109 0.000 2.175 234 D HA 0.265 4.862 4.640 -0.071 0.000 0.248 234 D C -1.020 175.335 176.300 0.091 0.000 1.047 234 D CA -0.480 53.562 54.000 0.071 0.000 0.883 234 D CB 2.565 43.385 40.800 0.033 0.000 1.180 234 D HN 0.326 nan 8.370 nan 0.000 0.438 235 L N 3.055 124.336 121.223 0.096 0.000 2.259 235 L HA 0.178 4.476 4.340 -0.071 0.000 0.288 235 L C 0.467 177.437 176.870 0.166 0.000 1.051 235 L CA 0.002 54.924 54.840 0.135 0.000 0.824 235 L CB 0.356 42.503 42.059 0.147 0.000 1.206 235 L HN 0.402 nan 8.230 nan 0.000 0.429 236 L N 4.270 125.565 121.223 0.120 0.000 2.253 236 L HA 0.460 4.757 4.340 -0.071 0.000 0.205 236 L C 1.061 177.887 176.870 -0.074 0.000 1.078 236 L CA 0.554 55.422 54.840 0.047 0.000 0.805 236 L CB -0.295 41.796 42.059 0.054 0.000 0.963 236 L HN 0.775 nan 8.230 nan 0.000 0.459 237 G N -1.192 107.575 108.800 -0.056 0.000 2.495 237 G HA2 0.422 4.339 3.960 -0.071 0.000 0.294 237 G HA3 0.422 4.339 3.960 -0.071 0.000 0.294 237 G C -2.603 172.272 174.900 -0.041 0.000 1.397 237 G CA -0.404 44.472 45.100 -0.374 0.000 0.790 237 G HN 0.113 nan 8.290 nan 0.000 0.486 238 W N -0.951 120.307 121.300 -0.070 0.000 3.275 238 W HA 0.835 5.451 4.660 -0.073 0.000 0.306 238 W C -1.145 175.331 176.519 -0.071 0.000 1.259 238 W CA -1.070 56.230 57.345 -0.075 0.000 1.194 238 W CB 1.253 30.676 29.460 -0.063 0.000 1.375 238 W HN 0.527 nan 8.180 nan 0.000 0.564 239 E N 2.295 122.588 120.200 0.155 0.000 2.340 239 E HA 0.371 4.678 4.350 -0.071 0.000 0.273 239 E C -1.164 175.487 176.600 0.087 0.000 0.891 239 E CA -0.919 55.528 56.400 0.079 0.000 0.757 239 E CB 2.489 32.189 29.700 -0.000 0.000 1.231 239 E HN 0.559 nan 8.360 nan 0.000 0.439 240 N N 1.149 119.894 118.700 0.074 0.000 2.264 240 N HA 0.499 5.196 4.740 -0.071 0.000 0.288 240 N C -0.729 174.800 175.510 0.033 0.000 1.094 240 N CA -0.729 52.345 53.050 0.040 0.000 0.817 240 N CB 2.565 41.077 38.487 0.042 0.000 1.604 240 N HN 0.256 nan 8.380 nan 0.000 0.473 241 R N 0.641 121.155 120.500 0.023 0.000 2.707 241 R HA 0.478 4.775 4.340 -0.071 0.000 0.272 241 R C -1.263 175.058 176.300 0.036 0.000 1.011 241 R CA -0.788 55.332 56.100 0.033 0.000 0.893 241 R CB 2.267 32.592 30.300 0.042 0.000 1.233 241 R HN 0.415 nan 8.270 nan 0.000 0.464 242 V N 3.268 123.205 119.914 0.038 0.000 2.398 242 V HA 0.430 4.507 4.120 -0.071 0.000 0.286 242 V C 0.548 176.670 176.094 0.047 0.000 1.026 242 V CA -0.745 61.580 62.300 0.041 0.000 0.868 242 V CB 1.680 33.523 31.823 0.033 0.000 0.982 242 V HN 0.541 nan 8.190 nan 0.000 0.443 243 I N 7.455 128.057 120.570 0.054 0.000 2.436 243 I HA 0.214 4.341 4.170 -0.071 0.000 0.289 243 I C -2.101 174.039 176.117 0.038 0.000 1.083 243 I CA -1.455 59.874 61.300 0.048 0.000 1.372 243 I CB 0.971 39.001 38.000 0.050 0.000 1.408 243 I HN 0.412 nan 8.210 nan 0.000 0.516 244 P HA 0.054 nan 4.420 nan 0.000 0.269 244 P C -0.519 176.814 177.300 0.055 0.000 1.209 244 P CA 0.128 63.255 63.100 0.044 0.000 0.776 244 P CB 0.348 32.073 31.700 0.040 0.000 0.876 245 D N 0.212 120.656 120.400 0.073 0.000 2.772 245 D HA -0.128 4.469 4.640 -0.071 0.000 0.233 245 D C 0.022 176.421 176.300 0.165 0.000 1.143 245 D CA 1.628 55.704 54.000 0.127 0.000 0.700 245 D CB -1.921 38.946 40.800 0.112 0.000 1.076 245 D HN 0.481 nan 8.370 nan 0.000 0.430 246 S N -2.404 113.321 115.700 0.042 0.000 2.937 246 S HA 0.264 4.691 4.470 -0.071 0.000 0.252 246 S C 1.247 175.726 174.600 -0.201 0.000 1.022 246 S CA -0.510 57.590 58.200 -0.167 0.000 1.079 246 S CB 0.712 63.846 63.200 -0.110 0.000 1.035 246 S HN 0.025 nan 8.310 nan 0.000 0.594 247 E N 2.515 122.708 120.200 -0.011 0.000 2.118 247 E HA -0.185 4.123 4.350 -0.071 0.000 0.195 247 E C 1.880 178.490 176.600 0.016 0.000 0.992 247 E CA 1.790 58.209 56.400 0.030 0.000 0.804 247 E CB -0.447 29.311 29.700 0.096 0.000 0.741 247 E HN 0.881 nan 8.360 nan 0.000 0.458 248 H N -0.203 118.886 119.070 0.032 0.000 2.546 248 H HA 0.061 4.574 4.556 -0.071 0.000 0.277 248 H C 0.590 175.939 175.328 0.034 0.000 1.004 248 H CA 1.019 57.086 56.048 0.032 0.000 1.231 248 H CB 0.050 29.827 29.762 0.025 0.000 1.382 248 H HN 0.156 nan 8.280 nan 0.000 0.580 249 D N 0.636 120.779 120.400 -0.429 0.000 2.289 249 D HA 0.074 4.672 4.640 -0.071 0.000 0.207 249 D C 0.186 176.436 176.300 -0.084 0.000 0.966 249 D CA 0.343 54.189 54.000 -0.256 0.000 0.868 249 D CB 0.643 41.251 40.800 -0.320 0.000 0.943 249 D HN 0.236 nan 8.370 nan 0.000 0.514 250 L N -0.693 120.500 121.223 -0.050 0.000 2.549 250 L HA 0.560 4.857 4.340 -0.071 0.000 0.259 250 L C -0.661 176.229 176.870 0.034 0.000 0.934 250 L CA -0.141 54.702 54.840 0.006 0.000 0.865 250 L CB 2.062 44.121 42.059 -0.000 0.000 1.352 250 L HN 0.033 nan 8.230 nan 0.000 0.410 251 G N 2.611 111.453 108.800 0.071 0.000 2.342 251 G HA2 0.492 4.410 3.960 -0.071 0.000 0.297 251 G HA3 0.492 4.410 3.960 -0.071 0.000 0.297 251 G C -2.119 172.920 174.900 0.232 0.000 1.313 251 G CA -0.464 44.704 45.100 0.114 0.000 0.830 251 G HN 0.588 nan 8.290 nan 0.000 0.506 252 F N 1.377 121.337 119.950 0.016 0.000 3.395 252 F HA 0.297 4.781 4.527 -0.072 0.000 0.382 252 F C -1.332 174.574 175.800 0.176 0.000 1.264 252 F CA -0.886 57.139 58.000 0.042 0.000 1.277 252 F CB 1.426 40.369 39.000 -0.095 0.000 1.780 252 F HN 0.284 nan 8.300 nan 0.000 0.691 253 D N 4.239 124.711 120.400 0.119 0.000 2.232 253 D HA 0.196 4.794 4.640 -0.071 0.000 0.242 253 D C -0.174 176.096 176.300 -0.050 0.000 1.093 253 D CA 0.055 54.098 54.000 0.073 0.000 0.845 253 D CB 2.921 43.738 40.800 0.029 0.000 1.124 253 D HN 0.227 nan 8.370 nan 0.000 0.467 254 V N 2.182 122.048 119.914 -0.081 0.000 2.872 254 V HA 0.070 4.147 4.120 -0.071 0.000 0.307 254 V C -0.108 175.737 176.094 -0.415 0.000 1.072 254 V CA 0.775 62.760 62.300 -0.526 0.000 1.148 254 V CB 1.265 32.869 31.823 -0.366 0.000 0.954 254 V HN 0.667 nan 8.190 nan 0.000 0.490 255 D N 4.106 124.175 120.400 -0.551 0.000 2.654 255 D HA 0.480 5.078 4.640 -0.071 0.000 0.231 255 D C -2.167 173.919 176.300 -0.357 0.000 1.239 255 D CA -0.849 52.942 54.000 -0.348 0.000 0.790 255 D CB 2.206 42.838 40.800 -0.279 0.000 1.480 255 D HN 0.253 nan 8.370 nan 0.000 0.442 256 P HA -0.110 nan 4.420 nan 0.000 0.220 256 P C 0.920 178.102 177.300 -0.196 0.000 1.144 256 P CA 1.195 64.175 63.100 -0.200 0.000 0.800 256 P CB 0.092 31.713 31.700 -0.131 0.000 0.772 257 M N -2.030 117.455 119.600 -0.193 0.000 2.419 257 M HA 0.276 4.713 4.480 -0.071 0.000 0.252 257 M C 1.058 177.254 176.300 -0.173 0.000 1.143 257 M CA 0.356 55.569 55.300 -0.145 0.000 0.985 257 M CB 0.538 33.082 32.600 -0.093 0.000 1.489 257 M HN 0.059 nan 8.290 nan 0.000 0.484 258 G N 0.382 108.978 108.800 -0.339 0.000 2.214 258 G HA2 -0.128 3.789 3.960 -0.071 0.000 0.200 258 G HA3 -0.128 3.789 3.960 -0.071 0.000 0.200 258 G C -1.665 172.765 174.900 -0.783 0.000 1.126 258 G CA -0.841 44.002 45.100 -0.429 0.000 1.284 258 G HN 0.345 nan 8.290 nan 0.000 0.493 259 W N 1.213 122.237 121.300 -0.460 0.000 2.998 259 W HA 0.618 5.236 4.660 -0.071 0.000 0.335 259 W C -0.575 175.557 176.519 -0.645 0.000 1.110 259 W CA -0.805 56.068 57.345 -0.786 0.000 1.230 259 W CB 2.140 30.562 29.460 -1.730 0.000 1.405 259 W HN 0.199 nan 8.180 nan 0.000 0.493 260 K N 2.355 122.632 120.400 -0.203 0.000 2.213 260 K HA 0.358 4.635 4.320 -0.071 0.000 0.270 260 K C -0.192 176.497 176.600 0.148 0.000 1.002 260 K CA -0.789 55.488 56.287 -0.017 0.000 0.868 260 K CB 2.214 34.706 32.500 -0.014 0.000 1.093 260 K HN 0.176 nan 8.250 nan 0.000 0.454 261 V N 3.239 123.317 119.914 0.272 0.000 2.599 261 V HA 0.022 4.099 4.120 -0.071 0.000 0.300 261 V C 0.371 176.578 176.094 0.188 0.000 1.034 261 V CA -0.295 62.190 62.300 0.309 0.000 1.115 261 V CB 0.835 32.803 31.823 0.240 0.000 0.934 261 V HN 0.356 nan 8.190 nan 0.000 0.485 262 V N 6.565 126.583 119.914 0.174 0.000 2.417 262 V HA 0.628 4.705 4.120 -0.071 0.000 0.291 262 V C -0.432 175.721 176.094 0.098 0.000 1.024 262 V CA -0.542 61.829 62.300 0.119 0.000 0.861 262 V CB 1.508 33.396 31.823 0.108 0.000 0.985 262 V HN 0.656 nan 8.190 nan 0.000 0.436 263 L N 5.201 126.473 121.223 0.081 0.000 2.614 263 L HA 0.657 4.954 4.340 -0.071 0.000 0.264 263 L C -0.123 176.774 176.870 0.045 0.000 0.940 263 L CA 0.133 55.010 54.840 0.062 0.000 0.903 263 L CB 2.183 44.293 42.059 0.084 0.000 1.306 263 L HN 0.771 nan 8.230 nan 0.000 0.410 264 S N 3.895 119.608 115.700 0.022 0.000 2.722 264 S HA 0.757 5.185 4.470 -0.071 0.000 0.292 264 S C -2.051 172.553 174.600 0.006 0.000 1.135 264 S CA -1.038 57.176 58.200 0.023 0.000 1.003 264 S CB 1.371 64.585 63.200 0.023 0.000 1.067 264 S HN 0.590 nan 8.310 nan 0.000 0.546 265 P HA 0.038 nan 4.420 nan 0.000 0.222 265 P C 0.972 178.260 177.300 -0.020 0.000 1.147 265 P CA 0.824 63.921 63.100 -0.004 0.000 0.790 265 P CB -0.007 31.695 31.700 0.002 0.000 0.780 266 R N -0.682 119.806 120.500 -0.020 0.000 2.189 266 R HA -0.022 4.275 4.340 -0.071 0.000 0.223 266 R C 1.959 178.219 176.300 -0.068 0.000 1.092 266 R CA 0.631 56.709 56.100 -0.036 0.000 0.989 266 R CB -1.097 29.187 30.300 -0.027 0.000 0.876 266 R HN 0.103 nan 8.270 nan 0.000 0.457 267 V N 1.928 121.797 119.914 -0.074 0.000 2.252 267 V HA -0.205 3.872 4.120 -0.071 0.000 0.249 267 V C -0.753 175.245 176.094 -0.160 0.000 1.056 267 V CA 1.996 64.232 62.300 -0.107 0.000 1.022 267 V CB -1.184 30.590 31.823 -0.082 0.000 0.641 267 V HN 0.240 nan 8.190 nan 0.000 0.445 268 P HA -0.101 nan 4.420 nan 0.000 0.216 268 P C 1.880 179.079 177.300 -0.169 0.000 1.150 268 P CA 1.273 64.270 63.100 -0.171 0.000 0.837 268 P CB -0.115 31.513 31.700 -0.120 0.000 0.786 269 V N -0.526 119.316 119.914 -0.121 0.000 2.358 269 V HA -0.207 3.870 4.120 -0.071 0.000 0.246 269 V C 2.480 178.509 176.094 -0.108 0.000 1.047 269 V CA 1.570 63.811 62.300 -0.098 0.000 1.035 269 V CB -1.275 30.510 31.823 -0.063 0.000 0.658 269 V HN 0.054 nan 8.190 nan 0.000 0.452 270 L N 0.143 121.297 121.223 -0.115 0.000 2.046 270 L HA -0.136 4.161 4.340 -0.071 0.000 0.208 270 L C 2.769 179.545 176.870 -0.158 0.000 1.077 270 L CA 1.534 56.314 54.840 -0.101 0.000 0.747 270 L CB -0.869 41.138 42.059 -0.086 0.000 0.896 270 L HN 0.359 nan 8.230 nan 0.000 0.432 271 A N 0.480 123.097 122.820 -0.339 0.000 1.858 271 A HA -0.264 4.014 4.320 -0.071 0.000 0.216 271 A C 2.415 179.751 177.584 -0.413 0.000 1.190 271 A CA 2.074 53.654 52.037 -0.760 0.000 0.617 271 A CB -0.523 17.772 19.000 -1.174 0.000 0.827 271 A HN 0.352 nan 8.150 nan 0.000 0.443 272 K N -0.210 120.026 120.400 -0.272 0.000 2.032 272 K HA -0.129 4.148 4.320 -0.071 0.000 0.209 272 K C 2.008 178.574 176.600 -0.058 0.000 1.048 272 K CA 1.516 57.720 56.287 -0.139 0.000 0.927 272 K CB -0.377 32.044 32.500 -0.132 0.000 0.712 272 K HN 0.340 nan 8.250 nan 0.000 0.441 273 A N 0.772 123.561 122.820 -0.051 0.000 2.121 273 A HA -0.097 4.180 4.320 -0.071 0.000 0.218 273 A C 2.000 179.607 177.584 0.038 0.000 1.154 273 A CA 1.713 53.744 52.037 -0.010 0.000 0.679 273 A CB -0.515 18.476 19.000 -0.015 0.000 0.795 273 A HN 0.593 nan 8.150 nan 0.000 0.458 274 S N -0.437 115.311 115.700 0.080 0.000 2.496 274 S HA 0.052 4.479 4.470 -0.071 0.000 0.224 274 S C 1.733 176.441 174.600 0.181 0.000 0.996 274 S CA 0.776 59.068 58.200 0.154 0.000 0.927 274 S CB -0.567 62.793 63.200 0.266 0.000 0.774 274 S HN 0.451 nan 8.310 nan 0.000 0.524 275 L N 1.029 122.357 121.223 0.174 0.000 1.994 275 L HA -0.138 4.159 4.340 -0.071 0.000 0.208 275 L C 3.145 180.119 176.870 0.173 0.000 1.071 275 L CA 1.706 56.658 54.840 0.186 0.000 0.745 275 L CB -0.780 41.338 42.059 0.099 0.000 0.892 275 L HN 0.352 nan 8.230 nan 0.000 0.431 276 Q N -0.167 119.696 119.800 0.105 0.000 2.002 276 Q HA -0.193 4.104 4.340 -0.071 0.000 0.204 276 Q C -0.415 175.690 176.000 0.176 0.000 0.988 276 Q CA 2.073 57.949 55.803 0.120 0.000 0.843 276 Q CB -1.141 27.634 28.738 0.060 0.000 0.908 276 Q HN 0.447 nan 8.270 nan 0.000 0.420 277 P HA -0.090 nan 4.420 nan 0.000 0.219 277 P C 0.961 178.324 177.300 0.105 0.000 1.150 277 P CA 1.384 64.546 63.100 0.104 0.000 0.814 277 P CB -0.044 31.701 31.700 0.074 0.000 0.787 278 T N -0.869 113.761 114.554 0.127 0.000 2.777 278 T HA -0.178 4.130 4.350 -0.071 0.000 0.266 278 T C 1.756 176.520 174.700 0.107 0.000 1.040 278 T CA 1.146 63.306 62.100 0.101 0.000 1.141 278 T CB -1.140 67.791 68.868 0.105 0.000 0.868 278 T HN 0.075 nan 8.240 nan 0.000 0.444 279 Y N 2.244 122.576 120.300 0.053 0.000 2.145 279 Y HA -0.039 4.469 4.550 -0.071 0.000 0.286 279 Y C 2.551 178.455 175.900 0.006 0.000 1.145 279 Y CA 1.023 59.145 58.100 0.037 0.000 1.148 279 Y CB -0.702 37.840 38.460 0.136 0.000 0.981 279 Y HN 0.172 nan 8.280 nan 0.000 0.507 280 A N 0.309 123.197 122.820 0.112 0.000 1.908 280 A HA -0.226 4.051 4.320 -0.071 0.000 0.218 280 A C 1.932 179.462 177.584 -0.090 0.000 1.181 280 A CA 2.164 54.205 52.037 0.006 0.000 0.627 280 A CB -0.906 18.149 19.000 0.092 0.000 0.818 280 A HN 0.574 nan 8.150 nan 0.000 0.445 281 D N -0.554 119.812 120.400 -0.056 0.000 2.097 281 D HA -0.111 4.486 4.640 -0.071 0.000 0.197 281 D C 1.875 178.094 176.300 -0.135 0.000 0.984 281 D CA 1.228 55.183 54.000 -0.074 0.000 0.826 281 D CB -0.515 40.262 40.800 -0.039 0.000 0.973 281 D HN 0.319 nan 8.370 nan 0.000 0.460 282 L N 0.487 121.607 121.223 -0.172 0.000 1.990 282 L HA -0.193 4.104 4.340 -0.071 0.000 0.213 282 L C 2.094 178.800 176.870 -0.272 0.000 1.072 282 L CA 1.565 56.269 54.840 -0.228 0.000 0.755 282 L CB -0.666 41.240 42.059 -0.256 0.000 0.889 282 L HN -0.022 nan 8.230 nan 0.000 0.432 283 L N -0.670 120.335 121.223 -0.363 0.000 2.156 283 L HA -0.127 4.170 4.340 -0.071 0.000 0.208 283 L C 2.754 179.515 176.870 -0.181 0.000 1.095 283 L CA 1.636 56.289 54.840 -0.311 0.000 0.770 283 L CB -0.866 40.939 42.059 -0.424 0.000 0.914 283 L HN 0.556 nan 8.230 nan 0.000 0.439 284 S N -1.473 114.136 115.700 -0.152 0.000 2.382 284 S HA -0.187 4.240 4.470 -0.071 0.000 0.228 284 S C 2.078 176.616 174.600 -0.103 0.000 1.027 284 S CA 1.106 59.247 58.200 -0.099 0.000 0.991 284 S CB -0.864 62.291 63.200 -0.074 0.000 0.823 284 S HN 0.500 nan 8.310 nan 0.000 0.469 285 S N 1.463 117.085 115.700 -0.130 0.000 2.603 285 S HA 0.117 4.544 4.470 -0.071 0.000 0.229 285 S C 0.854 175.368 174.600 -0.143 0.000 0.972 285 S CA 0.416 58.532 58.200 -0.141 0.000 0.935 285 S CB -0.685 62.407 63.200 -0.179 0.000 0.769 285 S HN 0.788 nan 8.310 nan 0.000 0.536 286 L N -0.903 120.241 121.223 -0.132 0.000 3.443 286 L HA 0.450 4.747 4.340 -0.071 0.000 0.339 286 L C 1.193 178.012 176.870 -0.086 0.000 1.326 286 L CA -0.282 54.491 54.840 -0.112 0.000 0.920 286 L CB -0.613 41.371 42.059 -0.126 0.000 1.364 286 L HN 0.216 nan 8.230 nan 0.000 0.612 287 Q N -0.095 119.661 119.800 -0.074 0.000 2.124 287 Q HA -0.123 4.175 4.340 -0.071 0.000 0.202 287 Q C 0.168 176.144 176.000 -0.041 0.000 0.977 287 Q CA 2.078 57.849 55.803 -0.053 0.000 0.850 287 Q CB -0.128 28.586 28.738 -0.041 0.000 0.901 287 Q HN 0.584 nan 8.270 nan 0.000 0.429 288 D N 0.113 120.490 120.400 -0.039 0.000 2.460 288 D HA 0.062 4.659 4.640 -0.071 0.000 0.229 288 D C 0.481 176.765 176.300 -0.026 0.000 1.170 288 D CA 0.103 54.086 54.000 -0.027 0.000 0.827 288 D CB 0.590 41.377 40.800 -0.021 0.000 0.973 288 D HN 0.481 nan 8.370 nan 0.000 0.496 289 Q N -0.322 119.456 119.800 -0.037 0.000 2.280 289 Q HA 0.239 4.536 4.340 -0.071 0.000 0.244 289 Q C 0.350 176.323 176.000 -0.045 0.000 0.847 289 Q CA 0.119 55.907 55.803 -0.025 0.000 0.945 289 Q CB 1.625 30.348 28.738 -0.025 0.000 1.115 289 Q HN 0.186 nan 8.270 nan 0.000 0.513 290 L N 2.043 123.210 121.223 -0.094 0.000 2.322 290 L HA 0.453 4.750 4.340 -0.071 0.000 0.279 290 L C -2.187 174.624 176.870 -0.098 0.000 1.036 290 L CA -2.157 52.562 54.840 -0.202 0.000 0.807 290 L CB 0.747 42.683 42.059 -0.205 0.000 1.226 290 L HN -0.121 nan 8.230 nan 0.000 0.433 291 P HA 0.030 nan 4.420 nan 0.000 0.270 291 P C 0.443 177.762 177.300 0.033 0.000 1.223 291 P CA -0.343 62.778 63.100 0.035 0.000 0.785 291 P CB 0.691 32.482 31.700 0.153 0.000 0.923 292 S N -0.503 115.210 115.700 0.022 0.000 2.515 292 S HA -0.109 4.318 4.470 -0.071 0.000 0.231 292 S C 1.473 176.056 174.600 -0.030 0.000 0.987 292 S CA 0.998 59.200 58.200 0.004 0.000 0.936 292 S CB -1.166 62.035 63.200 0.003 0.000 0.766 292 S HN 0.482 nan 8.310 nan 0.000 0.528 293 S N -0.536 115.130 115.700 -0.056 0.000 2.607 293 S HA 0.162 4.589 4.470 -0.071 0.000 0.224 293 S C -0.192 174.110 174.600 -0.497 0.000 0.969 293 S CA -0.361 57.707 58.200 -0.221 0.000 0.927 293 S CB -0.691 62.371 63.200 -0.230 0.000 0.772 293 S HN 0.604 nan 8.310 nan 0.000 0.533 294 Y N 1.445 121.613 120.300 -0.220 0.000 2.748 294 Y HA 0.473 4.982 4.550 -0.070 0.000 0.359 294 Y C 1.007 176.818 175.900 -0.148 0.000 1.030 294 Y CA -0.708 57.121 58.100 -0.451 0.000 1.169 294 Y CB 0.808 38.845 38.460 -0.705 0.000 1.127 294 Y HN 0.195 nan 8.280 nan 0.000 0.644 295 Q N 0.909 120.774 119.800 0.109 0.000 2.577 295 Q HA 0.133 4.430 4.340 -0.071 0.000 0.242 295 Q C 0.130 176.404 176.000 0.457 0.000 0.818 295 Q CA -0.088 55.869 55.803 0.256 0.000 0.962 295 Q CB 0.955 29.768 28.738 0.125 0.000 1.272 295 Q HN 0.431 nan 8.270 nan 0.000 0.593 296 K N 0.573 121.196 120.400 0.372 0.000 2.118 296 K HA 0.365 4.643 4.320 -0.071 0.000 0.254 296 K C -2.443 174.449 176.600 0.488 0.000 0.961 296 K CA -1.791 54.718 56.287 0.370 0.000 0.876 296 K CB 1.706 34.311 32.500 0.175 0.000 1.077 296 K HN -0.325 nan 8.250 nan 0.000 0.440 297 P HA -0.259 nan 4.420 nan 0.000 0.216 297 P C 0.991 178.641 177.300 0.583 0.000 1.154 297 P CA 2.078 65.384 63.100 0.343 0.000 0.865 297 P CB -0.039 31.573 31.700 -0.146 0.000 0.789 298 A N -0.508 122.459 122.820 0.246 0.000 2.125 298 A HA -0.191 4.087 4.320 -0.071 0.000 0.219 298 A C 1.720 179.560 177.584 0.426 0.000 1.156 298 A CA 1.656 53.818 52.037 0.209 0.000 0.671 298 A CB -1.219 17.800 19.000 0.032 0.000 0.794 298 A HN 0.112 nan 8.150 nan 0.000 0.459 299 D N -1.033 119.545 120.400 0.297 0.000 2.310 299 D HA 0.048 4.645 4.640 -0.071 0.000 0.212 299 D C 0.078 176.382 176.300 0.006 0.000 0.965 299 D CA 0.700 54.692 54.000 -0.013 0.000 0.879 299 D CB -0.067 40.554 40.800 -0.297 0.000 0.921 299 D HN 0.498 nan 8.370 nan 0.000 0.510 300 F N 0.619 120.839 119.950 0.450 0.000 2.497 300 F HA 0.284 4.768 4.527 -0.072 0.000 0.331 300 F C 0.876 176.933 175.800 0.428 0.000 1.060 300 F CA -1.227 57.025 58.000 0.420 0.000 0.989 300 F CB 1.037 40.149 39.000 0.187 0.000 1.245 300 F HN -0.398 nan 8.300 nan 0.000 0.486 301 D N 0.353 121.038 120.400 0.476 0.000 2.255 301 D HA 0.130 4.728 4.640 -0.071 0.000 0.249 301 D C -1.270 175.189 176.300 0.264 0.000 1.078 301 D CA 0.064 54.295 54.000 0.386 0.000 0.896 301 D CB 0.954 41.910 40.800 0.259 0.000 1.194 301 D HN 0.318 nan 8.370 nan 0.000 0.429 302 W N 0.947 122.391 121.300 0.241 0.000 2.362 302 W HA 0.509 5.127 4.660 -0.069 0.000 0.316 302 W C -0.210 176.382 176.519 0.123 0.000 1.024 302 W CA -0.822 56.626 57.345 0.172 0.000 1.270 302 W CB 1.252 30.808 29.460 0.161 0.000 1.273 302 W HN 0.326 nan 8.180 nan 0.000 0.424 303 A N 5.273 128.210 122.820 0.195 0.000 2.798 303 A HA 0.522 4.799 4.320 -0.071 0.000 0.316 303 A C -0.409 177.272 177.584 0.161 0.000 1.506 303 A CA -0.495 51.630 52.037 0.146 0.000 1.162 303 A CB -0.281 18.749 19.000 0.050 0.000 1.138 303 A HN 0.607 nan 8.150 nan 0.000 0.532 304 M N 2.659 122.378 119.600 0.200 0.000 2.264 304 M HA 0.211 4.648 4.480 -0.071 0.000 0.352 304 M C 0.241 176.608 176.300 0.112 0.000 1.173 304 M CA -0.248 55.162 55.300 0.182 0.000 1.075 304 M CB 0.601 33.303 32.600 0.170 0.000 1.621 304 M HN 0.644 nan 8.290 nan 0.000 0.457 305 H N 6.461 125.559 119.070 0.047 0.000 2.955 305 H HA 0.222 4.736 4.556 -0.071 0.000 0.290 305 H C -2.292 173.035 175.328 -0.001 0.000 1.047 305 H CA -1.407 54.656 56.048 0.024 0.000 1.484 305 H CB 0.699 30.470 29.762 0.015 0.000 1.501 305 H HN 0.464 nan 8.280 nan 0.000 0.521 306 P HA 0.083 nan 4.420 nan 0.000 0.244 306 P C 0.973 177.875 177.300 -0.663 0.000 1.769 306 P CA -0.070 62.694 63.100 -0.560 0.000 1.102 306 P CB -0.023 31.445 31.700 -0.386 0.000 1.937 307 G N 1.817 110.285 108.800 -0.553 0.000 2.432 307 G HA2 0.143 4.060 3.960 -0.071 0.000 0.219 307 G HA3 0.143 4.060 3.960 -0.071 0.000 0.219 307 G C 0.684 175.430 174.900 -0.258 0.000 1.135 307 G CA 0.612 45.535 45.100 -0.294 0.000 0.767 307 G HN 0.676 nan 8.290 nan 0.000 0.550 308 G N -2.976 105.593 108.800 -0.385 0.000 2.506 308 G HA2 0.557 4.474 3.960 -0.071 0.000 0.292 308 G HA3 0.557 4.474 3.960 -0.071 0.000 0.292 308 G C 0.551 175.117 174.900 -0.555 0.000 1.425 308 G CA 0.054 44.955 45.100 -0.331 0.000 0.788 308 G HN 0.577 nan 8.290 nan 0.000 0.490 309 A N -0.498 122.119 122.820 -0.339 0.000 1.908 309 A HA 0.023 4.301 4.320 -0.071 0.000 0.218 309 A C 2.547 180.022 177.584 -0.182 0.000 1.181 309 A CA 3.322 55.208 52.037 -0.251 0.000 0.627 309 A CB -1.160 17.869 19.000 0.048 0.000 0.818 309 A HN 1.742 nan 8.150 nan 0.000 0.445 310 T N -2.200 112.276 114.554 -0.131 0.000 3.035 310 T HA 0.016 4.323 4.350 -0.071 0.000 0.268 310 T C 1.621 176.227 174.700 -0.157 0.000 1.109 310 T CA 0.975 63.008 62.100 -0.110 0.000 1.119 310 T CB -0.297 68.523 68.868 -0.080 0.000 0.900 310 T HN 0.232 nan 8.240 nan 0.000 0.503 311 I N 1.170 121.610 120.570 -0.216 0.000 2.286 311 I HA 0.056 4.183 4.170 -0.071 0.000 0.245 311 I C 2.459 178.447 176.117 -0.216 0.000 1.104 311 I CA 0.807 61.971 61.300 -0.227 0.000 1.397 311 I CB -1.109 36.748 38.000 -0.238 0.000 1.072 311 I HN 0.317 nan 8.210 nan 0.000 0.417 312 L N 0.691 121.738 121.223 -0.293 0.000 2.056 312 L HA -0.180 4.117 4.340 -0.071 0.000 0.207 312 L C 2.758 179.552 176.870 -0.126 0.000 1.078 312 L CA 1.656 56.320 54.840 -0.293 0.000 0.749 312 L CB -0.603 41.072 42.059 -0.640 0.000 0.901 312 L HN 0.302 nan 8.230 nan 0.000 0.433 313 S N -0.313 115.340 115.700 -0.077 0.000 2.406 313 S HA -0.074 4.353 4.470 -0.071 0.000 0.228 313 S C 2.101 176.658 174.600 -0.072 0.000 1.020 313 S CA 0.741 58.927 58.200 -0.023 0.000 0.965 313 S CB -0.959 62.242 63.200 0.002 0.000 0.798 313 S HN 0.406 nan 8.310 nan 0.000 0.488 314 G N 1.969 110.707 108.800 -0.103 0.000 2.459 314 G HA2 -0.044 3.873 3.960 -0.071 0.000 0.217 314 G HA3 -0.044 3.873 3.960 -0.071 0.000 0.217 314 G C 1.719 176.539 174.900 -0.134 0.000 1.183 314 G CA 1.056 46.087 45.100 -0.116 0.000 0.776 314 G HN 0.790 nan 8.290 nan 0.000 0.552 315 A N 0.857 123.584 122.820 -0.154 0.000 1.908 315 A HA -0.071 4.207 4.320 -0.071 0.000 0.218 315 A C 2.171 179.596 177.584 -0.266 0.000 1.181 315 A CA 2.078 53.986 52.037 -0.215 0.000 0.627 315 A CB -0.469 18.405 19.000 -0.211 0.000 0.818 315 A HN 0.487 nan 8.150 nan 0.000 0.445 316 E N -0.659 119.428 120.200 -0.189 0.000 2.085 316 E HA -0.163 4.144 4.350 -0.071 0.000 0.194 316 E C 2.315 178.817 176.600 -0.164 0.000 0.994 316 E CA 1.355 57.652 56.400 -0.171 0.000 0.801 316 E CB -0.181 29.476 29.700 -0.071 0.000 0.743 316 E HN 0.618 nan 8.360 nan 0.000 0.453 317 S N 0.163 115.786 115.700 -0.129 0.000 2.345 317 S HA -0.097 4.330 4.470 -0.071 0.000 0.219 317 S C 2.119 176.645 174.600 -0.124 0.000 1.031 317 S CA 1.055 59.190 58.200 -0.108 0.000 0.984 317 S CB -0.167 62.984 63.200 -0.082 0.000 0.874 317 S HN 0.312 nan 8.310 nan 0.000 0.451 318 A N 1.268 124.004 122.820 -0.140 0.000 1.933 318 A HA 0.051 4.329 4.320 -0.071 0.000 0.218 318 A C 1.973 179.455 177.584 -0.170 0.000 1.175 318 A CA 1.540 53.497 52.037 -0.133 0.000 0.628 318 A CB -0.343 18.581 19.000 -0.126 0.000 0.814 318 A HN 0.583 nan 8.150 nan 0.000 0.444 319 M N -1.609 117.840 119.600 -0.252 0.000 2.346 319 M HA 0.222 4.660 4.480 -0.071 0.000 0.280 319 M C 1.101 177.227 176.300 -0.289 0.000 1.075 319 M CA 0.612 55.719 55.300 -0.322 0.000 0.989 319 M CB -0.401 31.870 32.600 -0.548 0.000 1.447 319 M HN 0.720 nan 8.290 nan 0.000 0.511 320 G N 2.432 111.094 108.800 -0.229 0.000 2.298 320 G HA2 -0.221 3.696 3.960 -0.071 0.000 0.287 320 G HA3 -0.221 3.696 3.960 -0.071 0.000 0.287 320 G C -0.288 174.448 174.900 -0.273 0.000 1.075 320 G CA 0.089 45.073 45.100 -0.192 0.000 0.960 320 G HN 0.442 nan 8.290 nan 0.000 0.502 321 L N -0.075 120.946 121.223 -0.337 0.000 2.322 321 L HA 0.800 5.097 4.340 -0.071 0.000 0.269 321 L C 1.128 177.866 176.870 -0.221 0.000 1.012 321 L CA -0.654 53.890 54.840 -0.494 0.000 0.815 321 L CB 1.884 43.604 42.059 -0.566 0.000 1.295 321 L HN 0.359 nan 8.230 nan 0.000 0.438 322 T N -2.943 111.582 114.554 -0.049 0.000 2.902 322 T HA 0.331 4.639 4.350 -0.071 0.000 0.280 322 T C -2.064 172.734 174.700 0.163 0.000 0.992 322 T CA -1.836 60.341 62.100 0.127 0.000 1.015 322 T CB 1.521 70.529 68.868 0.233 0.000 1.044 322 T HN 0.318 nan 8.240 nan 0.000 0.520 323 P HA -0.037 nan 4.420 nan 0.000 0.219 323 P C 1.005 178.405 177.300 0.166 0.000 1.146 323 P CA 0.922 64.080 63.100 0.097 0.000 0.808 323 P CB 0.028 31.599 31.700 -0.215 0.000 0.779 324 E N -2.034 118.246 120.200 0.134 0.000 2.274 324 E HA -0.150 4.157 4.350 -0.071 0.000 0.194 324 E C 1.678 178.369 176.600 0.152 0.000 0.996 324 E CA 0.800 57.269 56.400 0.115 0.000 0.840 324 E CB -0.904 28.824 29.700 0.047 0.000 0.772 324 E HN 0.442 nan 8.360 nan 0.000 0.491 325 H N -0.714 118.448 119.070 0.153 0.000 2.457 325 H HA 0.022 4.535 4.556 -0.072 0.000 0.297 325 H C 0.758 176.253 175.328 0.279 0.000 1.092 325 H CA 1.196 57.378 56.048 0.223 0.000 1.309 325 H CB 0.064 29.942 29.762 0.194 0.000 1.382 325 H HN 0.106 nan 8.280 nan 0.000 0.535 326 M N 0.714 120.532 119.600 0.362 0.000 2.869 326 M HA 0.159 4.596 4.480 -0.071 0.000 0.353 326 M C 1.249 177.741 176.300 0.320 0.000 1.224 326 M CA -0.167 55.324 55.300 0.319 0.000 0.917 326 M CB 0.666 33.407 32.600 0.234 0.000 1.322 326 M HN 0.253 nan 8.290 nan 0.000 0.516 327 R N 0.375 121.039 120.500 0.273 0.000 2.105 327 R HA -0.084 4.213 4.340 -0.071 0.000 0.239 327 R C 1.780 178.217 176.300 0.229 0.000 1.135 327 R CA 1.854 58.097 56.100 0.240 0.000 0.967 327 R CB -0.723 29.670 30.300 0.154 0.000 0.861 327 R HN 0.363 nan 8.270 nan 0.000 0.442 328 A N 0.981 123.921 122.820 0.200 0.000 2.014 328 A HA 0.009 4.287 4.320 -0.071 0.000 0.218 328 A C 2.154 179.843 177.584 0.175 0.000 1.163 328 A CA 1.205 53.350 52.037 0.180 0.000 0.652 328 A CB -0.179 18.922 19.000 0.170 0.000 0.808 328 A HN 0.398 nan 8.150 nan 0.000 0.449 329 S N -1.230 114.560 115.700 0.151 0.000 2.357 329 S HA -0.107 4.320 4.470 -0.071 0.000 0.221 329 S C 1.776 176.399 174.600 0.038 0.000 1.031 329 S CA 1.289 59.524 58.200 0.057 0.000 0.982 329 S CB -0.593 62.588 63.200 -0.031 0.000 0.853 329 S HN 0.671 nan 8.310 nan 0.000 0.458 330 Y N 1.729 122.089 120.300 0.100 0.000 2.207 330 Y HA -0.214 4.294 4.550 -0.071 0.000 0.287 330 Y C 2.440 178.425 175.900 0.141 0.000 1.156 330 Y CA 1.507 59.679 58.100 0.120 0.000 1.182 330 Y CB -0.363 38.147 38.460 0.084 0.000 0.979 330 Y HN 0.310 nan 8.280 nan 0.000 0.521 331 D N -0.496 120.067 120.400 0.272 0.000 2.097 331 D HA -0.170 4.427 4.640 -0.071 0.000 0.195 331 D C 2.110 178.526 176.300 0.194 0.000 0.989 331 D CA 1.162 55.279 54.000 0.196 0.000 0.827 331 D CB 0.134 41.036 40.800 0.169 0.000 0.966 331 D HN -0.081 nan 8.370 nan 0.000 0.456 332 R N -0.705 119.931 120.500 0.226 0.000 2.081 332 R HA -0.102 4.195 4.340 -0.071 0.000 0.235 332 R C 2.071 178.508 176.300 0.228 0.000 1.131 332 R CA 1.060 57.324 56.100 0.273 0.000 0.960 332 R CB -1.356 29.094 30.300 0.250 0.000 0.856 332 R HN 0.402 nan 8.270 nan 0.000 0.436 333 Y N 0.588 120.918 120.300 0.050 0.000 2.163 333 Y HA -0.091 4.416 4.550 -0.072 0.000 0.288 333 Y C 1.973 177.871 175.900 -0.004 0.000 1.136 333 Y CA 1.406 59.499 58.100 -0.012 0.000 1.147 333 Y CB -0.281 38.126 38.460 -0.088 0.000 0.987 333 Y HN -0.058 nan 8.280 nan 0.000 0.509 334 I N 0.179 120.776 120.570 0.046 0.000 2.226 334 I HA -0.339 3.788 4.170 -0.071 0.000 0.245 334 I C 1.450 177.469 176.117 -0.163 0.000 1.100 334 I CA 2.079 63.344 61.300 -0.058 0.000 1.374 334 I CB -0.365 37.671 38.000 0.060 0.000 1.057 334 I HN 0.276 nan 8.210 nan 0.000 0.413 335 N N -1.544 117.050 118.700 -0.175 0.000 2.392 335 N HA -0.001 4.696 4.740 -0.071 0.000 0.177 335 N C 1.267 176.372 175.510 -0.676 0.000 1.066 335 N CA 0.548 53.360 53.050 -0.396 0.000 0.895 335 N CB 0.328 38.557 38.487 -0.430 0.000 0.988 335 N HN 0.340 nan 8.380 nan 0.000 0.457 336 H N -1.499 117.458 119.070 -0.190 0.000 3.794 336 H HA 0.284 4.798 4.556 -0.070 0.000 0.258 336 H C 1.125 176.385 175.328 -0.113 0.000 1.120 336 H CA 0.613 56.528 56.048 -0.221 0.000 1.166 336 H CB 1.030 30.549 29.762 -0.405 0.000 1.517 336 H HN 0.166 nan 8.280 nan 0.000 0.615 337 G N 2.046 110.796 108.800 -0.083 0.000 2.681 337 G HA2 -0.279 3.639 3.960 -0.071 0.000 0.220 337 G HA3 -0.279 3.639 3.960 -0.071 0.000 0.220 337 G C -0.337 174.561 174.900 -0.003 0.000 1.353 337 G CA -0.262 44.737 45.100 -0.168 0.000 0.872 337 G HN 0.350 nan 8.290 nan 0.000 0.557 338 N N 0.518 119.190 118.700 -0.047 0.000 2.437 338 N HA 0.450 5.148 4.740 -0.071 0.000 0.243 338 N C 0.707 176.314 175.510 0.162 0.000 1.041 338 N CA 0.358 53.407 53.050 -0.001 0.000 0.940 338 N CB 0.629 38.935 38.487 -0.302 0.000 1.133 338 N HN 0.540 nan 8.380 nan 0.000 0.506 339 S N 1.615 117.458 115.700 0.237 0.000 2.602 339 S HA 0.084 4.511 4.470 -0.071 0.000 0.246 339 S C 0.779 175.500 174.600 0.202 0.000 1.009 339 S CA -0.193 58.145 58.200 0.231 0.000 1.052 339 S CB -0.543 62.763 63.200 0.176 0.000 0.778 339 S HN 0.758 nan 8.310 nan 0.000 0.455 340 S N 2.675 118.573 115.700 0.330 0.000 3.938 340 S HA -0.337 4.090 4.470 -0.071 0.000 0.624 340 S C 1.864 176.431 174.600 -0.054 0.000 2.186 340 S CA 1.985 60.289 58.200 0.173 0.000 4.144 340 S CB -1.738 61.463 63.200 0.001 0.000 0.230 340 S HN 0.996 nan 8.310 nan 0.000 0.755 341 S N 1.548 117.153 115.700 -0.158 0.000 2.442 341 S HA 0.157 4.584 4.470 -0.071 0.000 0.236 341 S C 1.874 176.321 174.600 -0.256 0.000 1.007 341 S CA 1.626 59.679 58.200 -0.246 0.000 0.965 341 S CB -0.852 62.223 63.200 -0.209 0.000 0.773 341 S HN 1.606 nan 8.310 nan 0.000 0.504 342 A N 1.291 124.022 122.820 -0.150 0.000 2.169 342 A HA 0.148 4.426 4.320 -0.071 0.000 0.212 342 A C 2.197 179.717 177.584 -0.106 0.000 1.153 342 A CA 1.174 53.123 52.037 -0.148 0.000 0.756 342 A CB -1.039 17.892 19.000 -0.116 0.000 0.813 342 A HN 0.561 nan 8.150 nan 0.000 0.471 343 T N 0.226 114.774 114.554 -0.010 0.000 2.777 343 T HA -0.122 4.186 4.350 -0.071 0.000 0.266 343 T C 1.780 176.534 174.700 0.090 0.000 1.040 343 T CA 1.448 63.616 62.100 0.112 0.000 1.141 343 T CB -0.298 68.741 68.868 0.285 0.000 0.868 343 T HN 0.343 nan 8.240 nan 0.000 0.444 344 I N 0.924 121.496 120.570 0.002 0.000 2.208 344 I HA -0.119 4.009 4.170 -0.071 0.000 0.245 344 I C 1.612 177.796 176.117 0.112 0.000 1.097 344 I CA 1.221 62.523 61.300 0.004 0.000 1.363 344 I CB -0.456 37.474 38.000 -0.117 0.000 1.051 344 I HN 0.088 nan 8.210 nan 0.000 0.413 345 F N -0.332 119.619 119.950 0.002 0.000 2.234 345 F HA -0.085 4.400 4.527 -0.070 0.000 0.299 345 F C 2.921 178.730 175.800 0.016 0.000 1.087 345 F CA 1.207 59.204 58.000 -0.004 0.000 1.340 345 F CB -1.748 37.239 39.000 -0.021 0.000 1.031 345 F HN 0.112 nan 8.300 nan 0.000 0.500 346 S N 0.028 115.836 115.700 0.180 0.000 2.368 346 S HA -0.125 4.302 4.470 -0.071 0.000 0.225 346 S C 2.290 176.990 174.600 0.167 0.000 1.030 346 S CA 1.327 59.604 58.200 0.128 0.000 0.999 346 S CB -0.487 62.759 63.200 0.076 0.000 0.844 346 S HN 0.089 nan 8.310 nan 0.000 0.459 347 V N 1.941 121.954 119.914 0.166 0.000 2.307 347 V HA -0.110 3.967 4.120 -0.071 0.000 0.245 347 V C 2.392 178.583 176.094 0.162 0.000 1.045 347 V CA 1.778 64.174 62.300 0.161 0.000 1.024 347 V CB -0.629 31.279 31.823 0.141 0.000 0.651 347 V HN 0.479 nan 8.190 nan 0.000 0.449 348 L N 0.222 121.542 121.223 0.161 0.000 2.141 348 L HA -0.172 4.125 4.340 -0.071 0.000 0.209 348 L C 2.411 179.428 176.870 0.247 0.000 1.094 348 L CA 1.790 56.722 54.840 0.154 0.000 0.763 348 L CB -0.672 41.427 42.059 0.068 0.000 0.908 348 L HN 0.431 nan 8.230 nan 0.000 0.437 349 N N 0.456 119.274 118.700 0.197 0.000 2.106 349 N HA -0.221 4.476 4.740 -0.071 0.000 0.188 349 N C 1.942 177.541 175.510 0.147 0.000 1.029 349 N CA 1.204 54.350 53.050 0.161 0.000 0.848 349 N CB 0.009 38.568 38.487 0.120 0.000 1.007 349 N HN -0.001 nan 8.380 nan 0.000 0.423 350 R N 0.212 120.805 120.500 0.154 0.000 2.075 350 R HA 0.021 4.318 4.340 -0.071 0.000 0.232 350 R C 2.021 178.406 176.300 0.141 0.000 1.126 350 R CA 0.861 57.048 56.100 0.144 0.000 0.963 350 R CB -1.062 29.334 30.300 0.159 0.000 0.858 350 R HN 0.348 nan 8.270 nan 0.000 0.435 351 L N 1.240 122.563 121.223 0.166 0.000 2.129 351 L HA -0.181 4.116 4.340 -0.071 0.000 0.212 351 L C 1.581 178.540 176.870 0.148 0.000 1.087 351 L CA 2.053 56.996 54.840 0.171 0.000 0.757 351 L CB -0.352 41.832 42.059 0.207 0.000 0.896 351 L HN 0.278 nan 8.230 nan 0.000 0.434 352 R N -0.456 120.127 120.500 0.138 0.000 2.320 352 R HA 0.207 4.504 4.340 -0.071 0.000 0.211 352 R C 0.225 176.548 176.300 0.037 0.000 0.931 352 R CA 0.031 56.167 56.100 0.061 0.000 1.071 352 R CB -1.071 29.213 30.300 -0.027 0.000 1.025 352 R HN 0.379 nan 8.270 nan 0.000 0.495 353 E N 1.416 121.652 120.200 0.060 0.000 2.343 353 E HA 0.133 4.440 4.350 -0.071 0.000 0.269 353 E C 0.081 176.706 176.600 0.042 0.000 1.047 353 E CA -0.495 55.934 56.400 0.047 0.000 0.874 353 E CB 1.028 30.765 29.700 0.061 0.000 1.033 353 E HN 0.119 nan 8.360 nan 0.000 0.409 354 K N 1.854 122.272 120.400 0.030 0.000 2.152 354 K HA -0.201 4.076 4.320 -0.071 0.000 0.206 354 K C 1.039 177.658 176.600 0.032 0.000 1.048 354 K CA 1.787 58.089 56.287 0.025 0.000 0.933 354 K CB -0.105 32.406 32.500 0.018 0.000 0.721 354 K HN 0.459 nan 8.250 nan 0.000 0.447 355 D N 0.655 121.078 120.400 0.038 0.000 2.123 355 D HA -0.161 4.436 4.640 -0.071 0.000 0.196 355 D C 1.828 178.157 176.300 0.048 0.000 0.992 355 D CA 1.135 55.160 54.000 0.041 0.000 0.833 355 D CB -0.001 40.826 40.800 0.045 0.000 0.954 355 D HN 0.059 nan 8.370 nan 0.000 0.455 356 M N 0.621 120.258 119.600 0.060 0.000 2.254 356 M HA -0.063 4.374 4.480 -0.071 0.000 0.265 356 M C 1.093 177.429 176.300 0.060 0.000 1.066 356 M CA 0.997 56.339 55.300 0.071 0.000 1.123 356 M CB -0.502 32.154 32.600 0.094 0.000 1.388 356 M HN -0.029 nan 8.290 nan 0.000 0.425 357 D N 1.134 121.564 120.400 0.050 0.000 2.133 357 D HA -0.116 4.481 4.640 -0.071 0.000 0.195 357 D C 1.843 178.162 176.300 0.031 0.000 0.997 357 D CA 1.680 55.703 54.000 0.040 0.000 0.840 357 D CB -0.146 40.672 40.800 0.030 0.000 0.947 357 D HN 0.347 nan 8.370 nan 0.000 0.452 358 A N -0.226 122.611 122.820 0.028 0.000 2.209 358 A HA 0.019 4.296 4.320 -0.071 0.000 0.212 358 A C 1.894 179.490 177.584 0.020 0.000 1.158 358 A CA 0.487 52.536 52.037 0.021 0.000 0.742 358 A CB -0.294 18.717 19.000 0.019 0.000 0.790 358 A HN 0.244 nan 8.150 nan 0.000 0.472 359 L N -0.772 120.467 121.223 0.027 0.000 2.728 359 L HA 0.302 4.599 4.340 -0.071 0.000 0.238 359 L C 1.099 177.982 176.870 0.021 0.000 1.143 359 L CA -0.299 54.556 54.840 0.025 0.000 0.937 359 L CB -0.060 42.020 42.059 0.035 0.000 1.225 359 L HN 0.312 nan 8.230 nan 0.000 0.507 360 A N 1.204 124.035 122.820 0.018 0.000 2.520 360 A HA 0.284 4.561 4.320 -0.071 0.000 0.235 360 A C -2.192 175.373 177.584 -0.030 0.000 1.065 360 A CA -0.726 51.311 52.037 -0.000 0.000 0.764 360 A CB -0.535 18.471 19.000 0.010 0.000 1.002 360 A HN -0.028 nan 8.150 nan 0.000 0.502 361 P HA 0.252 nan 4.420 nan 0.000 0.266 361 P C 0.896 178.166 177.300 -0.050 0.000 1.215 361 P CA 1.650 64.689 63.100 -0.103 0.000 0.763 361 P CB 0.495 31.998 31.700 -0.329 0.000 0.806 362 G N 3.465 112.257 108.800 -0.013 0.000 2.203 362 G HA2 -0.177 3.740 3.960 -0.071 0.000 0.263 362 G HA3 -0.177 3.740 3.960 -0.071 0.000 0.263 362 G C 0.915 175.813 174.900 -0.004 0.000 1.012 362 G CA 0.577 45.675 45.100 -0.003 0.000 0.749 362 G HN 1.014 nan 8.290 nan 0.000 0.512 363 G N -1.442 107.355 108.800 -0.005 0.000 2.168 363 G HA2 -0.274 3.643 3.960 -0.071 0.000 0.257 363 G HA3 -0.274 3.643 3.960 -0.071 0.000 0.257 363 G C 0.333 175.236 174.900 0.004 0.000 0.997 363 G CA 1.054 46.154 45.100 0.001 0.000 0.708 363 G HN 0.976 nan 8.290 nan 0.000 0.520 364 K N 0.854 121.253 120.400 -0.002 0.000 2.299 364 K HA 0.504 4.781 4.320 -0.071 0.000 0.268 364 K C 0.369 176.983 176.600 0.024 0.000 1.075 364 K CA -0.644 55.648 56.287 0.009 0.000 0.936 364 K CB 1.637 34.137 32.500 -0.001 0.000 1.228 364 K HN 0.113 nan 8.250 nan 0.000 0.454 365 V N 4.553 124.491 119.914 0.039 0.000 2.521 365 V HA 0.045 4.122 4.120 -0.071 0.000 0.286 365 V C 0.677 176.829 176.094 0.097 0.000 1.034 365 V CA -0.265 62.070 62.300 0.060 0.000 1.045 365 V CB 0.290 32.142 31.823 0.048 0.000 0.974 365 V HN 0.399 nan 8.190 nan 0.000 0.480 366 K N 3.860 124.343 120.400 0.139 0.000 2.144 366 K HA 0.261 4.538 4.320 -0.071 0.000 0.270 366 K C 0.913 177.618 176.600 0.176 0.000 1.005 366 K CA -0.317 56.114 56.287 0.238 0.000 0.932 366 K CB 1.358 34.053 32.500 0.325 0.000 1.021 366 K HN 0.732 nan 8.250 nan 0.000 0.462 367 E N 1.163 121.465 120.200 0.169 0.000 2.385 367 E HA -0.026 4.281 4.350 -0.071 0.000 0.194 367 E C -0.616 175.671 176.600 -0.522 0.000 1.013 367 E CA 0.489 56.786 56.400 -0.173 0.000 0.866 367 E CB 0.368 29.953 29.700 -0.193 0.000 0.832 367 E HN 0.429 nan 8.360 nan 0.000 0.500 368 Y N -0.691 119.488 120.300 -0.201 0.000 2.425 368 Y HA 0.428 4.935 4.550 -0.072 0.000 0.344 368 Y C -0.669 175.352 175.900 0.202 0.000 0.969 368 Y CA -1.095 56.972 58.100 -0.055 0.000 1.052 368 Y CB 2.139 40.489 38.460 -0.183 0.000 1.215 368 Y HN -0.330 nan 8.280 nan 0.000 0.451 369 V N 3.920 123.976 119.914 0.236 0.000 2.531 369 V HA 0.404 4.482 4.120 -0.071 0.000 0.301 369 V C -0.716 175.312 176.094 -0.110 0.000 1.034 369 V CA -0.994 61.355 62.300 0.082 0.000 0.865 369 V CB 1.760 33.597 31.823 0.023 0.000 0.995 369 V HN 0.524 nan 8.190 nan 0.000 0.424 370 V N 3.957 123.648 119.914 -0.372 0.000 2.406 370 V HA 0.606 4.683 4.120 -0.071 0.000 0.272 370 V C 0.925 176.801 176.094 -0.363 0.000 1.043 370 V CA -0.137 61.803 62.300 -0.599 0.000 0.915 370 V CB 1.354 32.349 31.823 -1.379 0.000 0.988 370 V HN 0.970 nan 8.190 nan 0.000 0.466 371 G N 2.916 111.587 108.800 -0.214 0.000 2.377 371 G HA2 0.501 4.418 3.960 -0.071 0.000 0.299 371 G HA3 0.501 4.418 3.960 -0.071 0.000 0.299 371 G C -0.810 174.049 174.900 -0.067 0.000 1.150 371 G CA -0.274 44.767 45.100 -0.097 0.000 0.847 371 G HN 0.845 nan 8.290 nan 0.000 0.501 372 C N 1.511 120.810 119.300 -0.001 0.000 2.782 372 C HA 0.893 5.310 4.460 -0.071 0.000 0.328 372 C C -0.137 174.791 174.990 -0.103 0.000 1.145 372 C CA 0.239 59.226 59.018 -0.050 0.000 1.358 372 C CB 0.392 28.197 27.740 0.109 0.000 1.841 372 C HN 1.281 nan 8.230 nan 0.000 0.477 373 A N 3.912 126.541 122.820 -0.318 0.000 2.572 373 A HA 0.956 5.233 4.320 -0.071 0.000 0.295 373 A C -1.676 175.563 177.584 -0.575 0.000 1.072 373 A CA -0.371 51.503 52.037 -0.272 0.000 0.691 373 A CB 0.983 19.859 19.000 -0.206 0.000 1.291 373 A HN 0.752 nan 8.150 nan 0.000 0.404 374 F N 0.026 119.981 119.950 0.009 0.000 2.576 374 F HA 0.805 5.290 4.527 -0.070 0.000 0.313 374 F C 0.787 176.561 175.800 -0.043 0.000 1.078 374 F CA 0.084 58.083 58.000 -0.003 0.000 0.921 374 F CB 2.883 41.899 39.000 0.026 0.000 1.232 374 F HN 0.979 nan 8.300 nan 0.000 0.459 375 G N 0.695 109.573 108.800 0.130 0.000 2.663 375 G HA2 0.608 4.525 3.960 -0.071 0.000 0.299 375 G HA3 0.608 4.525 3.960 -0.071 0.000 0.299 375 G C -3.343 171.577 174.900 0.033 0.000 1.372 375 G CA -1.810 43.313 45.100 0.038 0.000 0.781 375 G HN 0.227 nan 8.290 nan 0.000 0.491 376 P HA 0.260 nan 4.420 nan 0.000 0.263 376 P C 0.806 178.111 177.300 0.009 0.000 1.175 376 P CA 1.925 65.026 63.100 0.003 0.000 0.761 376 P CB 1.053 32.747 31.700 -0.010 0.000 0.794 377 G N 2.772 111.581 108.800 0.014 0.000 4.399 377 G HA2 -0.089 3.828 3.960 -0.071 0.000 0.158 377 G HA3 -0.089 3.828 3.960 -0.071 0.000 0.158 377 G C -0.247 174.663 174.900 0.016 0.000 1.911 377 G CA -0.437 44.675 45.100 0.019 0.000 0.926 377 G HN 0.441 nan 8.290 nan 0.000 0.292 378 I N 2.921 123.500 120.570 0.015 0.000 2.471 378 I HA 0.278 4.405 4.170 -0.071 0.000 0.286 378 I C -0.614 175.542 176.117 0.065 0.000 1.079 378 I CA -0.529 60.796 61.300 0.042 0.000 1.398 378 I CB 0.964 38.992 38.000 0.047 0.000 1.403 378 I HN 0.124 nan 8.210 nan 0.000 0.530 379 N N 5.725 124.463 118.700 0.063 0.000 2.456 379 N HA 0.439 5.136 4.740 -0.071 0.000 0.288 379 N C -0.832 174.708 175.510 0.051 0.000 1.059 379 N CA -0.395 52.680 53.050 0.041 0.000 0.946 379 N CB 2.081 40.567 38.487 -0.001 0.000 1.150 379 N HN 0.173 nan 8.380 nan 0.000 0.479 380 V N 1.595 121.518 119.914 0.015 0.000 2.513 380 V HA 0.434 4.511 4.120 -0.071 0.000 0.299 380 V C -0.098 175.910 176.094 -0.143 0.000 1.035 380 V CA -0.696 61.539 62.300 -0.109 0.000 0.889 380 V CB 1.869 33.687 31.823 -0.008 0.000 0.988 380 V HN 0.498 nan 8.190 nan 0.000 0.440 381 E N 4.210 124.261 120.200 -0.248 0.000 2.266 381 E HA 0.654 4.961 4.350 -0.071 0.000 0.268 381 E C -1.031 175.470 176.600 -0.164 0.000 0.879 381 E CA -0.610 55.698 56.400 -0.154 0.000 0.762 381 E CB 3.084 32.697 29.700 -0.144 0.000 1.199 381 E HN 0.645 nan 8.360 nan 0.000 0.422 382 M N 2.080 121.638 119.600 -0.071 0.000 2.421 382 M HA 0.439 4.876 4.480 -0.071 0.000 0.287 382 M C -1.521 174.774 176.300 -0.008 0.000 1.183 382 M CA -0.531 54.733 55.300 -0.060 0.000 0.916 382 M CB 1.570 34.144 32.600 -0.042 0.000 1.701 382 M HN 0.837 nan 8.290 nan 0.000 0.470 383 C N 2.478 121.756 119.300 -0.037 0.000 2.994 383 C HA 0.925 5.342 4.460 -0.071 0.000 0.304 383 C C -0.875 174.071 174.990 -0.074 0.000 1.273 383 C CA -0.961 58.067 59.018 0.016 0.000 1.537 383 C CB 1.682 29.458 27.740 0.060 0.000 2.001 383 C HN 1.002 nan 8.230 nan 0.000 0.471 384 M N 2.652 122.229 119.600 -0.038 0.000 2.181 384 M HA 0.758 5.196 4.480 -0.071 0.000 0.323 384 M C -1.444 174.866 176.300 0.017 0.000 1.004 384 M CA -0.873 54.390 55.300 -0.061 0.000 0.941 384 M CB 0.731 33.284 32.600 -0.078 0.000 1.579 384 M HN 0.793 nan 8.290 nan 0.000 0.427 385 L N 3.913 125.143 121.223 0.012 0.000 2.346 385 L HA 0.616 4.913 4.340 -0.071 0.000 0.274 385 L C -0.398 176.511 176.870 0.065 0.000 1.007 385 L CA -0.839 54.015 54.840 0.023 0.000 0.818 385 L CB 1.997 43.984 42.059 -0.119 0.000 1.284 385 L HN 0.624 nan 8.230 nan 0.000 0.424 386 K N 3.191 123.599 120.400 0.013 0.000 2.265 386 K HA 0.364 4.641 4.320 -0.071 0.000 0.267 386 K C -0.616 175.939 176.600 -0.075 0.000 0.994 386 K CA -0.696 55.446 56.287 -0.242 0.000 0.860 386 K CB 1.269 33.573 32.500 -0.326 0.000 1.099 386 K HN 0.525 nan 8.250 nan 0.000 0.448 387 R N 4.116 124.554 120.500 -0.104 0.000 2.308 387 R HA 0.175 4.473 4.340 -0.071 0.000 0.305 387 R C -0.102 176.089 176.300 -0.182 0.000 1.053 387 R CA -0.543 55.518 56.100 -0.065 0.000 0.957 387 R CB 0.646 30.952 30.300 0.011 0.000 1.022 387 R HN 0.572 nan 8.270 nan 0.000 0.461 388 R N 0.000 120.375 120.500 -0.208 0.000 2.786 388 R HA 0.000 4.297 4.340 -0.071 0.000 0.208 388 R CA 0.000 56.003 56.100 -0.162 0.000 0.921 388 R CB 0.000 30.210 30.300 -0.150 0.000 0.687 388 R HN 0.000 nan 8.270 nan 0.000 0.535