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 3bgw_1_E DATA FIRST_RESID 12 DATA SEQUENCE NEYAEQAVLG SILTEPELIK EcPLTPEHFS PGKHFNIYFT MQDLDRKGQS DATA SEQUENCE VDFTSIAARV GEKLPQLGGF GYLTELAASV ASTTTFKQHc QTVSEYFQKR DATA SEQUENCE KAISIAQQII ENVNXXXXXX VKPIQEAVSE LMEIEASGTD DDDGSIDEAL DATA SEQUENCE VTVYEEIESA DGNITGVPSG FTELDRMTYG YKRRNFVLIA ARPSMGKTAF DATA SEQUENCE ALKQAKNMSD NDDVVNLHSL EMGKKENIKR LIVTAGSINA QKIKAARRDF DATA SEQUENCE ASEDWGKLSM AIGEISNSNI NIFDKAGQSV NYIWSKTRQT KRKNPGKRVI DATA SEQUENCE VMIDYLQLLE PAKANDSRTN QISQISRDLK KMARELDVVV IALSQLSRQV DATA SEQUENCE EQRQDKRPML SDLRESGQLE QDADIIEFLY RDDYYDKESE SKNIVEVIIA DATA SEQUENCE KHRDGPVGTV SLAFIKEYGN FVNLE 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.391 175.510 -0.198 0.000 1.280 12 N CA 0.000 52.851 53.050 -0.332 0.000 0.885 12 N CB 0.000 37.981 38.487 -0.843 0.000 1.341 13 E N 1.703 121.790 120.200 -0.189 0.000 2.216 13 E HA 0.018 4.368 4.350 0.001 0.000 0.192 13 E C 0.540 177.039 176.600 -0.169 0.000 0.973 13 E CA 0.521 56.769 56.400 -0.253 0.000 0.851 13 E CB 0.309 29.774 29.700 -0.392 0.000 0.804 13 E HN 0.593 nan 8.360 nan 0.000 0.477 14 Y N 1.192 121.473 120.300 -0.031 0.000 2.089 14 Y HA -0.204 4.347 4.550 0.001 0.000 0.282 14 Y C 2.562 178.416 175.900 -0.078 0.000 1.139 14 Y CA 1.239 59.325 58.100 -0.023 0.000 1.123 14 Y CB -0.437 38.008 38.460 -0.024 0.000 0.980 14 Y HN 0.040 nan 8.280 nan 0.000 0.493 15 A N -0.246 122.614 122.820 0.067 0.000 2.015 15 A HA -0.203 4.117 4.320 0.001 0.000 0.219 15 A C 2.070 179.642 177.584 -0.020 0.000 1.163 15 A CA 1.638 53.646 52.037 -0.048 0.000 0.646 15 A CB -0.650 18.430 19.000 0.135 0.000 0.806 15 A HN 0.562 nan 8.150 nan 0.000 0.448 16 E N -0.319 119.909 120.200 0.047 0.000 2.072 16 E HA -0.227 4.123 4.350 0.001 0.000 0.191 16 E C 2.201 178.972 176.600 0.285 0.000 0.985 16 E CA 1.306 57.824 56.400 0.197 0.000 0.801 16 E CB -0.115 29.725 29.700 0.233 0.000 0.750 16 E HN 0.763 nan 8.360 nan 0.000 0.452 17 Q N -0.120 119.803 119.800 0.204 0.000 2.050 17 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 17 Q C 2.242 178.251 176.000 0.015 0.000 0.980 17 Q CA 1.364 57.230 55.803 0.105 0.000 0.840 17 Q CB -0.209 28.585 28.738 0.093 0.000 0.898 17 Q HN 0.286 nan 8.270 nan 0.000 0.424 18 A N 0.509 123.302 122.820 -0.044 0.000 1.917 18 A HA -0.184 4.136 4.320 0.001 0.000 0.219 18 A C 2.368 180.001 177.584 0.081 0.000 1.182 18 A CA 1.678 53.669 52.037 -0.077 0.000 0.633 18 A CB -0.872 17.884 19.000 -0.406 0.000 0.819 18 A HN 0.222 nan 8.150 nan 0.000 0.448 19 V N 0.092 120.107 119.914 0.169 0.000 2.261 19 V HA -0.277 3.844 4.120 0.001 0.000 0.246 19 V C 2.591 178.841 176.094 0.260 0.000 1.047 19 V CA 2.039 64.552 62.300 0.355 0.000 1.015 19 V CB -0.848 31.200 31.823 0.373 0.000 0.642 19 V HN 0.579 nan 8.190 nan 0.000 0.446 20 L N 0.275 121.598 121.223 0.168 0.000 2.012 20 L HA -0.139 4.202 4.340 0.001 0.000 0.210 20 L C 2.649 179.452 176.870 -0.112 0.000 1.073 20 L CA 1.976 56.805 54.840 -0.018 0.000 0.748 20 L CB -1.228 40.742 42.059 -0.150 0.000 0.891 20 L HN 0.496 nan 8.230 nan 0.000 0.431 21 G N -0.302 108.436 108.800 -0.104 0.000 2.404 21 G HA2 -0.269 3.692 3.960 0.001 0.000 0.215 21 G HA3 -0.269 3.692 3.960 0.001 0.000 0.215 21 G C 1.753 176.581 174.900 -0.120 0.000 1.174 21 G CA 0.936 45.957 45.100 -0.132 0.000 0.780 21 G HN 0.504 nan 8.290 nan 0.000 0.537 22 S N 0.471 116.129 115.700 -0.071 0.000 2.419 22 S HA -0.010 4.460 4.470 0.001 0.000 0.233 22 S C 2.248 176.688 174.600 -0.266 0.000 1.016 22 S CA 1.057 59.183 58.200 -0.123 0.000 0.974 22 S CB -0.285 62.889 63.200 -0.044 0.000 0.786 22 S HN 0.373 nan 8.310 nan 0.000 0.492 23 I N 1.010 121.431 120.570 -0.249 0.000 2.480 23 I HA 0.007 4.177 4.170 0.001 0.000 0.251 23 I C 2.136 178.073 176.117 -0.300 0.000 1.124 23 I CA 0.728 61.855 61.300 -0.289 0.000 1.444 23 I CB -0.268 37.620 38.000 -0.186 0.000 1.098 23 I HN 0.257 nan 8.210 nan 0.000 0.428 24 L N 0.116 121.144 121.223 -0.324 0.000 2.275 24 L HA -0.149 4.192 4.340 0.001 0.000 0.215 24 L C 2.363 178.957 176.870 -0.460 0.000 1.119 24 L CA 1.121 55.663 54.840 -0.496 0.000 0.790 24 L CB -0.848 40.882 42.059 -0.547 0.000 0.919 24 L HN 0.274 nan 8.230 nan 0.000 0.443 25 T N -1.349 113.050 114.554 -0.258 0.000 2.814 25 T HA 0.004 4.354 4.350 0.001 0.000 0.254 25 T C 0.703 175.314 174.700 -0.148 0.000 1.037 25 T CA 0.756 62.773 62.100 -0.140 0.000 1.143 25 T CB 0.138 68.955 68.868 -0.084 0.000 0.866 25 T HN 0.159 nan 8.240 nan 0.000 0.431 26 E N 1.889 121.972 120.200 -0.195 0.000 2.173 26 E HA 0.235 4.585 4.350 0.001 0.000 0.249 26 E C -2.463 174.007 176.600 -0.216 0.000 0.923 26 E CA -2.254 54.035 56.400 -0.185 0.000 0.754 26 E CB 1.334 30.917 29.700 -0.195 0.000 1.177 26 E HN 0.225 nan 8.360 nan 0.000 0.430 27 P HA -0.079 nan 4.420 nan 0.000 0.279 27 P C 0.448 177.653 177.300 -0.158 0.000 1.451 27 P CA 0.769 63.751 63.100 -0.196 0.000 0.783 27 P CB -0.116 31.477 31.700 -0.178 0.000 1.490 28 E N -2.104 118.004 120.200 -0.153 0.000 2.676 28 E HA 0.100 4.450 4.350 0.001 0.000 0.225 28 E C 0.858 177.390 176.600 -0.112 0.000 0.944 28 E CA -0.229 56.103 56.400 -0.113 0.000 1.156 28 E CB -0.387 29.261 29.700 -0.087 0.000 1.117 28 E HN 0.052 nan 8.360 nan 0.000 0.523 29 L N 1.176 122.288 121.223 -0.184 0.000 2.477 29 L HA 0.104 4.444 4.340 0.001 0.000 0.220 29 L C 1.961 178.807 176.870 -0.040 0.000 1.106 29 L CA 0.663 55.371 54.840 -0.220 0.000 0.851 29 L CB -0.137 41.505 42.059 -0.694 0.000 0.994 29 L HN 0.216 nan 8.230 nan 0.000 0.462 30 I N -2.396 118.141 120.570 -0.055 0.000 2.530 30 I HA -0.223 3.947 4.170 0.001 0.000 0.257 30 I C 2.112 178.266 176.117 0.063 0.000 1.179 30 I CA 1.383 62.699 61.300 0.026 0.000 1.440 30 I CB -0.969 36.969 38.000 -0.102 0.000 1.087 30 I HN 0.032 nan 8.210 nan 0.000 0.440 31 K N 1.081 121.499 120.400 0.030 0.000 2.128 31 K HA 0.045 4.366 4.320 0.001 0.000 0.202 31 K C 1.942 178.589 176.600 0.077 0.000 1.050 31 K CA 0.920 57.228 56.287 0.036 0.000 0.966 31 K CB -0.215 32.288 32.500 0.004 0.000 0.759 31 K HN 0.491 nan 8.250 nan 0.000 0.454 32 E N -0.261 120.010 120.200 0.117 0.000 2.409 32 E HA -0.101 4.249 4.350 0.001 0.000 0.198 32 E C 0.109 176.818 176.600 0.183 0.000 1.024 32 E CA 0.270 56.765 56.400 0.158 0.000 0.861 32 E CB 0.111 29.933 29.700 0.203 0.000 0.788 32 E HN 0.028 nan 8.360 nan 0.000 0.521 33 c N 1.701 120.429 118.600 0.212 0.000 2.620 33 c HA 0.319 4.889 4.570 0.001 0.000 0.356 33 c C -2.666 171.478 174.090 0.090 0.000 1.082 33 c CA -1.929 54.463 56.329 0.105 0.000 1.293 33 c CB 0.853 43.355 42.510 -0.013 0.000 1.836 33 c HN 0.043 nan 8.230 nan 0.000 0.453 34 P HA 0.558 nan 4.420 nan 0.000 0.281 34 P C -1.110 176.121 177.300 -0.116 0.000 1.252 34 P CA 0.092 63.197 63.100 0.008 0.000 0.778 34 P CB 0.998 32.701 31.700 0.006 0.000 0.895 35 L N 1.808 122.952 121.223 -0.130 0.000 2.600 35 L HA 0.622 4.962 4.340 0.001 0.000 0.257 35 L C 0.103 176.781 176.870 -0.321 0.000 1.048 35 L CA -0.696 53.801 54.840 -0.572 0.000 0.869 35 L CB 2.502 44.095 42.059 -0.776 0.000 1.482 35 L HN 0.346 nan 8.230 nan 0.000 0.408 36 T N -3.714 110.587 114.554 -0.421 0.000 2.907 36 T HA 0.432 4.782 4.350 0.001 0.000 0.292 36 T C -2.362 172.354 174.700 0.027 0.000 1.043 36 T CA -1.972 60.134 62.100 0.009 0.000 1.003 36 T CB 2.070 71.016 68.868 0.130 0.000 1.084 36 T HN 0.344 nan 8.240 nan 0.000 0.483 37 P HA -0.161 nan 4.420 nan 0.000 0.220 37 P C 1.167 178.592 177.300 0.208 0.000 1.144 37 P CA 1.096 64.161 63.100 -0.058 0.000 0.800 37 P CB 0.121 31.410 31.700 -0.684 0.000 0.772 38 E N -0.561 119.816 120.200 0.296 0.000 2.209 38 E HA -0.206 4.144 4.350 0.001 0.000 0.196 38 E C 1.956 178.733 176.600 0.294 0.000 0.993 38 E CA 1.011 57.644 56.400 0.389 0.000 0.819 38 E CB -1.015 28.870 29.700 0.307 0.000 0.745 38 E HN 0.608 nan 8.360 nan 0.000 0.477 39 H N -0.635 118.397 119.070 -0.064 0.000 2.428 39 H HA 0.023 4.579 4.556 0.001 0.000 0.296 39 H C 0.511 175.742 175.328 -0.161 0.000 1.062 39 H CA 0.345 56.255 56.048 -0.231 0.000 1.350 39 H CB 0.010 29.336 29.762 -0.725 0.000 1.403 39 H HN 0.063 nan 8.280 nan 0.000 0.533 40 F N 0.980 121.050 119.950 0.200 0.000 2.370 40 F HA 0.144 4.672 4.527 0.001 0.000 0.324 40 F C 1.186 177.135 175.800 0.250 0.000 1.116 40 F CA -0.695 57.426 58.000 0.202 0.000 1.123 40 F CB 0.776 39.893 39.000 0.195 0.000 1.238 40 F HN -0.178 nan 8.300 nan 0.000 0.536 41 S N 2.663 118.565 115.700 0.336 0.000 2.569 41 S HA 0.094 4.564 4.470 0.001 0.000 0.274 41 S C -2.283 172.465 174.600 0.247 0.000 1.353 41 S CA -0.868 57.432 58.200 0.168 0.000 1.023 41 S CB -0.192 62.971 63.200 -0.060 0.000 0.876 41 S HN 0.295 nan 8.310 nan 0.000 0.540 42 P HA 0.286 nan 4.420 nan 0.000 0.272 42 P C 0.935 178.282 177.300 0.078 0.000 1.223 42 P CA 0.429 63.534 63.100 0.008 0.000 0.784 42 P CB 0.253 31.909 31.700 -0.074 0.000 0.923 43 G N 2.320 111.155 108.800 0.058 0.000 2.652 43 G HA2 -0.329 3.631 3.960 0.001 0.000 0.278 43 G HA3 -0.329 3.631 3.960 0.001 0.000 0.278 43 G C 1.046 176.079 174.900 0.221 0.000 1.263 43 G CA 0.617 45.781 45.100 0.107 0.000 0.966 43 G HN 0.503 nan 8.290 nan 0.000 0.544 44 K N -0.314 120.212 120.400 0.210 0.000 1.970 44 K HA -0.132 4.188 4.320 0.001 0.000 0.225 44 K C 2.048 178.829 176.600 0.302 0.000 1.045 44 K CA 2.065 58.499 56.287 0.246 0.000 1.002 44 K CB -0.649 31.999 32.500 0.247 0.000 0.743 44 K HN 0.610 nan 8.250 nan 0.000 0.445 45 H N -0.340 118.856 119.070 0.209 0.000 2.400 45 H HA -0.197 4.360 4.556 0.001 0.000 0.295 45 H C 1.811 177.214 175.328 0.125 0.000 1.118 45 H CA 1.934 58.086 56.048 0.172 0.000 1.256 45 H CB -0.490 29.448 29.762 0.294 0.000 1.365 45 H HN 0.249 nan 8.280 nan 0.000 0.502 46 F N 1.467 121.564 119.950 0.244 0.000 2.051 46 F HA -0.222 4.306 4.527 0.001 0.000 0.296 46 F C 2.019 177.916 175.800 0.163 0.000 1.122 46 F CA 1.479 59.600 58.000 0.203 0.000 1.201 46 F CB -0.193 38.904 39.000 0.161 0.000 0.978 46 F HN 0.080 nan 8.300 nan 0.000 0.472 47 N N 0.794 119.694 118.700 0.333 0.000 2.223 47 N HA -0.154 4.587 4.740 0.001 0.000 0.185 47 N C 1.984 177.555 175.510 0.102 0.000 1.016 47 N CA 1.287 54.475 53.050 0.231 0.000 0.863 47 N CB -0.415 38.206 38.487 0.223 0.000 0.983 47 N HN 0.306 nan 8.380 nan 0.000 0.429 48 I N -0.097 120.493 120.570 0.033 0.000 2.361 48 I HA -0.257 3.913 4.170 0.001 0.000 0.251 48 I C 1.930 177.940 176.117 -0.180 0.000 1.133 48 I CA 1.171 62.417 61.300 -0.090 0.000 1.413 48 I CB -0.778 37.128 38.000 -0.156 0.000 1.073 48 I HN 0.133 nan 8.210 nan 0.000 0.424 49 Y N 0.103 120.191 120.300 -0.352 0.000 2.343 49 Y HA -0.143 4.408 4.550 0.001 0.000 0.294 49 Y C 2.515 178.266 175.900 -0.249 0.000 1.122 49 Y CA 0.692 58.541 58.100 -0.418 0.000 1.173 49 Y CB -0.299 37.726 38.460 -0.724 0.000 1.077 49 Y HN 0.003 nan 8.280 nan 0.000 0.542 50 F N 0.999 120.824 119.950 -0.208 0.000 2.091 50 F HA -0.276 4.251 4.527 0.001 0.000 0.299 50 F C 2.514 178.207 175.800 -0.178 0.000 1.103 50 F CA 2.504 60.380 58.000 -0.205 0.000 1.228 50 F CB -0.789 38.070 39.000 -0.236 0.000 0.984 50 F HN 0.134 nan 8.300 nan 0.000 0.477 51 T N -1.970 112.502 114.554 -0.136 0.000 2.985 51 T HA -0.171 4.180 4.350 0.001 0.000 0.266 51 T C 1.998 176.521 174.700 -0.294 0.000 1.076 51 T CA 1.185 63.158 62.100 -0.212 0.000 1.135 51 T CB -0.556 68.289 68.868 -0.039 0.000 0.890 51 T HN 0.484 nan 8.240 nan 0.000 0.480 52 M N 0.571 119.961 119.600 -0.350 0.000 2.200 52 M HA 0.003 4.483 4.480 0.001 0.000 0.265 52 M C 2.633 178.627 176.300 -0.511 0.000 1.066 52 M CA 1.442 56.484 55.300 -0.430 0.000 1.127 52 M CB -0.180 32.112 32.600 -0.513 0.000 1.379 52 M HN 0.307 nan 8.290 nan 0.000 0.420 53 Q N -0.309 119.107 119.800 -0.639 0.000 2.137 53 Q HA -0.217 4.123 4.340 0.001 0.000 0.198 53 Q C 1.532 177.308 176.000 -0.373 0.000 0.960 53 Q CA 1.816 57.293 55.803 -0.542 0.000 0.847 53 Q CB -0.056 28.385 28.738 -0.495 0.000 0.915 53 Q HN 0.522 nan 8.270 nan 0.000 0.448 54 D N 0.458 120.602 120.400 -0.427 0.000 2.104 54 D HA -0.175 4.465 4.640 0.001 0.000 0.194 54 D C 1.799 177.950 176.300 -0.249 0.000 0.994 54 D CA 1.130 54.911 54.000 -0.365 0.000 0.830 54 D CB -0.225 40.291 40.800 -0.472 0.000 0.959 54 D HN 0.326 nan 8.370 nan 0.000 0.452 55 L N -0.172 120.906 121.223 -0.242 0.000 2.450 55 L HA -0.091 4.249 4.340 0.001 0.000 0.224 55 L C 1.777 178.550 176.870 -0.163 0.000 1.149 55 L CA 0.882 55.614 54.840 -0.180 0.000 0.816 55 L CB -0.252 41.702 42.059 -0.175 0.000 0.932 55 L HN 0.088 nan 8.230 nan 0.000 0.449 56 D N 0.011 120.300 120.400 -0.186 0.000 2.259 56 D HA -0.076 4.565 4.640 0.001 0.000 0.216 56 D C 2.263 178.492 176.300 -0.118 0.000 0.961 56 D CA 0.815 54.724 54.000 -0.151 0.000 0.878 56 D CB 0.249 40.947 40.800 -0.170 0.000 1.009 56 D HN 0.041 nan 8.370 nan 0.000 0.490 57 R N 0.091 120.515 120.500 -0.127 0.000 2.148 57 R HA 0.056 4.396 4.340 0.001 0.000 0.227 57 R C 1.711 177.963 176.300 -0.081 0.000 1.103 57 R CA 0.821 56.864 56.100 -0.095 0.000 0.983 57 R CB 0.108 30.347 30.300 -0.101 0.000 0.874 57 R HN 0.121 nan 8.270 nan 0.000 0.451 58 K N -0.114 120.230 120.400 -0.093 0.000 2.487 58 K HA 0.081 4.402 4.320 0.001 0.000 0.192 58 K C 0.405 176.966 176.600 -0.064 0.000 1.027 58 K CA 0.486 56.728 56.287 -0.074 0.000 1.054 58 K CB 0.704 33.157 32.500 -0.080 0.000 0.824 58 K HN 0.294 nan 8.250 nan 0.000 0.510 59 G N 2.407 111.166 108.800 -0.069 0.000 2.368 59 G HA2 -0.264 3.696 3.960 0.001 0.000 0.290 59 G HA3 -0.264 3.696 3.960 0.001 0.000 0.290 59 G C -0.424 174.440 174.900 -0.060 0.000 1.098 59 G CA 0.169 45.233 45.100 -0.060 0.000 1.073 59 G HN 0.365 nan 8.290 nan 0.000 0.511 60 Q N -1.003 118.752 119.800 -0.074 0.000 3.177 60 Q HA 0.778 5.118 4.340 0.001 0.000 0.339 60 Q C 0.346 176.295 176.000 -0.085 0.000 0.912 60 Q CA -0.388 55.372 55.803 -0.072 0.000 0.818 60 Q CB 1.157 29.852 28.738 -0.071 0.000 1.448 60 Q HN 0.762 nan 8.270 nan 0.000 0.489 61 S N -0.723 114.926 115.700 -0.084 0.000 2.690 61 S HA 0.703 5.174 4.470 0.001 0.000 0.291 61 S C -0.580 173.943 174.600 -0.128 0.000 1.138 61 S CA -0.634 57.506 58.200 -0.099 0.000 1.013 61 S CB 1.350 64.503 63.200 -0.079 0.000 1.053 61 S HN 0.287 nan 8.310 nan 0.000 0.539 62 V N 3.182 122.998 119.914 -0.162 0.000 2.305 62 V HA 0.479 4.600 4.120 0.001 0.000 0.275 62 V C -0.995 174.937 176.094 -0.269 0.000 1.020 62 V CA -0.529 61.643 62.300 -0.213 0.000 0.811 62 V CB 0.198 31.872 31.823 -0.248 0.000 1.031 62 V HN 1.043 nan 8.190 nan 0.000 0.439 63 D N 2.863 123.109 120.400 -0.256 0.000 2.579 63 D HA 0.343 4.983 4.640 0.001 0.000 0.257 63 D C 0.760 176.883 176.300 -0.294 0.000 1.176 63 D CA -0.773 52.993 54.000 -0.390 0.000 0.914 63 D CB 1.374 42.057 40.800 -0.195 0.000 1.431 63 D HN 0.096 nan 8.370 nan 0.000 0.454 64 F N 0.468 120.350 119.950 -0.115 0.000 2.043 64 F HA -0.224 4.304 4.527 0.001 0.000 0.297 64 F C 2.607 178.431 175.800 0.039 0.000 1.118 64 F CA 1.859 59.769 58.000 -0.151 0.000 1.202 64 F CB -2.017 36.841 39.000 -0.237 0.000 0.965 64 F HN 0.308 nan 8.300 nan 0.000 0.482 65 T N -0.770 114.030 114.554 0.409 0.000 2.624 65 T HA -0.308 4.042 4.350 0.001 0.000 0.268 65 T C 2.198 176.986 174.700 0.146 0.000 1.041 65 T CA 2.079 64.342 62.100 0.272 0.000 1.159 65 T CB -0.834 68.150 68.868 0.194 0.000 0.863 65 T HN 0.369 nan 8.240 nan 0.000 0.434 66 S N 0.197 115.939 115.700 0.070 0.000 2.387 66 S HA 0.021 4.492 4.470 0.001 0.000 0.226 66 S C 2.061 176.659 174.600 -0.003 0.000 1.026 66 S CA 0.597 58.804 58.200 0.012 0.000 0.972 66 S CB -0.481 62.699 63.200 -0.034 0.000 0.814 66 S HN 0.458 nan 8.310 nan 0.000 0.477 67 I N 1.586 122.142 120.570 -0.022 0.000 2.142 67 I HA -0.128 4.043 4.170 0.001 0.000 0.240 67 I C 2.743 178.874 176.117 0.024 0.000 1.078 67 I CA 1.247 62.523 61.300 -0.041 0.000 1.343 67 I CB -0.508 37.430 38.000 -0.103 0.000 1.046 67 I HN 0.355 nan 8.210 nan 0.000 0.405 68 A N 0.463 123.342 122.820 0.097 0.000 2.121 68 A HA 0.020 4.340 4.320 0.001 0.000 0.218 68 A C 2.394 180.047 177.584 0.114 0.000 1.154 68 A CA 1.487 53.622 52.037 0.164 0.000 0.679 68 A CB -0.542 18.681 19.000 0.373 0.000 0.795 68 A HN 0.451 nan 8.150 nan 0.000 0.458 69 A N -0.208 122.662 122.820 0.083 0.000 1.975 69 A HA 0.098 4.419 4.320 0.001 0.000 0.215 69 A C 2.082 179.684 177.584 0.030 0.000 1.170 69 A CA 1.476 53.544 52.037 0.051 0.000 0.656 69 A CB -0.291 18.733 19.000 0.040 0.000 0.821 69 A HN 0.470 nan 8.150 nan 0.000 0.449 70 R N 0.850 121.361 120.500 0.019 0.000 2.078 70 R HA -0.069 4.271 4.340 0.001 0.000 0.224 70 R C 0.782 177.096 176.300 0.023 0.000 1.149 70 R CA 2.222 58.325 56.100 0.005 0.000 0.916 70 R CB -1.096 29.192 30.300 -0.020 0.000 0.821 70 R HN 0.441 nan 8.270 nan 0.000 0.434 71 V N -0.148 119.786 119.914 0.034 0.000 2.153 71 V HA 0.428 4.548 4.120 0.001 0.000 0.250 71 V C 1.172 177.300 176.094 0.056 0.000 1.334 71 V CA -0.037 62.293 62.300 0.050 0.000 1.249 71 V CB -0.063 31.799 31.823 0.064 0.000 1.371 71 V HN 0.454 nan 8.190 nan 0.000 0.498 72 G N 2.558 111.386 108.800 0.047 0.000 2.402 72 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 72 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 72 G C 1.206 176.133 174.900 0.046 0.000 1.162 72 G CA 0.924 46.053 45.100 0.047 0.000 0.777 72 G HN 0.678 nan 8.290 nan 0.000 0.539 73 E N 0.180 120.405 120.200 0.041 0.000 2.140 73 E HA 0.054 4.404 4.350 0.001 0.000 0.191 73 E C 1.326 177.953 176.600 0.044 0.000 0.973 73 E CA 0.277 56.700 56.400 0.038 0.000 0.829 73 E CB 0.079 29.798 29.700 0.032 0.000 0.781 73 E HN 0.288 nan 8.360 nan 0.000 0.466 74 K N 0.960 121.390 120.400 0.051 0.000 2.684 74 K HA 0.071 4.391 4.320 0.001 0.000 0.215 74 K C 1.169 177.809 176.600 0.067 0.000 1.073 74 K CA -0.302 56.019 56.287 0.057 0.000 1.197 74 K CB 0.458 32.995 32.500 0.061 0.000 0.955 74 K HN 0.084 nan 8.250 nan 0.000 0.473 75 L N 2.317 123.583 121.223 0.071 0.000 2.093 75 L HA -0.047 4.293 4.340 0.001 0.000 0.208 75 L C -1.109 175.814 176.870 0.088 0.000 1.085 75 L CA 1.589 56.482 54.840 0.088 0.000 0.755 75 L CB -0.614 41.510 42.059 0.108 0.000 0.904 75 L HN 0.096 nan 8.230 nan 0.000 0.435 76 P HA -0.227 nan 4.420 nan 0.000 0.219 76 P C 1.081 178.416 177.300 0.057 0.000 1.146 76 P CA 1.434 64.572 63.100 0.064 0.000 0.808 76 P CB -0.156 31.573 31.700 0.048 0.000 0.779 77 Q N -1.038 118.799 119.800 0.061 0.000 2.515 77 Q HA 0.008 4.349 4.340 0.001 0.000 0.212 77 Q C 0.841 176.891 176.000 0.082 0.000 0.970 77 Q CA 0.466 56.307 55.803 0.062 0.000 0.941 77 Q CB -0.269 28.507 28.738 0.064 0.000 0.998 77 Q HN 0.257 nan 8.270 nan 0.000 0.518 78 L N -1.133 120.145 121.223 0.091 0.000 2.910 78 L HA 0.284 4.624 4.340 0.001 0.000 0.252 78 L C 0.983 177.948 176.870 0.159 0.000 1.195 78 L CA 0.433 55.342 54.840 0.115 0.000 1.003 78 L CB 0.694 42.806 42.059 0.088 0.000 1.328 78 L HN 0.195 nan 8.230 nan 0.000 0.540 79 G N -1.341 107.511 108.800 0.087 0.000 2.157 79 G HA2 -0.022 3.938 3.960 0.001 0.000 0.248 79 G HA3 -0.022 3.938 3.960 0.001 0.000 0.248 79 G C 0.792 175.753 174.900 0.103 0.000 0.979 79 G CA 0.048 45.161 45.100 0.022 0.000 0.650 79 G HN 0.935 nan 8.290 nan 0.000 0.529 80 G N -1.874 106.998 108.800 0.120 0.000 2.829 80 G HA2 0.060 4.021 3.960 0.001 0.000 0.628 80 G HA3 0.060 4.021 3.960 0.001 0.000 0.628 80 G C 0.423 175.442 174.900 0.197 0.000 1.412 80 G CA 0.131 45.321 45.100 0.150 0.000 0.864 80 G HN 1.378 nan 8.290 nan 0.000 0.544 81 F N 1.624 121.622 119.950 0.079 0.000 2.186 81 F HA 0.129 4.657 4.527 0.001 0.000 0.299 81 F C 2.627 178.476 175.800 0.083 0.000 1.090 81 F CA 2.615 60.660 58.000 0.076 0.000 1.307 81 F CB -0.292 38.735 39.000 0.044 0.000 1.019 81 F HN 0.713 nan 8.300 nan 0.000 0.489 82 G N -1.423 107.568 108.800 0.318 0.000 2.527 82 G HA2 -0.323 3.638 3.960 0.001 0.000 0.219 82 G HA3 -0.323 3.638 3.960 0.001 0.000 0.219 82 G C 1.234 176.247 174.900 0.190 0.000 1.117 82 G CA 0.907 46.144 45.100 0.229 0.000 0.759 82 G HN 0.503 nan 8.290 nan 0.000 0.556 83 Y N 0.482 120.786 120.300 0.005 0.000 2.396 83 Y HA 0.292 4.843 4.550 0.001 0.000 0.292 83 Y C 2.465 178.321 175.900 -0.075 0.000 1.128 83 Y CA 0.002 58.086 58.100 -0.027 0.000 1.194 83 Y CB -0.190 38.256 38.460 -0.023 0.000 1.124 83 Y HN 0.076 nan 8.280 nan 0.000 0.543 84 L N -0.037 121.063 121.223 -0.206 0.000 2.043 84 L HA -0.275 4.066 4.340 0.001 0.000 0.212 84 L C 2.431 179.197 176.870 -0.174 0.000 1.075 84 L CA 2.231 56.889 54.840 -0.303 0.000 0.752 84 L CB -1.259 40.581 42.059 -0.365 0.000 0.891 84 L HN 0.341 nan 8.230 nan 0.000 0.432 85 T N -3.464 110.995 114.554 -0.157 0.000 2.857 85 T HA -0.216 4.134 4.350 0.001 0.000 0.266 85 T C 1.670 176.344 174.700 -0.044 0.000 1.048 85 T CA 1.198 63.256 62.100 -0.069 0.000 1.139 85 T CB -0.225 68.609 68.868 -0.057 0.000 0.874 85 T HN 0.376 nan 8.240 nan 0.000 0.455 86 E N 0.793 120.956 120.200 -0.062 0.000 2.106 86 E HA -0.031 4.319 4.350 0.001 0.000 0.192 86 E C 2.123 178.656 176.600 -0.112 0.000 0.984 86 E CA 0.633 57.011 56.400 -0.036 0.000 0.806 86 E CB -0.263 29.478 29.700 0.069 0.000 0.750 86 E HN 0.540 nan 8.360 nan 0.000 0.458 87 L N 0.204 121.260 121.223 -0.278 0.000 2.027 87 L HA -0.116 4.224 4.340 0.001 0.000 0.206 87 L C 2.635 179.425 176.870 -0.134 0.000 1.074 87 L CA 1.079 55.748 54.840 -0.284 0.000 0.745 87 L CB -0.428 41.343 42.059 -0.479 0.000 0.898 87 L HN 0.192 nan 8.230 nan 0.000 0.433 88 A N -0.143 122.632 122.820 -0.075 0.000 1.972 88 A HA -0.103 4.217 4.320 0.001 0.000 0.219 88 A C 2.429 180.025 177.584 0.019 0.000 1.169 88 A CA 1.589 53.633 52.037 0.010 0.000 0.635 88 A CB -0.547 18.578 19.000 0.208 0.000 0.810 88 A HN 0.410 nan 8.150 nan 0.000 0.446 89 A N -1.152 121.673 122.820 0.008 0.000 2.016 89 A HA 0.048 4.368 4.320 0.001 0.000 0.217 89 A C 2.335 179.925 177.584 0.011 0.000 1.162 89 A CA 1.620 53.664 52.037 0.012 0.000 0.662 89 A CB -0.640 18.366 19.000 0.010 0.000 0.812 89 A HN 0.494 nan 8.150 nan 0.000 0.450 90 S N -0.469 115.231 115.700 -0.001 0.000 2.423 90 S HA -0.020 4.450 4.470 0.001 0.000 0.231 90 S C 0.688 175.298 174.600 0.016 0.000 1.014 90 S CA 0.691 58.897 58.200 0.011 0.000 0.965 90 S CB -0.397 62.805 63.200 0.004 0.000 0.785 90 S HN 0.208 nan 8.310 nan 0.000 0.495 91 V N 2.824 122.743 119.914 0.008 0.000 2.397 91 V HA 0.348 4.468 4.120 0.001 0.000 0.262 91 V C 1.320 177.434 176.094 0.033 0.000 1.047 91 V CA 0.105 62.418 62.300 0.022 0.000 1.003 91 V CB 0.167 31.997 31.823 0.013 0.000 1.037 91 V HN 0.460 nan 8.190 nan 0.000 0.480 92 A N 4.325 127.173 122.820 0.046 0.000 1.855 92 A HA 0.041 4.361 4.320 0.001 0.000 0.215 92 A C 1.286 178.896 177.584 0.045 0.000 1.191 92 A CA 1.515 53.578 52.037 0.044 0.000 0.613 92 A CB -0.001 19.029 19.000 0.050 0.000 0.829 92 A HN 0.728 nan 8.150 nan 0.000 0.442 93 S N -2.223 113.512 115.700 0.059 0.000 2.540 93 S HA 0.405 4.876 4.470 0.001 0.000 0.275 93 S C 0.230 174.876 174.600 0.076 0.000 1.123 93 S CA 0.159 58.393 58.200 0.056 0.000 0.907 93 S CB 1.466 64.700 63.200 0.055 0.000 1.081 93 S HN 0.649 nan 8.310 nan 0.000 0.476 94 T N 1.287 115.874 114.554 0.055 0.000 3.473 94 T HA 0.143 4.493 4.350 0.001 0.000 0.247 94 T C 0.967 175.736 174.700 0.115 0.000 1.010 94 T CA 0.256 62.395 62.100 0.065 0.000 0.940 94 T CB -0.616 68.238 68.868 -0.024 0.000 1.068 94 T HN 0.491 nan 8.240 nan 0.000 0.604 95 T N 1.529 116.153 114.554 0.116 0.000 3.044 95 T HA -0.002 4.348 4.350 0.001 0.000 0.255 95 T C 2.157 176.933 174.700 0.127 0.000 1.073 95 T CA 1.188 63.354 62.100 0.111 0.000 1.125 95 T CB -0.148 68.766 68.868 0.077 0.000 0.908 95 T HN 0.747 nan 8.240 nan 0.000 0.480 96 T N 0.098 114.742 114.554 0.150 0.000 3.148 96 T HA 0.107 4.457 4.350 0.001 0.000 0.253 96 T C 1.576 176.385 174.700 0.183 0.000 1.134 96 T CA -0.214 61.950 62.100 0.107 0.000 1.051 96 T CB -0.726 68.216 68.868 0.124 0.000 0.959 96 T HN 0.194 nan 8.240 nan 0.000 0.525 97 F N 3.154 123.166 119.950 0.103 0.000 2.091 97 F HA -0.087 4.440 4.527 0.001 0.000 0.299 97 F C 2.071 177.919 175.800 0.079 0.000 1.103 97 F CA 1.344 59.411 58.000 0.112 0.000 1.228 97 F CB -0.311 38.731 39.000 0.069 0.000 0.984 97 F HN 0.008 nan 8.300 nan 0.000 0.477 98 K N 0.137 120.461 120.400 -0.127 0.000 2.001 98 K HA -0.298 4.022 4.320 0.001 0.000 0.214 98 K C 2.150 178.627 176.600 -0.205 0.000 1.050 98 K CA 2.014 58.161 56.287 -0.234 0.000 0.934 98 K CB -1.028 31.428 32.500 -0.072 0.000 0.718 98 K HN 0.497 nan 8.250 nan 0.000 0.443 99 Q N 0.137 119.845 119.800 -0.153 0.000 2.181 99 Q HA -0.205 4.135 4.340 0.001 0.000 0.205 99 Q C 1.911 177.782 176.000 -0.215 0.000 0.980 99 Q CA 1.428 57.115 55.803 -0.193 0.000 0.862 99 Q CB 0.057 28.647 28.738 -0.246 0.000 0.905 99 Q HN 0.432 nan 8.270 nan 0.000 0.429 100 H N -1.240 117.785 119.070 -0.074 0.000 2.415 100 H HA -0.031 4.526 4.556 0.001 0.000 0.297 100 H C 2.088 177.340 175.328 -0.127 0.000 1.048 100 H CA 0.876 56.890 56.048 -0.058 0.000 1.365 100 H CB -0.408 29.364 29.762 0.016 0.000 1.421 100 H HN 0.341 nan 8.280 nan 0.000 0.533 101 c N 1.157 119.656 118.600 -0.168 0.000 2.449 101 c HA -0.051 4.519 4.570 0.001 0.000 0.283 101 c C 2.724 176.711 174.090 -0.171 0.000 1.453 101 c CA 0.871 57.031 56.329 -0.282 0.000 1.779 101 c CB -0.811 41.296 42.510 -0.672 0.000 1.779 101 c HN 0.556 nan 8.230 nan 0.000 0.546 102 Q N -0.712 119.018 119.800 -0.116 0.000 2.165 102 Q HA -0.082 4.259 4.340 0.001 0.000 0.197 102 Q C 2.059 178.067 176.000 0.014 0.000 0.952 102 Q CA 1.507 57.280 55.803 -0.050 0.000 0.848 102 Q CB -0.062 28.645 28.738 -0.052 0.000 0.931 102 Q HN 0.570 nan 8.270 nan 0.000 0.470 103 T N 0.391 114.958 114.554 0.022 0.000 2.833 103 T HA -0.094 4.256 4.350 0.001 0.000 0.269 103 T C 1.745 176.488 174.700 0.071 0.000 1.054 103 T CA 1.260 63.405 62.100 0.075 0.000 1.135 103 T CB -0.046 68.862 68.868 0.066 0.000 0.869 103 T HN 0.083 nan 8.240 nan 0.000 0.466 104 V N 0.888 120.803 119.914 0.002 0.000 2.548 104 V HA -0.085 4.036 4.120 0.001 0.000 0.249 104 V C 2.614 178.744 176.094 0.061 0.000 1.055 104 V CA 1.615 63.883 62.300 -0.053 0.000 1.065 104 V CB -0.419 31.279 31.823 -0.209 0.000 0.681 104 V HN 0.461 nan 8.190 nan 0.000 0.462 105 S N -0.537 115.212 115.700 0.080 0.000 2.377 105 S HA -0.152 4.318 4.470 0.001 0.000 0.223 105 S C 1.931 176.665 174.600 0.223 0.000 1.030 105 S CA 1.367 59.677 58.200 0.183 0.000 0.970 105 S CB -0.103 63.153 63.200 0.093 0.000 0.830 105 S HN 0.685 nan 8.310 nan 0.000 0.473 106 E N -0.432 119.870 120.200 0.170 0.000 2.058 106 E HA -0.171 4.179 4.350 0.001 0.000 0.194 106 E C 1.695 178.377 176.600 0.136 0.000 0.997 106 E CA 1.562 58.045 56.400 0.139 0.000 0.801 106 E CB -0.281 29.501 29.700 0.137 0.000 0.746 106 E HN 0.607 nan 8.360 nan 0.000 0.450 107 Y N -0.679 119.646 120.300 0.040 0.000 2.403 107 Y HA -0.177 4.374 4.550 0.001 0.000 0.291 107 Y C 1.874 177.792 175.900 0.031 0.000 1.143 107 Y CA 0.893 59.008 58.100 0.024 0.000 1.257 107 Y CB -0.153 38.322 38.460 0.024 0.000 0.984 107 Y HN 0.121 nan 8.280 nan 0.000 0.550 108 F N 0.583 120.555 119.950 0.037 0.000 2.187 108 F HA -0.152 4.376 4.527 0.001 0.000 0.295 108 F C 2.056 177.788 175.800 -0.112 0.000 1.091 108 F CA 1.398 59.337 58.000 -0.101 0.000 1.308 108 F CB -0.464 38.381 39.000 -0.258 0.000 1.030 108 F HN -0.011 nan 8.300 nan 0.000 0.487 109 Q N 0.524 120.202 119.800 -0.203 0.000 2.050 109 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 109 Q C 2.246 178.087 176.000 -0.266 0.000 0.980 109 Q CA 2.019 57.652 55.803 -0.283 0.000 0.840 109 Q CB -0.444 28.238 28.738 -0.093 0.000 0.898 109 Q HN 0.434 nan 8.270 nan 0.000 0.424 110 K N 1.231 121.515 120.400 -0.194 0.000 2.059 110 K HA -0.246 4.075 4.320 0.001 0.000 0.212 110 K C 2.060 178.542 176.600 -0.197 0.000 1.050 110 K CA 1.672 57.837 56.287 -0.203 0.000 0.927 110 K CB 0.018 32.349 32.500 -0.281 0.000 0.714 110 K HN 0.074 nan 8.250 nan 0.000 0.447 111 R N 0.213 120.593 120.500 -0.201 0.000 2.081 111 R HA -0.109 4.232 4.340 0.001 0.000 0.235 111 R C 2.462 178.630 176.300 -0.220 0.000 1.131 111 R CA 1.754 57.750 56.100 -0.172 0.000 0.960 111 R CB -0.170 30.056 30.300 -0.123 0.000 0.856 111 R HN 0.170 nan 8.270 nan 0.000 0.436 112 K N 0.378 120.565 120.400 -0.355 0.000 2.228 112 K HA 0.034 4.354 4.320 0.001 0.000 0.202 112 K C 2.012 178.485 176.600 -0.211 0.000 1.051 112 K CA 0.816 56.913 56.287 -0.317 0.000 0.960 112 K CB 0.068 32.278 32.500 -0.485 0.000 0.743 112 K HN 0.146 nan 8.250 nan 0.000 0.458 113 A N 1.258 123.956 122.820 -0.203 0.000 1.940 113 A HA -0.158 4.163 4.320 0.001 0.000 0.219 113 A C 1.976 179.494 177.584 -0.111 0.000 1.176 113 A CA 1.417 53.370 52.037 -0.141 0.000 0.631 113 A CB -0.526 18.395 19.000 -0.132 0.000 0.814 113 A HN 0.316 nan 8.150 nan 0.000 0.446 114 I N -1.222 119.279 120.570 -0.114 0.000 2.286 114 I HA -0.149 4.021 4.170 0.001 0.000 0.245 114 I C 2.707 178.777 176.117 -0.078 0.000 1.104 114 I CA 1.367 62.614 61.300 -0.087 0.000 1.397 114 I CB -0.305 37.645 38.000 -0.083 0.000 1.072 114 I HN 0.372 nan 8.210 nan 0.000 0.417 115 S N 0.679 116.324 115.700 -0.091 0.000 2.442 115 S HA -0.129 4.342 4.470 0.001 0.000 0.236 115 S C 1.815 176.376 174.600 -0.065 0.000 1.007 115 S CA 1.078 59.233 58.200 -0.075 0.000 0.965 115 S CB -0.169 62.980 63.200 -0.085 0.000 0.773 115 S HN 0.338 nan 8.310 nan 0.000 0.504 116 I N 0.499 121.025 120.570 -0.074 0.000 3.783 116 I HA 0.416 4.586 4.170 0.001 0.000 0.310 116 I C 1.798 177.885 176.117 -0.050 0.000 1.274 116 I CA 0.356 61.621 61.300 -0.059 0.000 1.294 116 I CB -0.153 37.807 38.000 -0.066 0.000 1.051 116 I HN 0.251 nan 8.210 nan 0.000 0.435 117 A N 0.332 123.120 122.820 -0.054 0.000 1.871 117 A HA -0.120 4.200 4.320 0.001 0.000 0.211 117 A C 2.076 179.637 177.584 -0.037 0.000 1.207 117 A CA 1.015 53.025 52.037 -0.045 0.000 0.620 117 A CB -0.655 18.316 19.000 -0.050 0.000 0.860 117 A HN 0.563 nan 8.150 nan 0.000 0.450 118 Q N -0.665 119.112 119.800 -0.039 0.000 2.500 118 Q HA -0.152 4.188 4.340 0.001 0.000 0.213 118 Q C 1.657 177.640 176.000 -0.029 0.000 0.974 118 Q CA 1.453 57.237 55.803 -0.032 0.000 0.918 118 Q CB -0.204 28.514 28.738 -0.032 0.000 0.980 118 Q HN 0.613 nan 8.270 nan 0.000 0.505 119 Q N 1.411 121.192 119.800 -0.031 0.000 2.096 119 Q HA -0.014 4.327 4.340 0.001 0.000 0.197 119 Q C 1.877 177.864 176.000 -0.022 0.000 0.964 119 Q CA 1.445 57.232 55.803 -0.026 0.000 0.838 119 Q CB -0.040 28.680 28.738 -0.029 0.000 0.906 119 Q HN 0.571 nan 8.270 nan 0.000 0.444 120 I N 0.052 120.608 120.570 -0.023 0.000 2.127 120 I HA -0.304 3.867 4.170 0.001 0.000 0.241 120 I C 2.080 178.187 176.117 -0.017 0.000 1.075 120 I CA 1.228 62.516 61.300 -0.020 0.000 1.334 120 I CB -0.569 37.419 38.000 -0.021 0.000 1.040 120 I HN 0.216 nan 8.210 nan 0.000 0.405 121 I N 0.881 121.439 120.570 -0.019 0.000 2.091 121 I HA -0.316 3.854 4.170 0.001 0.000 0.239 121 I C 2.551 178.660 176.117 -0.015 0.000 1.061 121 I CA 1.821 63.111 61.300 -0.017 0.000 1.317 121 I CB -0.599 37.390 38.000 -0.018 0.000 1.031 121 I HN 0.273 nan 8.210 nan 0.000 0.401 122 E N 0.560 120.751 120.200 -0.015 0.000 2.150 122 E HA -0.175 4.175 4.350 0.001 0.000 0.193 122 E C 1.983 178.576 176.600 -0.011 0.000 0.985 122 E CA 0.807 57.199 56.400 -0.013 0.000 0.814 122 E CB -0.125 29.567 29.700 -0.014 0.000 0.752 122 E HN 0.456 nan 8.360 nan 0.000 0.466 123 N N 0.537 119.230 118.700 -0.012 0.000 2.080 123 N HA -0.124 4.616 4.740 0.001 0.000 0.189 123 N C 2.050 177.555 175.510 -0.009 0.000 1.036 123 N CA 0.887 53.931 53.050 -0.010 0.000 0.846 123 N CB -0.220 38.260 38.487 -0.011 0.000 1.015 123 N HN -0.010 nan 8.380 nan 0.000 0.423 124 V N 1.505 121.413 119.914 -0.010 0.000 2.231 124 V HA -0.246 3.874 4.120 0.001 0.000 0.250 124 V C 0.755 176.844 176.094 -0.008 0.000 1.058 124 V CA 1.965 64.259 62.300 -0.009 0.000 1.022 124 V CB -0.599 31.218 31.823 -0.010 0.000 0.640 124 V HN 0.563 nan 8.190 nan 0.000 0.445 133 K N 6.159 126.557 120.400 -0.003 0.000 2.401 133 K HA 0.637 4.957 4.320 0.001 0.000 0.278 133 K C -1.124 175.473 176.600 -0.005 0.000 1.018 133 K CA -0.587 55.697 56.287 -0.004 0.000 0.981 133 K CB 0.104 32.602 32.500 -0.004 0.000 0.933 133 K HN 0.916 nan 8.250 nan 0.000 0.477 134 P HA 0.044 nan 4.420 nan 0.000 0.258 134 P C 0.449 177.746 177.300 -0.006 0.000 1.319 134 P CA 0.304 63.400 63.100 -0.006 0.000 0.785 134 P CB -0.206 31.490 31.700 -0.007 0.000 1.252 135 I N 0.723 121.289 120.570 -0.005 0.000 2.206 135 I HA -0.228 3.943 4.170 0.001 0.000 0.239 135 I C 2.713 178.827 176.117 -0.005 0.000 1.078 135 I CA 1.238 62.535 61.300 -0.005 0.000 1.367 135 I CB -0.856 37.142 38.000 -0.004 0.000 1.078 135 I HN 0.042 nan 8.210 nan 0.000 0.413 136 Q N 1.003 120.800 119.800 -0.004 0.000 2.368 136 Q HA -0.193 4.148 4.340 0.001 0.000 0.210 136 Q C 1.499 177.496 176.000 -0.005 0.000 0.982 136 Q CA 1.147 56.948 55.803 -0.004 0.000 0.884 136 Q CB -0.203 28.533 28.738 -0.003 0.000 0.933 136 Q HN 0.464 nan 8.270 nan 0.000 0.460 137 E N 1.748 121.944 120.200 -0.006 0.000 2.008 137 E HA -0.099 4.252 4.350 0.001 0.000 0.191 137 E C 2.154 178.748 176.600 -0.009 0.000 0.986 137 E CA 1.348 57.743 56.400 -0.008 0.000 0.807 137 E CB -0.668 29.027 29.700 -0.009 0.000 0.766 137 E HN 0.504 nan 8.360 nan 0.000 0.450 138 A N 1.262 124.076 122.820 -0.009 0.000 2.194 138 A HA -0.120 4.201 4.320 0.001 0.000 0.220 138 A C 2.454 180.033 177.584 -0.009 0.000 1.162 138 A CA 1.255 53.285 52.037 -0.010 0.000 0.674 138 A CB -0.447 18.548 19.000 -0.010 0.000 0.789 138 A HN 0.115 nan 8.150 nan 0.000 0.470 139 V N -1.500 118.410 119.914 -0.007 0.000 2.374 139 V HA -0.091 4.030 4.120 0.001 0.000 0.241 139 V C 2.667 178.758 176.094 -0.006 0.000 1.034 139 V CA 1.901 64.198 62.300 -0.006 0.000 1.037 139 V CB -0.472 31.349 31.823 -0.004 0.000 0.682 139 V HN 0.603 nan 8.190 nan 0.000 0.463 140 S N -0.221 115.475 115.700 -0.006 0.000 2.402 140 S HA -0.157 4.314 4.470 0.001 0.000 0.229 140 S C 1.758 176.352 174.600 -0.009 0.000 1.021 140 S CA 1.180 59.377 58.200 -0.006 0.000 0.974 140 S CB -0.240 62.957 63.200 -0.005 0.000 0.800 140 S HN 0.611 nan 8.310 nan 0.000 0.484 141 E N 0.561 120.754 120.200 -0.012 0.000 2.502 141 E HA 0.063 4.414 4.350 0.001 0.000 0.194 141 E C 1.484 178.074 176.600 -0.017 0.000 1.062 141 E CA 0.097 56.487 56.400 -0.016 0.000 0.867 141 E CB -0.050 29.639 29.700 -0.018 0.000 0.888 141 E HN 0.422 nan 8.360 nan 0.000 0.510 142 L N -0.265 120.950 121.223 -0.013 0.000 2.221 142 L HA 0.095 4.436 4.340 0.001 0.000 0.202 142 L C 2.150 179.014 176.870 -0.011 0.000 1.074 142 L CA 0.803 55.636 54.840 -0.013 0.000 0.795 142 L CB -0.124 41.929 42.059 -0.010 0.000 0.960 142 L HN -0.002 nan 8.230 nan 0.000 0.458 143 M N -0.418 119.177 119.600 -0.008 0.000 2.229 143 M HA -0.157 4.323 4.480 0.001 0.000 0.264 143 M C 1.967 178.264 176.300 -0.005 0.000 1.063 143 M CA 1.547 56.845 55.300 -0.004 0.000 1.114 143 M CB -0.126 32.474 32.600 -0.001 0.000 1.387 143 M HN 0.173 nan 8.290 nan 0.000 0.420 144 E N -0.234 119.960 120.200 -0.010 0.000 2.072 144 E HA -0.080 4.270 4.350 0.001 0.000 0.191 144 E C 1.855 178.442 176.600 -0.023 0.000 0.985 144 E CA 1.344 57.736 56.400 -0.014 0.000 0.801 144 E CB -0.238 29.451 29.700 -0.019 0.000 0.750 144 E HN 0.533 nan 8.360 nan 0.000 0.452 145 I N 0.978 121.532 120.570 -0.026 0.000 2.493 145 I HA -0.221 3.949 4.170 0.001 0.000 0.254 145 I C 1.678 177.780 176.117 -0.025 0.000 1.160 145 I CA 1.099 62.379 61.300 -0.033 0.000 1.445 145 I CB -0.214 37.767 38.000 -0.032 0.000 1.086 145 I HN 0.164 nan 8.210 nan 0.000 0.433 146 E N 0.948 121.139 120.200 -0.015 0.000 2.285 146 E HA -0.054 4.296 4.350 0.001 0.000 0.194 146 E C 2.235 178.835 176.600 -0.000 0.000 0.997 146 E CA 0.834 57.229 56.400 -0.007 0.000 0.845 146 E CB -0.005 29.693 29.700 -0.004 0.000 0.782 146 E HN 0.454 nan 8.360 nan 0.000 0.491 147 A N 1.090 123.910 122.820 0.000 0.000 2.121 147 A HA -0.069 4.252 4.320 0.001 0.000 0.218 147 A C 2.135 179.729 177.584 0.016 0.000 1.154 147 A CA 0.835 52.880 52.037 0.013 0.000 0.679 147 A CB -0.129 18.881 19.000 0.016 0.000 0.795 147 A HN 0.035 nan 8.150 nan 0.000 0.458 148 S N -0.369 115.327 115.700 -0.007 0.000 2.607 148 S HA 0.103 4.573 4.470 0.001 0.000 0.224 148 S C 1.380 175.982 174.600 0.003 0.000 0.969 148 S CA 0.485 58.675 58.200 -0.016 0.000 0.927 148 S CB -0.025 63.139 63.200 -0.060 0.000 0.772 148 S HN 0.685 nan 8.310 nan 0.000 0.533 149 G N 1.884 110.689 108.800 0.008 0.000 3.639 149 G HA2 0.216 4.177 3.960 0.001 0.000 0.279 149 G HA3 0.216 4.177 3.960 0.001 0.000 0.279 149 G C -0.163 174.751 174.900 0.025 0.000 1.312 149 G CA -0.322 44.785 45.100 0.012 0.000 1.355 149 G HN 0.244 nan 8.290 nan 0.000 0.595 150 T N 1.430 116.008 114.554 0.041 0.000 2.729 150 T HA 0.221 4.572 4.350 0.001 0.000 0.296 150 T C -0.322 174.404 174.700 0.044 0.000 0.928 150 T CA -0.140 61.989 62.100 0.050 0.000 1.045 150 T CB 1.128 70.042 68.868 0.076 0.000 0.902 150 T HN 0.185 nan 8.240 nan 0.000 0.500 151 D N 2.348 122.768 120.400 0.033 0.000 2.302 151 D HA 0.225 4.865 4.640 0.001 0.000 0.248 151 D C 0.577 176.892 176.300 0.025 0.000 1.094 151 D CA -0.362 53.653 54.000 0.026 0.000 0.897 151 D CB 1.075 41.886 40.800 0.019 0.000 1.200 151 D HN 0.379 nan 8.370 nan 0.000 0.429 152 D N -0.201 120.211 120.400 0.019 0.000 2.366 152 D HA 0.042 4.683 4.640 0.001 0.000 0.205 152 D C -0.572 175.733 176.300 0.009 0.000 1.022 152 D CA 0.347 54.354 54.000 0.011 0.000 0.868 152 D CB 0.127 40.928 40.800 0.002 0.000 0.953 152 D HN 0.497 nan 8.370 nan 0.000 0.514 153 D N 0.271 120.677 120.400 0.010 0.000 2.593 153 D HA 0.439 5.080 4.640 0.001 0.000 0.251 153 D C -0.343 175.964 176.300 0.012 0.000 1.140 153 D CA -0.783 53.222 54.000 0.010 0.000 0.855 153 D CB 1.834 42.638 40.800 0.007 0.000 1.267 153 D HN -0.138 nan 8.370 nan 0.000 0.532 154 D N 0.889 121.296 120.400 0.013 0.000 3.966 154 D HA 0.468 5.109 4.640 0.001 0.000 0.310 154 D C -0.564 175.744 176.300 0.013 0.000 1.536 154 D CA -0.950 53.057 54.000 0.013 0.000 0.980 154 D CB 0.288 41.097 40.800 0.014 0.000 1.397 154 D HN 0.513 nan 8.370 nan 0.000 0.643 155 G N -0.226 108.581 108.800 0.012 0.000 3.003 155 G HA2 0.531 4.491 3.960 0.001 0.000 0.293 155 G HA3 0.531 4.491 3.960 0.001 0.000 0.293 155 G C -0.581 174.326 174.900 0.012 0.000 1.553 155 G CA -0.313 44.794 45.100 0.011 0.000 1.078 155 G HN 0.312 nan 8.290 nan 0.000 0.550 156 S N 0.723 116.430 115.700 0.012 0.000 2.626 156 S HA 0.549 5.019 4.470 0.001 0.000 0.243 156 S C 1.679 176.286 174.600 0.011 0.000 1.116 156 S CA 0.052 58.259 58.200 0.013 0.000 1.089 156 S CB 0.409 63.618 63.200 0.015 0.000 1.180 156 S HN 0.662 nan 8.310 nan 0.000 0.523 157 I N -1.346 119.231 120.570 0.012 0.000 3.341 157 I HA 0.362 4.533 4.170 0.001 0.000 0.243 157 I C 1.181 177.305 176.117 0.012 0.000 1.094 157 I CA 0.137 61.444 61.300 0.011 0.000 1.507 157 I CB -0.473 37.534 38.000 0.011 0.000 1.441 157 I HN 0.310 nan 8.210 nan 0.000 0.465 158 D N 0.156 120.564 120.400 0.015 0.000 2.311 158 D HA 0.053 4.693 4.640 0.001 0.000 0.278 158 D C 1.055 177.367 176.300 0.020 0.000 1.189 158 D CA 0.527 54.538 54.000 0.018 0.000 1.117 158 D CB 0.544 41.357 40.800 0.021 0.000 1.168 158 D HN 0.327 nan 8.370 nan 0.000 0.509 159 E N -1.413 118.802 120.200 0.025 0.000 5.333 159 E HA -0.335 4.015 4.350 0.001 0.000 0.166 159 E C 1.294 177.912 176.600 0.029 0.000 1.305 159 E CA 2.234 58.650 56.400 0.027 0.000 2.018 159 E CB -1.492 28.223 29.700 0.025 0.000 1.888 159 E HN 0.370 nan 8.360 nan 0.000 0.334 160 A N -0.013 122.821 122.820 0.023 0.000 1.843 160 A HA -0.013 4.307 4.320 0.001 0.000 0.213 160 A C 2.042 179.639 177.584 0.021 0.000 1.202 160 A CA 1.395 53.444 52.037 0.019 0.000 0.607 160 A CB -0.590 18.416 19.000 0.010 0.000 0.847 160 A HN 0.269 nan 8.150 nan 0.000 0.445 161 L N 0.475 121.708 121.223 0.016 0.000 2.064 161 L HA -0.192 4.148 4.340 0.001 0.000 0.216 161 L C 2.501 179.402 176.870 0.051 0.000 1.077 161 L CA 2.196 57.042 54.840 0.011 0.000 0.766 161 L CB -0.936 41.130 42.059 0.011 0.000 0.890 161 L HN 0.251 nan 8.230 nan 0.000 0.435 162 V N -0.320 119.642 119.914 0.080 0.000 2.343 162 V HA -0.278 3.842 4.120 0.001 0.000 0.247 162 V C 2.500 178.684 176.094 0.151 0.000 1.051 162 V CA 2.226 64.606 62.300 0.134 0.000 1.036 162 V CB -0.647 31.224 31.823 0.080 0.000 0.654 162 V HN 0.514 nan 8.190 nan 0.000 0.451 163 T N -0.952 113.655 114.554 0.089 0.000 3.043 163 T HA -0.044 4.306 4.350 0.001 0.000 0.263 163 T C 1.880 176.622 174.700 0.070 0.000 1.094 163 T CA 0.797 62.944 62.100 0.079 0.000 1.127 163 T CB 0.126 69.022 68.868 0.047 0.000 0.905 163 T HN 0.250 nan 8.240 nan 0.000 0.490 164 V N 0.863 120.799 119.914 0.038 0.000 2.546 164 V HA -0.208 3.912 4.120 0.001 0.000 0.254 164 V C 1.856 177.931 176.094 -0.033 0.000 1.076 164 V CA 1.477 63.765 62.300 -0.019 0.000 1.087 164 V CB -0.760 31.023 31.823 -0.066 0.000 0.674 164 V HN 0.436 nan 8.190 nan 0.000 0.470 165 Y N 0.091 120.383 120.300 -0.013 0.000 2.661 165 Y HA 0.002 4.552 4.550 0.001 0.000 0.209 165 Y C 1.565 177.455 175.900 -0.016 0.000 0.920 165 Y CA 0.885 58.977 58.100 -0.014 0.000 0.924 165 Y CB -0.323 38.130 38.460 -0.011 0.000 1.026 165 Y HN 0.161 nan 8.280 nan 0.000 0.523 166 E N -0.394 119.953 120.200 0.246 0.000 9.193 166 E HA -0.322 4.028 4.350 0.001 0.000 0.365 166 E C 1.333 177.989 176.600 0.093 0.000 1.429 166 E CA 0.954 57.419 56.400 0.109 0.000 2.483 166 E CB -0.665 29.074 29.700 0.065 0.000 1.074 166 E HN 0.697 nan 8.360 nan 0.000 0.411 167 E N 0.979 121.206 120.200 0.046 0.000 2.147 167 E HA -0.264 4.087 4.350 0.001 0.000 0.199 167 E C 2.046 178.657 176.600 0.019 0.000 1.005 167 E CA 2.375 58.793 56.400 0.029 0.000 0.810 167 E CB -0.388 29.320 29.700 0.014 0.000 0.736 167 E HN 0.515 nan 8.360 nan 0.000 0.460 168 I N 0.520 121.093 120.570 0.005 0.000 2.110 168 I HA -0.358 3.813 4.170 0.001 0.000 0.226 168 I C 2.763 178.860 176.117 -0.032 0.000 1.001 168 I CA 2.324 63.605 61.300 -0.030 0.000 1.309 168 I CB -1.195 36.780 38.000 -0.042 0.000 1.022 168 I HN 0.078 nan 8.210 nan 0.000 0.384 169 E N 1.853 122.038 120.200 -0.024 0.000 2.086 169 E HA -0.238 4.113 4.350 0.001 0.000 0.200 169 E C 1.887 178.492 176.600 0.009 0.000 1.012 169 E CA 2.495 58.877 56.400 -0.030 0.000 0.812 169 E CB -0.404 29.259 29.700 -0.063 0.000 0.743 169 E HN 0.743 nan 8.360 nan 0.000 0.453 170 S N 0.774 116.508 115.700 0.057 0.000 2.563 170 S HA 0.057 4.528 4.470 0.001 0.000 0.225 170 S C 1.010 175.625 174.600 0.025 0.000 1.146 170 S CA 1.228 59.467 58.200 0.065 0.000 1.500 170 S CB -0.470 62.771 63.200 0.069 0.000 1.099 170 S HN 0.632 nan 8.310 nan 0.000 0.393 171 A N 0.840 123.669 122.820 0.015 0.000 2.430 171 A HA 0.726 5.046 4.320 0.001 0.000 0.300 171 A C -1.470 176.111 177.584 -0.005 0.000 1.124 171 A CA -0.453 51.587 52.037 0.005 0.000 0.766 171 A CB 1.263 20.268 19.000 0.009 0.000 1.328 171 A HN 0.706 nan 8.150 nan 0.000 0.424 172 D N -1.480 118.918 120.400 -0.004 0.000 3.088 172 D HA 0.459 5.099 4.640 0.001 0.000 0.275 172 D C -0.604 175.704 176.300 0.013 0.000 1.045 172 D CA 0.270 54.268 54.000 -0.003 0.000 0.729 172 D CB 0.111 40.894 40.800 -0.029 0.000 1.808 172 D HN 1.526 nan 8.370 nan 0.000 0.467 173 G N -0.099 108.722 108.800 0.036 0.000 2.684 173 G HA2 0.697 4.657 3.960 0.001 0.000 0.290 173 G HA3 0.697 4.657 3.960 0.001 0.000 0.290 173 G C -0.948 174.007 174.900 0.091 0.000 1.425 173 G CA -0.358 44.781 45.100 0.064 0.000 0.822 173 G HN 0.882 nan 8.290 nan 0.000 0.482 174 N N -1.842 116.926 118.700 0.112 0.000 6.114 174 N HA -0.211 4.530 4.740 0.001 0.000 0.393 174 N C -0.656 174.946 175.510 0.154 0.000 0.998 174 N CA 0.489 53.598 53.050 0.097 0.000 2.178 174 N CB -0.368 38.149 38.487 0.051 0.000 0.678 174 N HN 0.609 nan 8.380 nan 0.000 0.598 175 I N 1.265 121.888 120.570 0.089 0.000 2.533 175 I HA 0.032 4.203 4.170 0.001 0.000 0.284 175 I C 1.950 178.121 176.117 0.090 0.000 1.109 175 I CA 0.423 61.782 61.300 0.098 0.000 1.412 175 I CB 0.419 38.415 38.000 -0.006 0.000 1.396 175 I HN 0.501 nan 8.210 nan 0.000 0.543 176 T N 3.915 118.544 114.554 0.124 0.000 2.770 176 T HA 0.073 4.423 4.350 0.001 0.000 0.258 176 T C 1.151 175.882 174.700 0.052 0.000 1.039 176 T CA 0.989 63.132 62.100 0.073 0.000 1.143 176 T CB -0.252 68.653 68.868 0.062 0.000 0.866 176 T HN 0.772 nan 8.240 nan 0.000 0.428 177 G N 0.929 109.765 108.800 0.059 0.000 2.714 177 G HA2 0.453 4.413 3.960 0.001 0.000 0.197 177 G HA3 0.453 4.413 3.960 0.001 0.000 0.197 177 G C -0.627 174.281 174.900 0.013 0.000 1.449 177 G CA -0.491 44.636 45.100 0.045 0.000 1.065 177 G HN 0.241 nan 8.290 nan 0.000 0.575 178 V N 3.322 123.245 119.914 0.015 0.000 2.408 178 V HA 0.257 4.378 4.120 0.001 0.000 0.267 178 V C -1.741 174.278 176.094 -0.125 0.000 1.047 178 V CA -1.145 61.148 62.300 -0.011 0.000 0.937 178 V CB 1.100 32.962 31.823 0.063 0.000 0.999 178 V HN 0.483 nan 8.190 nan 0.000 0.472 179 P HA 0.118 nan 4.420 nan 0.000 0.271 179 P C 0.756 177.899 177.300 -0.261 0.000 1.216 179 P CA -0.079 62.896 63.100 -0.207 0.000 0.771 179 P CB 1.232 32.846 31.700 -0.144 0.000 0.864 180 S N 2.113 117.603 115.700 -0.351 0.000 2.414 180 S HA 0.095 4.565 4.470 0.001 0.000 0.227 180 S C 1.526 175.874 174.600 -0.421 0.000 1.022 180 S CA 0.989 59.014 58.200 -0.292 0.000 0.958 180 S CB -1.116 61.986 63.200 -0.162 0.000 0.797 180 S HN 0.745 nan 8.310 nan 0.000 0.493 181 G N 0.043 108.588 108.800 -0.425 0.000 2.168 181 G HA2 -0.134 3.827 3.960 0.001 0.000 0.197 181 G HA3 -0.134 3.827 3.960 0.001 0.000 0.197 181 G C -0.273 174.216 174.900 -0.685 0.000 0.997 181 G CA -0.170 44.590 45.100 -0.567 0.000 0.658 181 G HN 0.470 nan 8.290 nan 0.000 0.513 182 F N 1.965 121.888 119.950 -0.045 0.000 2.430 182 F HA 0.442 4.969 4.527 0.001 0.000 0.362 182 F C 1.721 177.506 175.800 -0.025 0.000 1.103 182 F CA -0.233 57.767 58.000 0.001 0.000 1.045 182 F CB 1.160 40.187 39.000 0.046 0.000 1.276 182 F HN 0.115 nan 8.300 nan 0.000 0.444 183 T N -1.860 112.763 114.554 0.113 0.000 2.714 183 T HA -0.248 4.103 4.350 0.001 0.000 0.268 183 T C 1.469 176.186 174.700 0.028 0.000 1.036 183 T CA 1.754 63.875 62.100 0.036 0.000 1.148 183 T CB -0.036 68.852 68.868 0.032 0.000 0.856 183 T HN 0.409 nan 8.240 nan 0.000 0.462 184 E N 0.339 120.585 120.200 0.076 0.000 2.358 184 E HA 0.134 4.485 4.350 0.001 0.000 0.195 184 E C 1.915 178.537 176.600 0.037 0.000 1.010 184 E CA 0.256 56.683 56.400 0.046 0.000 0.856 184 E CB -0.076 29.659 29.700 0.059 0.000 0.795 184 E HN 0.464 nan 8.360 nan 0.000 0.504 185 L N 0.969 122.236 121.223 0.074 0.000 2.221 185 L HA 0.031 4.371 4.340 0.001 0.000 0.202 185 L C 1.300 178.154 176.870 -0.027 0.000 1.074 185 L CA 1.496 56.373 54.840 0.062 0.000 0.795 185 L CB -0.117 42.037 42.059 0.159 0.000 0.960 185 L HN -0.185 nan 8.230 nan 0.000 0.458 186 D N -0.174 120.177 120.400 -0.081 0.000 2.310 186 D HA -0.144 4.496 4.640 0.001 0.000 0.212 186 D C 1.739 177.830 176.300 -0.349 0.000 0.965 186 D CA 0.624 54.504 54.000 -0.199 0.000 0.879 186 D CB -0.132 40.553 40.800 -0.191 0.000 0.921 186 D HN 0.283 nan 8.370 nan 0.000 0.510 187 R N -0.239 120.098 120.500 -0.271 0.000 2.328 187 R HA 0.150 4.490 4.340 0.001 0.000 0.206 187 R C 1.223 177.365 176.300 -0.263 0.000 0.990 187 R CA 0.153 56.038 56.100 -0.359 0.000 1.085 187 R CB 0.077 30.279 30.300 -0.163 0.000 0.998 187 R HN 0.173 nan 8.270 nan 0.000 0.484 188 M N -3.050 116.450 119.600 -0.167 0.000 2.195 188 M HA 0.027 4.507 4.480 0.001 0.000 0.243 188 M C 1.713 178.136 176.300 0.205 0.000 1.313 188 M CA 0.520 55.848 55.300 0.048 0.000 1.077 188 M CB 0.987 33.646 32.600 0.098 0.000 1.664 188 M HN 0.067 nan 8.290 nan 0.000 0.584 189 T N -2.965 111.684 114.554 0.157 0.000 3.039 189 T HA 0.068 4.419 4.350 0.001 0.000 0.250 189 T C 0.345 175.232 174.700 0.311 0.000 1.052 189 T CA 0.331 62.624 62.100 0.322 0.000 1.125 189 T CB -0.212 68.728 68.868 0.121 0.000 0.908 189 T HN 0.331 nan 8.240 nan 0.000 0.473 190 Y N 1.731 122.039 120.300 0.012 0.000 3.389 190 Y HA 0.057 4.608 4.550 0.001 0.000 0.213 190 Y C 0.947 176.823 175.900 -0.039 0.000 1.272 190 Y CA 0.923 59.016 58.100 -0.013 0.000 1.444 190 Y CB -1.975 36.489 38.460 0.006 0.000 1.445 190 Y HN 0.971 nan 8.280 nan 0.000 0.583 191 G N -0.884 107.886 108.800 -0.051 0.000 3.153 191 G HA2 -0.257 3.703 3.960 0.001 0.000 0.686 191 G HA3 -0.257 3.703 3.960 0.001 0.000 0.686 191 G C -0.380 174.494 174.900 -0.043 0.000 0.995 191 G CA -0.621 44.402 45.100 -0.128 0.000 0.783 191 G HN 0.515 nan 8.290 nan 0.000 0.551 192 Y N 2.724 123.041 120.300 0.028 0.000 2.805 192 Y HA 0.028 4.578 4.550 0.001 0.000 0.331 192 Y C 1.885 177.802 175.900 0.028 0.000 1.241 192 Y CA -0.035 58.073 58.100 0.015 0.000 1.546 192 Y CB 0.452 38.903 38.460 -0.015 0.000 1.248 192 Y HN 0.462 nan 8.280 nan 0.000 0.559 193 K N 2.765 123.281 120.400 0.193 0.000 2.633 193 K HA 0.065 4.385 4.320 0.001 0.000 0.283 193 K C 1.128 177.784 176.600 0.094 0.000 1.081 193 K CA 0.109 56.469 56.287 0.121 0.000 0.923 193 K CB 0.115 32.679 32.500 0.107 0.000 1.110 193 K HN 0.696 nan 8.250 nan 0.000 0.480 194 R N 0.278 120.816 120.500 0.062 0.000 2.195 194 R HA 0.007 4.347 4.340 0.001 0.000 0.197 194 R C 1.917 178.229 176.300 0.021 0.000 0.990 194 R CA 0.513 56.635 56.100 0.037 0.000 1.048 194 R CB 0.214 30.529 30.300 0.024 0.000 0.997 194 R HN 0.415 nan 8.270 nan 0.000 0.502 195 R N -0.218 120.299 120.500 0.030 0.000 2.362 195 R HA 0.167 4.507 4.340 0.001 0.000 0.227 195 R C 0.022 176.346 176.300 0.040 0.000 0.905 195 R CA 0.065 56.176 56.100 0.018 0.000 1.067 195 R CB -0.401 29.910 30.300 0.019 0.000 1.078 195 R HN 0.002 nan 8.270 nan 0.000 0.516 196 N N 0.586 119.320 118.700 0.058 0.000 2.453 196 N HA 0.045 4.786 4.740 0.001 0.000 0.253 196 N C -1.424 174.147 175.510 0.103 0.000 1.252 196 N CA -0.116 52.975 53.050 0.070 0.000 0.917 196 N CB 0.418 38.940 38.487 0.058 0.000 1.117 196 N HN 0.086 nan 8.380 nan 0.000 0.442 197 F N 3.049 122.949 119.950 -0.083 0.000 2.552 197 F HA 0.270 4.797 4.527 0.001 0.000 0.369 197 F C -0.352 175.365 175.800 -0.139 0.000 1.112 197 F CA -0.978 56.957 58.000 -0.108 0.000 1.129 197 F CB 0.111 39.063 39.000 -0.079 0.000 1.360 197 F HN 0.134 nan 8.300 nan 0.000 0.473 198 V N 4.149 123.762 119.914 -0.501 0.000 2.834 198 V HA 0.642 4.762 4.120 0.001 0.000 0.301 198 V C -1.284 174.376 176.094 -0.723 0.000 1.066 198 V CA -0.583 61.365 62.300 -0.586 0.000 1.052 198 V CB 1.684 33.146 31.823 -0.602 0.000 1.021 198 V HN 0.691 nan 8.190 nan 0.000 0.480 199 L N 4.701 125.585 121.223 -0.565 0.000 2.372 199 L HA 0.598 4.939 4.340 0.001 0.000 0.274 199 L C -0.451 176.246 176.870 -0.288 0.000 0.988 199 L CA -0.167 54.400 54.840 -0.456 0.000 0.833 199 L CB 1.451 43.250 42.059 -0.434 0.000 1.236 199 L HN 0.715 nan 8.230 nan 0.000 0.410 200 I N 5.525 125.994 120.570 -0.169 0.000 2.316 200 I HA 0.479 4.649 4.170 0.001 0.000 0.286 200 I C 0.256 176.369 176.117 -0.007 0.000 1.107 200 I CA -0.229 61.039 61.300 -0.054 0.000 1.219 200 I CB 0.702 38.743 38.000 0.068 0.000 1.455 200 I HN 0.681 nan 8.210 nan 0.000 0.498 201 A N 4.944 127.778 122.820 0.024 0.000 2.294 201 A HA 1.000 5.321 4.320 0.001 0.000 0.330 201 A C -0.172 177.526 177.584 0.190 0.000 1.133 201 A CA -0.266 51.847 52.037 0.126 0.000 0.836 201 A CB 1.538 20.674 19.000 0.226 0.000 1.190 201 A HN 0.789 nan 8.150 nan 0.000 0.492 202 A N 0.666 123.545 122.820 0.098 0.000 2.522 202 A HA 0.594 4.914 4.320 0.001 0.000 0.294 202 A C -0.833 176.754 177.584 0.006 0.000 1.001 202 A CA -0.875 51.195 52.037 0.054 0.000 0.642 202 A CB 0.466 19.481 19.000 0.025 0.000 1.326 202 A HN 0.730 nan 8.150 nan 0.000 0.435 203 R N -0.011 120.490 120.500 0.002 0.000 2.679 203 R HA 0.441 4.782 4.340 0.001 0.000 0.269 203 R C -2.511 173.748 176.300 -0.068 0.000 1.076 203 R CA -1.570 54.526 56.100 -0.006 0.000 1.160 203 R CB -0.657 29.681 30.300 0.064 0.000 1.054 203 R HN 0.485 nan 8.270 nan 0.000 0.507 204 P HA 0.017 nan 4.420 nan 0.000 0.267 204 P C -0.508 176.630 177.300 -0.269 0.000 1.200 204 P CA 0.333 63.380 63.100 -0.088 0.000 0.772 204 P CB 0.483 32.169 31.700 -0.024 0.000 0.855 205 S N 1.072 116.635 115.700 -0.228 0.000 3.791 205 S HA -0.112 4.359 4.470 0.001 0.000 0.393 205 S C 0.500 174.813 174.600 -0.479 0.000 0.936 205 S CA 0.552 58.552 58.200 -0.332 0.000 1.234 205 S CB -1.486 61.468 63.200 -0.410 0.000 0.891 205 S HN 0.523 nan 8.310 nan 0.000 0.519 206 M N -1.153 118.248 119.600 -0.330 0.000 2.268 206 M HA 0.268 4.748 4.480 0.001 0.000 0.355 206 M C 1.420 177.495 176.300 -0.375 0.000 0.938 206 M CA 1.112 56.199 55.300 -0.355 0.000 1.025 206 M CB 0.255 32.702 32.600 -0.255 0.000 1.773 206 M HN 0.957 nan 8.290 nan 0.000 0.613 207 G N 1.818 110.454 108.800 -0.274 0.000 2.134 207 G HA2 -0.264 3.697 3.960 0.001 0.000 0.209 207 G HA3 -0.264 3.697 3.960 0.001 0.000 0.209 207 G C 0.930 175.875 174.900 0.075 0.000 0.993 207 G CA 0.772 45.772 45.100 -0.167 0.000 0.669 207 G HN 0.433 nan 8.290 nan 0.000 0.519 208 K N -0.189 120.225 120.400 0.023 0.000 2.127 208 K HA -0.161 4.160 4.320 0.001 0.000 0.208 208 K C 2.411 179.113 176.600 0.170 0.000 1.047 208 K CA 2.342 58.681 56.287 0.087 0.000 0.927 208 K CB -0.206 32.333 32.500 0.065 0.000 0.716 208 K HN 0.441 nan 8.250 nan 0.000 0.450 209 T N -0.057 114.594 114.554 0.163 0.000 2.852 209 T HA 0.054 4.404 4.350 0.001 0.000 0.256 209 T C 1.874 176.699 174.700 0.209 0.000 1.038 209 T CA 0.882 63.082 62.100 0.168 0.000 1.141 209 T CB -0.167 68.781 68.868 0.133 0.000 0.869 209 T HN 0.347 nan 8.240 nan 0.000 0.439 210 A N 1.163 124.156 122.820 0.288 0.000 1.972 210 A HA -0.002 4.318 4.320 0.001 0.000 0.219 210 A C 1.967 179.841 177.584 0.483 0.000 1.169 210 A CA 1.131 53.416 52.037 0.413 0.000 0.635 210 A CB -0.963 18.378 19.000 0.568 0.000 0.810 210 A HN 0.459 nan 8.150 nan 0.000 0.446 211 F N 0.937 121.006 119.950 0.198 0.000 2.216 211 F HA -0.024 4.504 4.527 0.001 0.000 0.300 211 F C 2.374 178.132 175.800 -0.069 0.000 1.085 211 F CA 0.890 58.728 58.000 -0.271 0.000 1.326 211 F CB -0.330 38.428 39.000 -0.402 0.000 1.027 211 F HN 0.245 nan 8.300 nan 0.000 0.497 212 A N 0.389 123.212 122.820 0.005 0.000 1.872 212 A HA -0.053 4.268 4.320 0.001 0.000 0.214 212 A C 2.209 179.769 177.584 -0.040 0.000 1.187 212 A CA 1.398 53.399 52.037 -0.059 0.000 0.614 212 A CB -1.133 17.899 19.000 0.054 0.000 0.826 212 A HN 0.414 nan 8.150 nan 0.000 0.442 213 L N -0.765 120.486 121.223 0.047 0.000 2.353 213 L HA -0.151 4.190 4.340 0.001 0.000 0.220 213 L C 2.451 179.346 176.870 0.042 0.000 1.133 213 L CA 1.365 56.239 54.840 0.057 0.000 0.798 213 L CB -0.249 41.870 42.059 0.099 0.000 0.922 213 L HN 0.327 nan 8.230 nan 0.000 0.445 214 K N 0.370 120.791 120.400 0.034 0.000 2.021 214 K HA -0.111 4.209 4.320 0.001 0.000 0.205 214 K C 2.052 178.579 176.600 -0.122 0.000 1.047 214 K CA 1.375 57.675 56.287 0.022 0.000 0.943 214 K CB -0.135 32.452 32.500 0.145 0.000 0.725 214 K HN 0.199 nan 8.250 nan 0.000 0.439 215 Q N -0.135 119.532 119.800 -0.221 0.000 2.234 215 Q HA -0.124 4.216 4.340 0.001 0.000 0.206 215 Q C 1.987 177.917 176.000 -0.117 0.000 0.980 215 Q CA 1.319 56.986 55.803 -0.227 0.000 0.869 215 Q CB -0.248 28.355 28.738 -0.226 0.000 0.912 215 Q HN 0.413 nan 8.270 nan 0.000 0.436 216 A N 1.811 124.586 122.820 -0.075 0.000 1.865 216 A HA -0.262 4.059 4.320 0.001 0.000 0.217 216 A C 2.055 179.618 177.584 -0.034 0.000 1.191 216 A CA 1.822 53.841 52.037 -0.031 0.000 0.623 216 A CB -0.451 18.547 19.000 -0.005 0.000 0.826 216 A HN 0.221 nan 8.150 nan 0.000 0.444 217 K N -0.899 119.477 120.400 -0.040 0.000 2.031 217 K HA -0.139 4.181 4.320 0.001 0.000 0.205 217 K C 1.808 178.370 176.600 -0.063 0.000 1.049 217 K CA 1.151 57.415 56.287 -0.039 0.000 0.939 217 K CB -0.256 32.229 32.500 -0.025 0.000 0.717 217 K HN 0.385 nan 8.250 nan 0.000 0.438 218 N N 0.937 119.573 118.700 -0.105 0.000 2.132 218 N HA -0.203 4.537 4.740 0.001 0.000 0.191 218 N C 1.713 177.159 175.510 -0.107 0.000 1.015 218 N CA 1.669 54.635 53.050 -0.140 0.000 0.864 218 N CB -0.153 38.182 38.487 -0.255 0.000 1.006 218 N HN 0.344 nan 8.380 nan 0.000 0.430 219 M N -0.768 118.782 119.600 -0.083 0.000 2.288 219 M HA -0.009 4.471 4.480 0.001 0.000 0.266 219 M C 2.142 178.422 176.300 -0.033 0.000 1.072 219 M CA 0.733 56.003 55.300 -0.050 0.000 1.132 219 M CB -0.088 32.500 32.600 -0.020 0.000 1.386 219 M HN -0.035 nan 8.290 nan 0.000 0.432 220 S N 0.113 115.794 115.700 -0.031 0.000 2.515 220 S HA -0.107 4.364 4.470 0.001 0.000 0.231 220 S C 1.108 175.693 174.600 -0.025 0.000 0.987 220 S CA 1.071 59.258 58.200 -0.022 0.000 0.936 220 S CB -0.203 62.986 63.200 -0.019 0.000 0.766 220 S HN 0.349 nan 8.310 nan 0.000 0.528 221 D N 1.071 121.449 120.400 -0.036 0.000 2.240 221 D HA 0.060 4.700 4.640 0.001 0.000 0.206 221 D C 1.444 177.724 176.300 -0.034 0.000 0.963 221 D CA 0.426 54.404 54.000 -0.035 0.000 0.863 221 D CB -0.441 40.332 40.800 -0.045 0.000 0.973 221 D HN 0.334 nan 8.370 nan 0.000 0.501 222 N N 1.414 120.090 118.700 -0.039 0.000 2.485 222 N HA -0.114 4.626 4.740 0.001 0.000 0.199 222 N C -0.488 175.009 175.510 -0.021 0.000 1.236 222 N CA 0.364 53.394 53.050 -0.033 0.000 0.852 222 N CB 0.043 38.503 38.487 -0.043 0.000 1.018 222 N HN 0.025 nan 8.380 nan 0.000 0.457 223 D N 1.128 121.517 120.400 -0.018 0.000 2.746 223 D HA -0.167 4.474 4.640 0.001 0.000 0.241 223 D C -1.259 175.038 176.300 -0.005 0.000 1.140 223 D CA 0.904 54.898 54.000 -0.010 0.000 0.707 223 D CB -0.789 40.007 40.800 -0.008 0.000 1.034 223 D HN 0.390 nan 8.370 nan 0.000 0.423 224 D N -0.745 119.652 120.400 -0.005 0.000 2.477 224 D HA 0.457 5.097 4.640 0.001 0.000 0.234 224 D C 0.115 176.420 176.300 0.008 0.000 1.048 224 D CA -0.522 53.481 54.000 0.004 0.000 0.959 224 D CB 2.086 42.889 40.800 0.006 0.000 1.408 224 D HN -0.097 nan 8.370 nan 0.000 0.496 225 V N 1.186 121.110 119.914 0.017 0.000 2.394 225 V HA 0.320 4.440 4.120 0.001 0.000 0.282 225 V C 0.045 176.161 176.094 0.038 0.000 1.031 225 V CA -0.653 61.662 62.300 0.025 0.000 0.881 225 V CB 1.574 33.416 31.823 0.032 0.000 0.982 225 V HN 0.249 nan 8.190 nan 0.000 0.451 226 V N 4.657 124.595 119.914 0.039 0.000 2.334 226 V HA 0.388 4.508 4.120 0.001 0.000 0.281 226 V C -0.125 176.021 176.094 0.086 0.000 1.016 226 V CA -0.719 61.613 62.300 0.054 0.000 0.832 226 V CB 1.563 33.406 31.823 0.033 0.000 0.999 226 V HN 0.839 nan 8.190 nan 0.000 0.439 227 N N 4.130 122.918 118.700 0.146 0.000 2.469 227 N HA 0.353 5.094 4.740 0.001 0.000 0.239 227 N C -0.685 174.997 175.510 0.287 0.000 1.053 227 N CA -0.322 52.882 53.050 0.257 0.000 0.937 227 N CB 1.174 39.887 38.487 0.375 0.000 1.163 227 N HN 0.571 nan 8.380 nan 0.000 0.509 228 L N 3.808 125.142 121.223 0.184 0.000 2.261 228 L HA 0.268 4.609 4.340 0.001 0.000 0.289 228 L C -0.629 176.351 176.870 0.183 0.000 1.059 228 L CA -0.422 54.521 54.840 0.172 0.000 0.816 228 L CB -0.026 42.081 42.059 0.080 0.000 1.191 228 L HN 0.506 nan 8.230 nan 0.000 0.431 229 H N 2.629 121.823 119.070 0.205 0.000 2.741 229 H HA 0.344 4.900 4.556 0.001 0.000 0.261 229 H C -0.043 175.377 175.328 0.154 0.000 1.365 229 H CA -0.096 56.086 56.048 0.222 0.000 1.266 229 H CB 0.367 30.242 29.762 0.188 0.000 1.485 229 H HN 0.616 nan 8.280 nan 0.000 0.529 230 S N 2.959 118.766 115.700 0.178 0.000 2.409 230 S HA 0.124 4.594 4.470 0.001 0.000 0.308 230 S C 0.613 175.269 174.600 0.093 0.000 1.080 230 S CA -0.744 57.526 58.200 0.116 0.000 1.081 230 S CB 0.215 63.454 63.200 0.065 0.000 1.009 230 S HN 0.412 nan 8.310 nan 0.000 0.502 231 L N 2.327 123.605 121.223 0.092 0.000 2.509 231 L HA 0.348 4.689 4.340 0.001 0.000 0.222 231 L C 2.387 179.247 176.870 -0.016 0.000 1.123 231 L CA 0.860 55.734 54.840 0.056 0.000 0.856 231 L CB -0.640 41.470 42.059 0.084 0.000 0.985 231 L HN 0.733 nan 8.230 nan 0.000 0.456 232 E N -0.251 119.906 120.200 -0.072 0.000 2.162 232 E HA 0.105 4.455 4.350 0.001 0.000 0.193 232 E C 1.061 177.601 176.600 -0.100 0.000 0.953 232 E CA 0.305 56.605 56.400 -0.168 0.000 0.849 232 E CB 0.351 29.821 29.700 -0.382 0.000 0.810 232 E HN 0.339 nan 8.360 nan 0.000 0.470 233 M N -0.284 119.282 119.600 -0.057 0.000 2.686 233 M HA 0.429 4.910 4.480 0.001 0.000 0.262 233 M C 0.637 176.930 176.300 -0.012 0.000 1.139 233 M CA -0.604 54.678 55.300 -0.031 0.000 0.928 233 M CB 1.161 33.751 32.600 -0.017 0.000 1.482 233 M HN -0.034 nan 8.290 nan 0.000 0.545 234 G N -0.264 108.532 108.800 -0.007 0.000 2.471 234 G HA2 0.320 4.281 3.960 0.001 0.000 0.332 234 G HA3 0.320 4.281 3.960 0.001 0.000 0.332 234 G C 0.107 175.004 174.900 -0.005 0.000 1.176 234 G CA -0.478 44.619 45.100 -0.004 0.000 0.949 234 G HN 0.800 nan 8.290 nan 0.000 0.488 235 K N -0.155 120.239 120.400 -0.010 0.000 2.281 235 K HA -0.091 4.229 4.320 0.001 0.000 0.203 235 K C 2.027 178.614 176.600 -0.021 0.000 1.046 235 K CA 1.203 57.476 56.287 -0.024 0.000 0.938 235 K CB -0.051 32.427 32.500 -0.037 0.000 0.737 235 K HN 0.468 nan 8.250 nan 0.000 0.458 236 K N 0.111 120.503 120.400 -0.013 0.000 2.029 236 K HA -0.079 4.241 4.320 0.001 0.000 0.205 236 K C 1.944 178.541 176.600 -0.005 0.000 1.042 236 K CA 1.198 57.479 56.287 -0.010 0.000 0.949 236 K CB -0.045 32.451 32.500 -0.008 0.000 0.740 236 K HN -0.017 nan 8.250 nan 0.000 0.442 237 E N 1.288 121.487 120.200 -0.002 0.000 2.130 237 E HA -0.171 4.179 4.350 0.001 0.000 0.196 237 E C 1.505 178.112 176.600 0.012 0.000 0.998 237 E CA 1.314 57.717 56.400 0.004 0.000 0.806 237 E CB -0.334 29.369 29.700 0.004 0.000 0.738 237 E HN 0.298 nan 8.360 nan 0.000 0.459 238 N N -0.317 118.390 118.700 0.011 0.000 2.223 238 N HA -0.121 4.620 4.740 0.001 0.000 0.185 238 N C 1.631 177.149 175.510 0.013 0.000 1.016 238 N CA 0.943 54.003 53.050 0.018 0.000 0.863 238 N CB -0.084 38.410 38.487 0.013 0.000 0.983 238 N HN 0.165 nan 8.380 nan 0.000 0.429 239 I N 0.985 121.556 120.570 0.001 0.000 2.277 239 I HA -0.179 3.991 4.170 0.001 0.000 0.243 239 I C 2.385 178.504 176.117 0.003 0.000 1.094 239 I CA 0.780 62.079 61.300 -0.002 0.000 1.393 239 I CB -0.204 37.789 38.000 -0.012 0.000 1.078 239 I HN 0.018 nan 8.210 nan 0.000 0.417 240 K N 1.368 121.769 120.400 0.002 0.000 2.160 240 K HA -0.211 4.110 4.320 0.001 0.000 0.206 240 K C 2.257 178.864 176.600 0.012 0.000 1.047 240 K CA 1.600 57.888 56.287 0.001 0.000 0.930 240 K CB 0.027 32.527 32.500 -0.001 0.000 0.720 240 K HN 0.252 nan 8.250 nan 0.000 0.450 241 R N -0.063 120.453 120.500 0.026 0.000 2.100 241 R HA 0.049 4.390 4.340 0.001 0.000 0.220 241 R C 2.320 178.651 176.300 0.052 0.000 1.091 241 R CA 0.742 56.870 56.100 0.048 0.000 0.986 241 R CB -0.111 30.228 30.300 0.066 0.000 0.888 241 R HN 0.168 nan 8.270 nan 0.000 0.444 242 L N 0.498 121.744 121.223 0.037 0.000 2.265 242 L HA -0.137 4.204 4.340 0.001 0.000 0.215 242 L C 2.052 178.933 176.870 0.019 0.000 1.117 242 L CA 1.097 55.956 54.840 0.032 0.000 0.782 242 L CB -0.177 41.892 42.059 0.017 0.000 0.914 242 L HN 0.215 nan 8.230 nan 0.000 0.441 243 I N -1.528 119.047 120.570 0.008 0.000 2.296 243 I HA -0.170 4.000 4.170 0.001 0.000 0.242 243 I C 2.252 178.360 176.117 -0.014 0.000 1.087 243 I CA 0.567 61.862 61.300 -0.009 0.000 1.393 243 I CB -0.145 37.844 38.000 -0.019 0.000 1.093 243 I HN -0.094 nan 8.210 nan 0.000 0.421 244 V N 0.757 120.670 119.914 -0.001 0.000 2.867 244 V HA -0.225 3.895 4.120 0.001 0.000 0.260 244 V C 2.189 178.302 176.094 0.032 0.000 1.099 244 V CA 2.039 64.343 62.300 0.007 0.000 1.122 244 V CB -0.971 30.871 31.823 0.032 0.000 0.708 244 V HN 0.486 nan 8.190 nan 0.000 0.490 245 T N -0.505 114.077 114.554 0.046 0.000 3.039 245 T HA 0.176 4.526 4.350 0.001 0.000 0.250 245 T C 2.001 176.721 174.700 0.033 0.000 1.052 245 T CA 0.984 63.129 62.100 0.074 0.000 1.125 245 T CB 0.126 69.063 68.868 0.114 0.000 0.908 245 T HN 0.525 nan 8.240 nan 0.000 0.473 246 A N 1.352 124.175 122.820 0.006 0.000 1.874 246 A HA 0.333 4.654 4.320 0.001 0.000 0.214 246 A C 2.424 179.982 177.584 -0.043 0.000 1.189 246 A CA 1.382 53.413 52.037 -0.011 0.000 0.615 246 A CB -1.022 17.971 19.000 -0.010 0.000 0.830 246 A HN 0.468 nan 8.150 nan 0.000 0.443 247 G N -1.906 106.853 108.800 -0.067 0.000 2.880 247 G HA2 0.276 4.236 3.960 0.001 0.000 0.209 247 G HA3 0.276 4.236 3.960 0.001 0.000 0.209 247 G C 0.661 175.454 174.900 -0.179 0.000 1.157 247 G CA 0.977 46.017 45.100 -0.100 0.000 0.779 247 G HN 0.701 nan 8.290 nan 0.000 0.539 248 S N -0.960 114.602 115.700 -0.231 0.000 3.382 248 S HA -0.220 4.251 4.470 0.001 0.000 0.293 248 S C 0.724 174.862 174.600 -0.770 0.000 1.262 248 S CA 0.766 58.651 58.200 -0.525 0.000 0.969 248 S CB -2.267 60.654 63.200 -0.465 0.000 1.136 248 S HN 1.007 nan 8.310 nan 0.000 0.635 249 I N -0.344 120.001 120.570 -0.375 0.000 2.779 249 I HA 0.384 4.555 4.170 0.001 0.000 0.285 249 I C 0.572 176.635 176.117 -0.090 0.000 1.134 249 I CA -0.438 60.712 61.300 -0.249 0.000 1.398 249 I CB 0.487 38.394 38.000 -0.156 0.000 1.404 249 I HN 0.085 nan 8.210 nan 0.000 0.587 250 N N 3.602 122.333 118.700 0.052 0.000 2.497 250 N HA 0.111 4.851 4.740 0.001 0.000 0.268 250 N C 0.763 176.336 175.510 0.105 0.000 1.171 250 N CA 0.616 53.800 53.050 0.224 0.000 0.948 250 N CB 1.684 40.278 38.487 0.178 0.000 1.069 250 N HN 0.871 nan 8.380 nan 0.000 0.460 251 A N 3.774 126.657 122.820 0.106 0.000 1.933 251 A HA -0.186 4.134 4.320 0.001 0.000 0.218 251 A C 1.941 179.526 177.584 0.002 0.000 1.175 251 A CA 1.387 53.447 52.037 0.039 0.000 0.628 251 A CB -0.380 18.635 19.000 0.025 0.000 0.814 251 A HN 0.868 nan 8.150 nan 0.000 0.444 252 Q N -0.446 119.351 119.800 -0.004 0.000 2.187 252 Q HA -0.109 4.231 4.340 0.001 0.000 0.199 252 Q C 1.894 177.861 176.000 -0.055 0.000 0.957 252 Q CA 1.160 56.941 55.803 -0.036 0.000 0.857 252 Q CB -0.057 28.655 28.738 -0.042 0.000 0.929 252 Q HN 0.668 nan 8.270 nan 0.000 0.453 253 K N 0.789 121.180 120.400 -0.014 0.000 1.977 253 K HA -0.212 4.109 4.320 0.001 0.000 0.218 253 K C 2.170 178.741 176.600 -0.048 0.000 1.051 253 K CA 1.815 58.102 56.287 0.001 0.000 0.953 253 K CB -0.561 31.971 32.500 0.052 0.000 0.727 253 K HN 0.318 nan 8.250 nan 0.000 0.445 254 I N 1.207 121.738 120.570 -0.064 0.000 2.053 254 I HA -0.435 3.736 4.170 0.001 0.000 0.236 254 I C 2.112 178.187 176.117 -0.070 0.000 1.038 254 I CA 1.917 63.162 61.300 -0.091 0.000 1.304 254 I CB -0.251 37.691 38.000 -0.097 0.000 1.023 254 I HN 0.178 nan 8.210 nan 0.000 0.395 255 K N 0.596 120.961 120.400 -0.057 0.000 2.108 255 K HA -0.350 3.970 4.320 0.001 0.000 0.217 255 K C 1.511 178.082 176.600 -0.049 0.000 0.846 255 K CA 3.448 59.705 56.287 -0.050 0.000 1.014 255 K CB -0.972 31.496 32.500 -0.053 0.000 0.896 255 K HN 0.704 nan 8.250 nan 0.000 0.552 256 A N -2.566 120.215 122.820 -0.065 0.000 2.009 256 A HA 0.524 4.845 4.320 0.001 0.000 0.197 256 A C 1.963 179.514 177.584 -0.055 0.000 1.471 256 A CA 0.841 52.846 52.037 -0.054 0.000 0.973 256 A CB -0.506 18.459 19.000 -0.059 0.000 1.020 256 A HN 0.426 nan 8.150 nan 0.000 0.476 257 A N 0.369 123.122 122.820 -0.111 0.000 1.829 257 A HA -0.040 4.281 4.320 0.001 0.000 0.216 257 A C 1.859 179.468 177.584 0.042 0.000 1.207 257 A CA 2.653 54.627 52.037 -0.105 0.000 0.622 257 A CB -0.692 18.079 19.000 -0.383 0.000 0.846 257 A HN 0.602 nan 8.150 nan 0.000 0.447 258 R N -1.433 119.081 120.500 0.023 0.000 3.522 258 R HA -0.365 3.975 4.340 0.001 0.000 0.490 258 R C 1.833 178.190 176.300 0.095 0.000 0.471 258 R CA 3.009 59.099 56.100 -0.016 0.000 0.322 258 R CB -1.439 28.803 30.300 -0.096 0.000 0.589 258 R HN 0.527 nan 8.270 nan 0.000 0.245 259 R N -0.054 120.538 120.500 0.153 0.000 2.179 259 R HA -0.154 4.186 4.340 0.001 0.000 0.238 259 R C 0.574 177.054 176.300 0.301 0.000 1.119 259 R CA 2.688 58.966 56.100 0.298 0.000 0.915 259 R CB -0.841 29.581 30.300 0.204 0.000 0.870 259 R HN 0.646 nan 8.270 nan 0.000 0.432 260 D N -1.622 118.913 120.400 0.224 0.000 2.895 260 D HA 0.169 4.809 4.640 0.001 0.000 0.258 260 D C -0.355 176.101 176.300 0.260 0.000 1.311 260 D CA 0.106 54.228 54.000 0.203 0.000 0.843 260 D CB 0.224 41.114 40.800 0.150 0.000 1.055 260 D HN 0.234 nan 8.370 nan 0.000 0.486 261 F N 0.173 120.167 119.950 0.074 0.000 2.839 261 F HA 0.393 4.920 4.527 0.001 0.000 0.355 261 F C -0.272 175.550 175.800 0.036 0.000 0.904 261 F CA -0.099 57.926 58.000 0.042 0.000 1.098 261 F CB 0.714 39.724 39.000 0.018 0.000 0.982 261 F HN -0.072 nan 8.300 nan 0.000 0.600 262 A N 0.529 123.447 122.820 0.164 0.000 2.365 262 A HA 0.754 5.074 4.320 0.001 0.000 0.318 262 A C -0.621 177.040 177.584 0.130 0.000 1.091 262 A CA 0.095 52.170 52.037 0.064 0.000 0.763 262 A CB 0.939 19.933 19.000 -0.011 0.000 1.248 262 A HN 0.262 nan 8.150 nan 0.000 0.442 263 S N 0.770 116.533 115.700 0.105 0.000 2.569 263 S HA 0.665 5.136 4.470 0.001 0.000 0.280 263 S C -0.064 174.634 174.600 0.163 0.000 1.111 263 S CA -0.022 58.311 58.200 0.222 0.000 0.887 263 S CB 1.262 64.545 63.200 0.138 0.000 1.095 263 S HN 0.954 nan 8.310 nan 0.000 0.476 264 E N -0.645 119.707 120.200 0.252 0.000 3.799 264 E HA -0.228 4.122 4.350 0.001 0.000 0.320 264 E C -0.169 176.495 176.600 0.107 0.000 0.760 264 E CA 1.437 57.931 56.400 0.156 0.000 1.153 264 E CB -1.463 28.281 29.700 0.074 0.000 1.589 264 E HN 0.745 nan 8.360 nan 0.000 0.448 265 D N -0.889 119.544 120.400 0.056 0.000 2.333 265 D HA -0.038 4.602 4.640 0.001 0.000 0.208 265 D C 1.239 177.485 176.300 -0.090 0.000 0.984 265 D CA 0.550 54.501 54.000 -0.081 0.000 0.873 265 D CB -0.241 40.444 40.800 -0.191 0.000 0.935 265 D HN 0.367 nan 8.370 nan 0.000 0.521 266 W N 2.024 123.318 121.300 -0.009 0.000 2.387 266 W HA -0.026 4.635 4.660 0.001 0.000 0.272 266 W C 2.404 178.915 176.519 -0.013 0.000 1.224 266 W CA 0.942 58.282 57.345 -0.008 0.000 1.210 266 W CB -0.631 28.826 29.460 -0.005 0.000 1.125 266 W HN 0.003 nan 8.180 nan 0.000 0.572 267 G N 0.516 109.423 108.800 0.179 0.000 2.394 267 G HA2 -0.203 3.757 3.960 0.001 0.000 0.215 267 G HA3 -0.203 3.757 3.960 0.001 0.000 0.215 267 G C 1.471 176.394 174.900 0.038 0.000 1.165 267 G CA 0.709 45.864 45.100 0.092 0.000 0.784 267 G HN 0.226 nan 8.290 nan 0.000 0.535 268 K N -0.556 119.844 120.400 0.001 0.000 2.365 268 K HA 0.139 4.459 4.320 0.001 0.000 0.199 268 K C 2.155 178.728 176.600 -0.046 0.000 1.045 268 K CA 0.236 56.498 56.287 -0.040 0.000 0.962 268 K CB -0.004 32.446 32.500 -0.083 0.000 0.759 268 K HN 0.267 nan 8.250 nan 0.000 0.469 269 L N 0.330 121.531 121.223 -0.037 0.000 2.130 269 L HA 0.029 4.369 4.340 0.001 0.000 0.200 269 L C 1.661 178.540 176.870 0.016 0.000 1.075 269 L CA 1.650 56.465 54.840 -0.041 0.000 0.768 269 L CB -0.277 41.720 42.059 -0.103 0.000 0.933 269 L HN -0.136 nan 8.230 nan 0.000 0.451 270 S N -0.086 115.655 115.700 0.068 0.000 2.584 270 S HA -0.071 4.399 4.470 0.001 0.000 0.240 270 S C 1.635 176.257 174.600 0.036 0.000 0.975 270 S CA 1.093 59.335 58.200 0.071 0.000 0.949 270 S CB -0.337 62.923 63.200 0.099 0.000 0.761 270 S HN 0.470 nan 8.310 nan 0.000 0.536 271 M N 0.794 120.405 119.600 0.018 0.000 2.691 271 M HA 0.247 4.727 4.480 0.001 0.000 0.261 271 M C 1.998 178.295 176.300 -0.005 0.000 1.227 271 M CA 0.953 56.256 55.300 0.005 0.000 1.197 271 M CB -0.694 31.904 32.600 -0.002 0.000 1.294 271 M HN 0.275 nan 8.290 nan 0.000 0.508 272 A N 1.313 124.125 122.820 -0.013 0.000 1.873 272 A HA -0.086 4.234 4.320 0.001 0.000 0.215 272 A C 2.011 179.589 177.584 -0.011 0.000 1.186 272 A CA 1.393 53.419 52.037 -0.018 0.000 0.616 272 A CB -1.015 17.966 19.000 -0.031 0.000 0.823 272 A HN 0.557 nan 8.150 nan 0.000 0.442 273 I N -0.121 120.446 120.570 -0.005 0.000 2.248 273 I HA -0.287 3.883 4.170 0.001 0.000 0.248 273 I C 2.584 178.702 176.117 0.001 0.000 1.107 273 I CA 1.205 62.506 61.300 0.001 0.000 1.373 273 I CB -0.511 37.497 38.000 0.014 0.000 1.055 273 I HN 0.435 nan 8.210 nan 0.000 0.418 274 G N 0.007 108.808 108.800 0.003 0.000 2.404 274 G HA2 -0.180 3.780 3.960 0.001 0.000 0.214 274 G HA3 -0.180 3.780 3.960 0.001 0.000 0.214 274 G C 1.523 176.420 174.900 -0.004 0.000 1.189 274 G CA 0.254 45.354 45.100 0.001 0.000 0.789 274 G HN 0.261 nan 8.290 nan 0.000 0.533 275 E N 0.518 120.714 120.200 -0.007 0.000 2.070 275 E HA -0.142 4.208 4.350 0.001 0.000 0.197 275 E C 2.624 179.218 176.600 -0.011 0.000 1.004 275 E CA 0.851 57.245 56.400 -0.010 0.000 0.805 275 E CB -0.224 29.469 29.700 -0.012 0.000 0.744 275 E HN 0.330 nan 8.360 nan 0.000 0.451 276 I N 1.243 121.807 120.570 -0.011 0.000 2.315 276 I HA -0.194 3.977 4.170 0.001 0.000 0.248 276 I C 2.523 178.631 176.117 -0.015 0.000 1.117 276 I CA 1.336 62.629 61.300 -0.013 0.000 1.404 276 I CB -1.521 36.472 38.000 -0.012 0.000 1.071 276 I HN 0.030 nan 8.210 nan 0.000 0.419 277 S N 0.147 115.840 115.700 -0.013 0.000 2.489 277 S HA -0.047 4.423 4.470 0.001 0.000 0.228 277 S C 1.493 176.086 174.600 -0.013 0.000 0.995 277 S CA 0.587 58.779 58.200 -0.013 0.000 0.934 277 S CB -0.477 62.718 63.200 -0.009 0.000 0.771 277 S HN 0.345 nan 8.310 nan 0.000 0.522 278 N N 1.887 120.580 118.700 -0.011 0.000 2.276 278 N HA 0.216 4.956 4.740 0.001 0.000 0.212 278 N C -0.122 175.381 175.510 -0.012 0.000 1.127 278 N CA 0.042 53.086 53.050 -0.010 0.000 0.834 278 N CB 0.538 39.020 38.487 -0.008 0.000 1.014 278 N HN 0.610 nan 8.380 nan 0.000 0.491 279 S N -1.616 114.075 115.700 -0.014 0.000 2.718 279 S HA 0.371 4.841 4.470 0.001 0.000 0.300 279 S C 0.200 174.790 174.600 -0.016 0.000 1.117 279 S CA -0.875 57.316 58.200 -0.015 0.000 1.002 279 S CB 1.197 64.387 63.200 -0.017 0.000 1.092 279 S HN 0.187 nan 8.310 nan 0.000 0.542 280 N N 0.179 118.871 118.700 -0.014 0.000 2.376 280 N HA 0.238 4.978 4.740 0.001 0.000 0.249 280 N C -0.716 174.787 175.510 -0.011 0.000 1.140 280 N CA -0.189 52.855 53.050 -0.010 0.000 0.870 280 N CB 0.091 38.576 38.487 -0.003 0.000 1.124 280 N HN 0.469 nan 8.380 nan 0.000 0.505 281 I N 1.517 122.075 120.570 -0.021 0.000 2.396 281 I HA 0.108 4.279 4.170 0.001 0.000 0.289 281 I C 0.052 176.133 176.117 -0.060 0.000 1.056 281 I CA 0.060 61.344 61.300 -0.026 0.000 1.365 281 I CB 0.225 38.209 38.000 -0.025 0.000 1.407 281 I HN 0.084 nan 8.210 nan 0.000 0.509 282 N N 7.337 125.995 118.700 -0.070 0.000 2.407 282 N HA 0.546 5.286 4.740 0.001 0.000 0.277 282 N C -0.816 174.523 175.510 -0.285 0.000 0.995 282 N CA -0.584 52.349 53.050 -0.195 0.000 0.903 282 N CB 2.340 40.734 38.487 -0.155 0.000 1.218 282 N HN 0.429 nan 8.380 nan 0.000 0.487 283 I N 3.023 123.346 120.570 -0.411 0.000 2.362 283 I HA 0.365 4.535 4.170 0.001 0.000 0.289 283 I C -0.986 174.818 176.117 -0.522 0.000 0.994 283 I CA -0.613 60.492 61.300 -0.325 0.000 1.158 283 I CB 0.789 38.694 38.000 -0.157 0.000 1.315 283 I HN 0.313 nan 8.210 nan 0.000 0.451 284 F N 4.579 124.417 119.950 -0.186 0.000 2.444 284 F HA 0.308 4.835 4.527 0.001 0.000 0.342 284 F C 0.595 176.359 175.800 -0.060 0.000 1.121 284 F CA -0.679 57.230 58.000 -0.152 0.000 0.997 284 F CB 1.291 40.091 39.000 -0.333 0.000 1.130 284 F HN 0.488 nan 8.300 nan 0.000 0.454 285 D N 1.305 121.794 120.400 0.148 0.000 2.673 285 D HA 0.034 4.674 4.640 0.001 0.000 0.278 285 D C -0.010 176.333 176.300 0.071 0.000 1.393 285 D CA -0.417 53.637 54.000 0.089 0.000 0.805 285 D CB 0.031 40.853 40.800 0.037 0.000 1.110 285 D HN 0.392 nan 8.370 nan 0.000 0.476 286 K N 0.588 121.041 120.400 0.088 0.000 2.448 286 K HA 0.299 4.620 4.320 0.001 0.000 0.278 286 K C 1.262 177.834 176.600 -0.045 0.000 1.009 286 K CA 0.229 56.511 56.287 -0.008 0.000 0.995 286 K CB 1.164 33.587 32.500 -0.129 0.000 0.917 286 K HN 0.028 nan 8.250 nan 0.000 0.481 287 A N 3.985 126.778 122.820 -0.046 0.000 1.851 287 A HA -0.065 4.256 4.320 0.001 0.000 0.216 287 A C 1.062 178.615 177.584 -0.052 0.000 1.195 287 A CA 1.778 53.794 52.037 -0.036 0.000 0.622 287 A CB -0.770 18.213 19.000 -0.028 0.000 0.831 287 A HN 0.777 nan 8.150 nan 0.000 0.444 288 G N 0.146 108.891 108.800 -0.092 0.000 2.415 288 G HA2 0.521 4.481 3.960 0.001 0.000 0.317 288 G HA3 0.521 4.481 3.960 0.001 0.000 0.317 288 G C -0.655 174.131 174.900 -0.190 0.000 1.152 288 G CA -0.426 44.616 45.100 -0.095 0.000 0.956 288 G HN 0.461 nan 8.290 nan 0.000 0.458 289 Q N 1.581 121.301 119.800 -0.134 0.000 2.341 289 Q HA 0.386 4.727 4.340 0.001 0.000 0.268 289 Q C -0.068 175.926 176.000 -0.009 0.000 1.013 289 Q CA -0.641 55.065 55.803 -0.162 0.000 0.798 289 Q CB 2.082 30.809 28.738 -0.019 0.000 1.253 289 Q HN 0.646 nan 8.270 nan 0.000 0.457 290 S N 0.293 116.014 115.700 0.035 0.000 2.632 290 S HA 0.218 4.689 4.470 0.001 0.000 0.271 290 S C 1.217 175.885 174.600 0.113 0.000 1.260 290 S CA -0.776 57.467 58.200 0.072 0.000 1.010 290 S CB 1.202 64.443 63.200 0.068 0.000 0.965 290 S HN 0.418 nan 8.310 nan 0.000 0.534 291 V N 2.308 122.269 119.914 0.078 0.000 2.568 291 V HA -0.216 3.904 4.120 0.001 0.000 0.253 291 V C 2.040 178.228 176.094 0.157 0.000 1.072 291 V CA 2.302 64.653 62.300 0.085 0.000 1.084 291 V CB -1.599 30.264 31.823 0.066 0.000 0.676 291 V HN 0.838 nan 8.190 nan 0.000 0.469 292 N N -0.883 117.895 118.700 0.130 0.000 2.270 292 N HA -0.148 4.592 4.740 0.001 0.000 0.181 292 N C 1.721 177.319 175.510 0.147 0.000 1.016 292 N CA 1.199 54.314 53.050 0.108 0.000 0.870 292 N CB -0.380 38.104 38.487 -0.004 0.000 0.979 292 N HN 0.636 nan 8.380 nan 0.000 0.431 293 Y N 1.658 121.977 120.300 0.032 0.000 2.114 293 Y HA -0.115 4.436 4.550 0.001 0.000 0.284 293 Y C 1.877 177.781 175.900 0.005 0.000 1.143 293 Y CA 1.461 59.573 58.100 0.019 0.000 1.135 293 Y CB -0.290 38.181 38.460 0.018 0.000 0.980 293 Y HN -0.016 nan 8.280 nan 0.000 0.499 294 I N -0.899 119.726 120.570 0.091 0.000 2.264 294 I HA -0.365 3.806 4.170 0.001 0.000 0.248 294 I C 2.388 178.441 176.117 -0.107 0.000 1.111 294 I CA 1.392 62.599 61.300 -0.156 0.000 1.382 294 I CB -0.665 37.136 38.000 -0.331 0.000 1.060 294 I HN 0.518 nan 8.210 nan 0.000 0.418 295 W N 1.645 122.846 121.300 -0.164 0.000 2.333 295 W HA -0.281 4.380 4.660 0.001 0.000 0.316 295 W C 2.939 179.370 176.519 -0.147 0.000 1.215 295 W CA 2.138 59.404 57.345 -0.131 0.000 1.278 295 W CB -0.736 28.669 29.460 -0.093 0.000 1.154 295 W HN 0.158 nan 8.180 nan 0.000 0.486 296 S N 0.629 116.434 115.700 0.174 0.000 2.359 296 S HA -0.188 4.283 4.470 0.001 0.000 0.224 296 S C 1.887 176.437 174.600 -0.083 0.000 1.035 296 S CA 1.666 59.885 58.200 0.032 0.000 1.018 296 S CB -0.370 62.777 63.200 -0.088 0.000 0.876 296 S HN 0.073 nan 8.310 nan 0.000 0.448 297 K N 0.648 120.893 120.400 -0.258 0.000 2.362 297 K HA 0.041 4.361 4.320 0.001 0.000 0.200 297 K C 1.984 178.489 176.600 -0.158 0.000 1.046 297 K CA 1.096 57.188 56.287 -0.325 0.000 0.952 297 K CB -0.856 31.176 32.500 -0.780 0.000 0.753 297 K HN 0.473 nan 8.250 nan 0.000 0.466 298 T N 0.685 115.172 114.554 -0.112 0.000 2.894 298 T HA 0.022 4.372 4.350 0.001 0.000 0.258 298 T C 1.908 176.581 174.700 -0.046 0.000 1.043 298 T CA 0.538 62.589 62.100 -0.082 0.000 1.141 298 T CB 0.088 68.850 68.868 -0.176 0.000 0.873 298 T HN 0.239 nan 8.240 nan 0.000 0.449 299 R N 1.269 121.761 120.500 -0.014 0.000 2.083 299 R HA -0.124 4.217 4.340 0.001 0.000 0.237 299 R C 2.642 178.957 176.300 0.025 0.000 1.137 299 R CA 1.482 57.599 56.100 0.028 0.000 0.951 299 R CB -0.419 29.942 30.300 0.101 0.000 0.851 299 R HN 0.445 nan 8.270 nan 0.000 0.434 300 Q N 0.429 120.242 119.800 0.022 0.000 2.061 300 Q HA -0.165 4.176 4.340 0.001 0.000 0.204 300 Q C 1.681 177.707 176.000 0.044 0.000 0.984 300 Q CA 2.291 58.111 55.803 0.029 0.000 0.846 300 Q CB 0.000 28.752 28.738 0.022 0.000 0.902 300 Q HN 0.288 nan 8.270 nan 0.000 0.421 301 T N 0.426 115.014 114.554 0.056 0.000 2.867 301 T HA -0.113 4.237 4.350 0.001 0.000 0.268 301 T C 1.599 176.326 174.700 0.045 0.000 1.057 301 T CA 1.352 63.496 62.100 0.074 0.000 1.136 301 T CB -0.094 68.845 68.868 0.118 0.000 0.874 301 T HN 0.258 nan 8.240 nan 0.000 0.466 302 K N 0.751 121.167 120.400 0.027 0.000 2.228 302 K HA 0.048 4.368 4.320 0.001 0.000 0.202 302 K C 2.496 179.108 176.600 0.019 0.000 1.051 302 K CA 0.568 56.865 56.287 0.015 0.000 0.960 302 K CB 0.063 32.561 32.500 -0.002 0.000 0.743 302 K HN 0.145 nan 8.250 nan 0.000 0.458 303 R N 0.888 121.402 120.500 0.024 0.000 2.062 303 R HA -0.057 4.283 4.340 0.001 0.000 0.226 303 R C 1.727 178.041 176.300 0.023 0.000 1.125 303 R CA 1.400 57.514 56.100 0.024 0.000 0.966 303 R CB 0.069 30.386 30.300 0.027 0.000 0.861 303 R HN 0.013 nan 8.270 nan 0.000 0.433 304 K N 0.059 120.475 120.400 0.027 0.000 2.209 304 K HA -0.070 4.250 4.320 0.001 0.000 0.204 304 K C 0.106 176.719 176.600 0.022 0.000 1.048 304 K CA 1.053 57.355 56.287 0.026 0.000 0.940 304 K CB -0.077 32.442 32.500 0.031 0.000 0.729 304 K HN 0.320 nan 8.250 nan 0.000 0.451 305 N N 1.976 120.689 118.700 0.023 0.000 2.800 305 N HA 0.173 4.913 4.740 0.001 0.000 0.240 305 N C -2.734 172.786 175.510 0.016 0.000 1.096 305 N CA -1.417 51.644 53.050 0.019 0.000 0.877 305 N CB 1.391 39.891 38.487 0.021 0.000 1.138 305 N HN 0.003 nan 8.380 nan 0.000 0.509 306 P HA 0.169 nan 4.420 nan 0.000 0.276 306 P C 0.945 178.251 177.300 0.010 0.000 1.244 306 P CA 0.422 63.529 63.100 0.012 0.000 0.801 306 P CB 1.328 33.035 31.700 0.011 0.000 1.006 307 G N 1.444 110.250 108.800 0.010 0.000 2.377 307 G HA2 -0.258 3.702 3.960 0.001 0.000 0.250 307 G HA3 -0.258 3.702 3.960 0.001 0.000 0.250 307 G C 0.091 174.997 174.900 0.008 0.000 1.039 307 G CA 0.773 45.878 45.100 0.008 0.000 0.625 307 G HN 0.831 nan 8.290 nan 0.000 0.526 308 K N 0.756 121.161 120.400 0.009 0.000 2.098 308 K HA 0.740 5.060 4.320 0.001 0.000 0.258 308 K C 0.212 176.818 176.600 0.011 0.000 0.973 308 K CA -1.049 55.243 56.287 0.009 0.000 0.898 308 K CB 1.587 34.093 32.500 0.009 0.000 1.057 308 K HN 0.308 nan 8.250 nan 0.000 0.447 309 R N 0.870 121.377 120.500 0.012 0.000 2.582 309 R HA 0.302 4.642 4.340 0.001 0.000 0.271 309 R C -0.504 175.806 176.300 0.016 0.000 1.078 309 R CA -0.715 55.393 56.100 0.013 0.000 1.127 309 R CB 1.011 31.321 30.300 0.018 0.000 1.038 309 R HN 0.355 nan 8.270 nan 0.000 0.500 310 V N 3.692 123.614 119.914 0.014 0.000 2.604 310 V HA 0.418 4.538 4.120 0.001 0.000 0.305 310 V C -0.507 175.599 176.094 0.021 0.000 1.043 310 V CA -0.835 61.477 62.300 0.019 0.000 0.888 310 V CB 1.835 33.666 31.823 0.012 0.000 0.995 310 V HN 0.501 nan 8.190 nan 0.000 0.429 311 I N 4.061 124.652 120.570 0.036 0.000 2.433 311 I HA 0.510 4.680 4.170 0.001 0.000 0.292 311 I C -0.324 175.826 176.117 0.054 0.000 1.001 311 I CA -0.459 60.864 61.300 0.038 0.000 1.119 311 I CB 2.110 40.139 38.000 0.048 0.000 1.289 311 I HN 0.305 nan 8.210 nan 0.000 0.438 312 V N 6.595 126.532 119.914 0.039 0.000 2.313 312 V HA 0.463 4.584 4.120 0.001 0.000 0.278 312 V C 0.155 176.293 176.094 0.074 0.000 1.017 312 V CA -0.550 61.792 62.300 0.070 0.000 0.823 312 V CB 0.829 32.649 31.823 -0.005 0.000 1.010 312 V HN 0.620 nan 8.190 nan 0.000 0.443 313 M N 5.573 125.251 119.600 0.130 0.000 2.367 313 M HA 0.630 5.110 4.480 0.001 0.000 0.339 313 M C -0.814 175.585 176.300 0.166 0.000 1.177 313 M CA -0.300 55.066 55.300 0.111 0.000 1.068 313 M CB 1.926 34.583 32.600 0.094 0.000 1.602 313 M HN 0.414 nan 8.290 nan 0.000 0.457 314 I N 1.290 121.939 120.570 0.131 0.000 2.478 314 I HA 0.166 4.337 4.170 0.001 0.000 0.287 314 I C -0.613 175.605 176.117 0.169 0.000 1.042 314 I CA -0.559 60.836 61.300 0.159 0.000 1.067 314 I CB 1.927 39.996 38.000 0.116 0.000 1.233 314 I HN 0.574 nan 8.210 nan 0.000 0.431 315 D N 6.548 127.067 120.400 0.199 0.000 2.845 315 D HA 0.180 4.820 4.640 0.001 0.000 0.235 315 D C -1.445 175.072 176.300 0.361 0.000 1.158 315 D CA 0.274 54.405 54.000 0.218 0.000 0.990 315 D CB -0.278 40.613 40.800 0.151 0.000 1.094 315 D HN 0.339 nan 8.370 nan 0.000 0.486 316 Y N 0.333 120.674 120.300 0.069 0.000 2.695 316 Y HA -0.143 4.407 4.550 0.001 0.000 0.236 316 Y C 0.193 176.131 175.900 0.063 0.000 2.270 316 Y CA -0.653 57.484 58.100 0.060 0.000 1.407 316 Y CB -1.191 37.301 38.460 0.055 0.000 1.799 316 Y HN 0.099 nan 8.280 nan 0.000 0.271 317 L N 2.416 123.664 121.223 0.042 0.000 2.131 317 L HA -0.148 4.192 4.340 0.001 0.000 0.210 317 L C 1.701 178.597 176.870 0.042 0.000 1.092 317 L CA 2.251 57.123 54.840 0.053 0.000 0.759 317 L CB -0.077 42.005 42.059 0.037 0.000 0.903 317 L HN 0.732 nan 8.230 nan 0.000 0.435 318 Q N -1.369 118.422 119.800 -0.015 0.000 2.331 318 Q HA 0.042 4.383 4.340 0.001 0.000 0.203 318 Q C 1.768 177.836 176.000 0.114 0.000 0.944 318 Q CA 0.702 56.514 55.803 0.014 0.000 0.892 318 Q CB -0.171 28.527 28.738 -0.068 0.000 0.983 318 Q HN 0.337 nan 8.270 nan 0.000 0.482 319 L N -0.174 121.187 121.223 0.229 0.000 2.554 319 L HA 0.112 4.453 4.340 0.001 0.000 0.226 319 L C 0.125 177.070 176.870 0.124 0.000 1.137 319 L CA 0.557 55.526 54.840 0.214 0.000 0.863 319 L CB -0.274 41.947 42.059 0.270 0.000 0.985 319 L HN 0.177 nan 8.230 nan 0.000 0.451 320 L N 0.082 121.370 121.223 0.109 0.000 2.483 320 L HA -0.010 4.331 4.340 0.001 0.000 0.276 320 L C 0.792 177.691 176.870 0.049 0.000 1.213 320 L CA 0.260 55.143 54.840 0.072 0.000 0.843 320 L CB 0.301 42.399 42.059 0.065 0.000 1.107 320 L HN 0.101 nan 8.230 nan 0.000 0.487 321 E N 4.841 125.060 120.200 0.031 0.000 2.194 321 E HA 0.226 4.576 4.350 0.001 0.000 0.284 321 E C -2.125 174.487 176.600 0.020 0.000 1.035 321 E CA -1.863 54.549 56.400 0.019 0.000 0.836 321 E CB 0.990 30.690 29.700 0.001 0.000 1.070 321 E HN 0.261 nan 8.360 nan 0.000 0.401 322 P HA -0.006 nan 4.420 nan 0.000 0.274 322 P C -0.350 176.955 177.300 0.009 0.000 1.260 322 P CA 0.057 63.166 63.100 0.014 0.000 0.793 322 P CB 0.921 32.628 31.700 0.013 0.000 1.048 323 A N 0.645 123.467 122.820 0.004 0.000 1.911 323 A HA 0.031 4.352 4.320 0.001 0.000 0.212 323 A C 0.872 178.454 177.584 -0.004 0.000 1.189 323 A CA 1.014 53.050 52.037 -0.002 0.000 0.639 323 A CB -0.384 18.611 19.000 -0.009 0.000 0.839 323 A HN 0.499 nan 8.150 nan 0.000 0.449 324 K N 0.399 120.797 120.400 -0.003 0.000 2.292 324 K HA 0.559 4.879 4.320 0.001 0.000 0.270 324 K C 0.738 177.338 176.600 0.000 0.000 1.062 324 K CA 0.166 56.452 56.287 -0.003 0.000 0.916 324 K CB 1.529 34.026 32.500 -0.004 0.000 1.166 324 K HN 0.245 nan 8.250 nan 0.000 0.458 325 A N 3.868 126.688 122.820 0.001 0.000 1.883 325 A HA -0.177 4.143 4.320 0.001 0.000 0.217 325 A C 0.757 178.343 177.584 0.003 0.000 1.186 325 A CA 1.241 53.279 52.037 0.003 0.000 0.624 325 A CB -0.363 18.638 19.000 0.002 0.000 0.822 325 A HN 0.791 nan 8.150 nan 0.000 0.444 326 N N 0.931 119.632 118.700 0.001 0.000 2.807 326 N HA 0.272 5.012 4.740 0.001 0.000 0.259 326 N C -1.317 174.194 175.510 0.001 0.000 1.149 326 N CA -0.168 52.883 53.050 0.001 0.000 1.042 326 N CB 0.294 38.781 38.487 0.000 0.000 1.367 326 N HN 0.357 nan 8.380 nan 0.000 0.516 327 D N -0.281 120.120 120.400 0.002 0.000 2.599 327 D HA 0.117 4.758 4.640 0.001 0.000 0.252 327 D C -0.650 175.652 176.300 0.004 0.000 1.232 327 D CA -0.506 53.495 54.000 0.002 0.000 0.819 327 D CB 1.555 42.356 40.800 0.002 0.000 1.401 327 D HN 0.271 nan 8.370 nan 0.000 0.429 328 S N 0.952 116.655 115.700 0.004 0.000 2.562 328 S HA 0.154 4.624 4.470 0.001 0.000 0.281 328 S C 1.186 175.790 174.600 0.006 0.000 1.333 328 S CA -0.355 57.848 58.200 0.005 0.000 1.052 328 S CB 1.929 65.132 63.200 0.004 0.000 0.884 328 S HN 0.530 nan 8.310 nan 0.000 0.506 329 R N 2.519 123.024 120.500 0.008 0.000 2.103 329 R HA -0.101 4.239 4.340 0.001 0.000 0.242 329 R C 1.978 178.283 176.300 0.010 0.000 1.142 329 R CA 2.514 58.620 56.100 0.010 0.000 0.960 329 R CB -1.671 28.636 30.300 0.010 0.000 0.858 329 R HN 0.839 nan 8.270 nan 0.000 0.439 330 T N 0.072 114.631 114.554 0.008 0.000 2.881 330 T HA -0.058 4.292 4.350 0.001 0.000 0.270 330 T C 1.372 176.077 174.700 0.010 0.000 1.068 330 T CA 1.651 63.756 62.100 0.009 0.000 1.131 330 T CB -0.291 68.582 68.868 0.007 0.000 0.871 330 T HN 0.489 nan 8.240 nan 0.000 0.479 331 N N 0.278 118.983 118.700 0.008 0.000 2.376 331 N HA 0.003 4.743 4.740 0.001 0.000 0.177 331 N C 2.107 177.621 175.510 0.007 0.000 1.024 331 N CA 0.341 53.395 53.050 0.006 0.000 0.893 331 N CB 0.085 38.575 38.487 0.004 0.000 0.980 331 N HN 0.467 nan 8.380 nan 0.000 0.439 332 Q N 0.647 120.453 119.800 0.009 0.000 2.046 332 Q HA -0.070 4.270 4.340 0.001 0.000 0.200 332 Q C 1.880 177.888 176.000 0.013 0.000 0.975 332 Q CA 0.935 56.744 55.803 0.010 0.000 0.836 332 Q CB 0.095 28.840 28.738 0.012 0.000 0.896 332 Q HN 0.367 nan 8.270 nan 0.000 0.428 333 I N 0.613 121.193 120.570 0.016 0.000 2.454 333 I HA -0.195 3.976 4.170 0.001 0.000 0.254 333 I C 2.042 178.172 176.117 0.022 0.000 1.156 333 I CA 1.145 62.459 61.300 0.022 0.000 1.433 333 I CB -1.101 36.912 38.000 0.022 0.000 1.082 333 I HN 0.086 nan 8.210 nan 0.000 0.432 334 S N 0.387 116.097 115.700 0.016 0.000 2.357 334 S HA -0.173 4.297 4.470 0.001 0.000 0.221 334 S C 1.952 176.553 174.600 0.002 0.000 1.031 334 S CA 0.917 59.125 58.200 0.013 0.000 0.982 334 S CB -0.283 62.924 63.200 0.011 0.000 0.853 334 S HN 0.477 nan 8.310 nan 0.000 0.458 335 Q N 1.236 121.036 119.800 0.001 0.000 2.096 335 Q HA -0.147 4.194 4.340 0.001 0.000 0.204 335 Q C 2.022 178.016 176.000 -0.008 0.000 0.982 335 Q CA 1.492 57.292 55.803 -0.004 0.000 0.850 335 Q CB -0.408 28.330 28.738 -0.001 0.000 0.901 335 Q HN 0.557 nan 8.270 nan 0.000 0.422 336 I N 0.100 120.669 120.570 -0.003 0.000 2.133 336 I HA -0.240 3.930 4.170 0.001 0.000 0.238 336 I C 2.730 178.818 176.117 -0.048 0.000 1.074 336 I CA 1.196 62.491 61.300 -0.009 0.000 1.342 336 I CB -0.601 37.407 38.000 0.014 0.000 1.053 336 I HN 0.187 nan 8.210 nan 0.000 0.404 337 S N 0.841 116.524 115.700 -0.028 0.000 2.359 337 S HA -0.249 4.221 4.470 0.001 0.000 0.223 337 S C 2.261 176.758 174.600 -0.171 0.000 1.039 337 S CA 1.631 59.793 58.200 -0.064 0.000 1.042 337 S CB -0.265 62.965 63.200 0.049 0.000 0.915 337 S HN 0.257 nan 8.310 nan 0.000 0.439 338 R N 0.270 120.720 120.500 -0.084 0.000 2.083 338 R HA -0.113 4.227 4.340 0.001 0.000 0.237 338 R C 2.008 178.250 176.300 -0.097 0.000 1.137 338 R CA 1.958 58.011 56.100 -0.078 0.000 0.951 338 R CB -0.645 29.636 30.300 -0.031 0.000 0.851 338 R HN 0.473 nan 8.270 nan 0.000 0.434 339 D N 0.445 120.805 120.400 -0.067 0.000 2.117 339 D HA -0.120 4.521 4.640 0.001 0.000 0.197 339 D C 1.927 178.186 176.300 -0.068 0.000 0.987 339 D CA 0.857 54.852 54.000 -0.008 0.000 0.829 339 D CB -0.134 40.682 40.800 0.028 0.000 0.961 339 D HN 0.122 nan 8.370 nan 0.000 0.460 340 L N 0.402 121.488 121.223 -0.228 0.000 2.042 340 L HA -0.213 4.127 4.340 0.001 0.000 0.210 340 L C 2.381 178.911 176.870 -0.567 0.000 1.076 340 L CA 1.245 55.835 54.840 -0.417 0.000 0.749 340 L CB -0.328 41.362 42.059 -0.614 0.000 0.893 340 L HN 0.045 nan 8.230 nan 0.000 0.432 341 K N 0.450 120.472 120.400 -0.630 0.000 2.002 341 K HA -0.218 4.102 4.320 0.001 0.000 0.209 341 K C 2.185 178.661 176.600 -0.208 0.000 1.048 341 K CA 1.415 57.449 56.287 -0.422 0.000 0.930 341 K CB -0.003 32.340 32.500 -0.261 0.000 0.714 341 K HN 0.089 nan 8.250 nan 0.000 0.438 342 K N 0.448 120.775 120.400 -0.121 0.000 2.059 342 K HA -0.251 4.069 4.320 0.001 0.000 0.212 342 K C 2.225 178.758 176.600 -0.112 0.000 1.050 342 K CA 2.203 58.480 56.287 -0.016 0.000 0.927 342 K CB -0.228 32.347 32.500 0.125 0.000 0.714 342 K HN 0.331 nan 8.250 nan 0.000 0.447 343 M N 0.314 119.740 119.600 -0.290 0.000 2.065 343 M HA -0.240 4.240 4.480 0.001 0.000 0.259 343 M C 2.169 178.164 176.300 -0.507 0.000 1.069 343 M CA 2.070 56.894 55.300 -0.794 0.000 1.110 343 M CB -0.207 31.941 32.600 -0.754 0.000 1.328 343 M HN 0.202 nan 8.290 nan 0.000 0.405 344 A N 0.580 123.216 122.820 -0.306 0.000 1.917 344 A HA -0.204 4.116 4.320 0.001 0.000 0.219 344 A C 2.148 179.655 177.584 -0.128 0.000 1.182 344 A CA 1.759 53.689 52.037 -0.177 0.000 0.633 344 A CB -0.733 18.220 19.000 -0.078 0.000 0.819 344 A HN 0.535 nan 8.150 nan 0.000 0.448 345 R N -0.865 119.571 120.500 -0.107 0.000 2.062 345 R HA -0.089 4.251 4.340 0.001 0.000 0.231 345 R C 2.106 178.376 176.300 -0.049 0.000 1.136 345 R CA 1.693 57.762 56.100 -0.052 0.000 0.948 345 R CB -0.544 29.741 30.300 -0.024 0.000 0.845 345 R HN 0.770 nan 8.270 nan 0.000 0.430 346 E N -0.076 120.087 120.200 -0.062 0.000 2.371 346 E HA -0.073 4.278 4.350 0.001 0.000 0.194 346 E C 1.212 177.785 176.600 -0.044 0.000 1.012 346 E CA 0.279 56.678 56.400 -0.002 0.000 0.860 346 E CB 0.305 30.079 29.700 0.123 0.000 0.811 346 E HN -0.013 nan 8.360 nan 0.000 0.502 347 L N 0.348 121.466 121.223 -0.175 0.000 2.638 347 L HA 0.140 4.481 4.340 0.001 0.000 0.232 347 L C -0.311 176.487 176.870 -0.121 0.000 1.099 347 L CA 0.522 55.249 54.840 -0.188 0.000 0.883 347 L CB 0.612 42.424 42.059 -0.412 0.000 1.136 347 L HN -0.018 nan 8.230 nan 0.000 0.492 348 D N 0.241 120.581 120.400 -0.100 0.000 2.760 348 D HA -0.141 4.500 4.640 0.001 0.000 0.244 348 D C -0.607 175.662 176.300 -0.052 0.000 1.123 348 D CA 1.097 55.065 54.000 -0.054 0.000 0.719 348 D CB -0.677 40.107 40.800 -0.025 0.000 1.045 348 D HN 0.135 nan 8.370 nan 0.000 0.426 349 V N -3.064 116.807 119.914 -0.073 0.000 2.925 349 V HA 0.722 4.843 4.120 0.001 0.000 0.311 349 V C 0.526 176.600 176.094 -0.033 0.000 1.104 349 V CA -1.152 61.117 62.300 -0.052 0.000 0.954 349 V CB 2.273 34.048 31.823 -0.081 0.000 1.022 349 V HN -0.058 nan 8.190 nan 0.000 0.427 350 V N 3.159 123.074 119.914 0.001 0.000 2.485 350 V HA 0.223 4.343 4.120 0.001 0.000 0.287 350 V C 0.314 176.405 176.094 -0.005 0.000 1.022 350 V CA 0.018 62.326 62.300 0.013 0.000 1.067 350 V CB 0.896 32.748 31.823 0.049 0.000 0.967 350 V HN 0.703 nan 8.190 nan 0.000 0.479 351 V N 7.408 127.332 119.914 0.017 0.000 2.311 351 V HA 0.424 4.544 4.120 0.001 0.000 0.275 351 V C 0.034 176.158 176.094 0.050 0.000 1.022 351 V CA -0.255 62.087 62.300 0.070 0.000 0.830 351 V CB 1.146 33.053 31.823 0.139 0.000 1.012 351 V HN 0.661 nan 8.190 nan 0.000 0.452 352 I N 4.421 124.972 120.570 -0.033 0.000 2.339 352 I HA 0.698 4.869 4.170 0.001 0.000 0.290 352 I C 0.346 176.441 176.117 -0.037 0.000 0.994 352 I CA -0.360 60.862 61.300 -0.131 0.000 1.191 352 I CB 1.640 39.540 38.000 -0.167 0.000 1.343 352 I HN 0.627 nan 8.210 nan 0.000 0.458 353 A N 7.422 130.192 122.820 -0.084 0.000 2.311 353 A HA 0.685 5.005 4.320 0.001 0.000 0.306 353 A C -0.763 176.802 177.584 -0.031 0.000 1.189 353 A CA -0.540 51.504 52.037 0.013 0.000 0.791 353 A CB 0.754 19.846 19.000 0.153 0.000 1.172 353 A HN 0.533 nan 8.150 nan 0.000 0.481 354 L N 1.728 122.970 121.223 0.032 0.000 2.426 354 L HA 0.535 4.875 4.340 0.001 0.000 0.271 354 L C 0.985 177.856 176.870 0.002 0.000 1.169 354 L CA 1.012 55.876 54.840 0.041 0.000 0.836 354 L CB 1.195 43.323 42.059 0.115 0.000 1.112 354 L HN 0.770 nan 8.230 nan 0.000 0.465 355 S N 1.126 116.805 115.700 -0.036 0.000 2.794 355 S HA 0.755 5.226 4.470 0.001 0.000 0.299 355 S C -1.446 173.072 174.600 -0.136 0.000 1.179 355 S CA -0.707 57.430 58.200 -0.106 0.000 0.838 355 S CB 1.540 64.711 63.200 -0.048 0.000 1.206 355 S HN 0.633 nan 8.310 nan 0.000 0.523 356 Q N 1.057 120.755 119.800 -0.170 0.000 2.413 356 Q HA 0.712 5.052 4.340 0.001 0.000 0.276 356 Q C -1.420 174.542 176.000 -0.063 0.000 1.099 356 Q CA -0.996 54.728 55.803 -0.132 0.000 0.814 356 Q CB 1.568 30.176 28.738 -0.216 0.000 1.379 356 Q HN 0.592 nan 8.270 nan 0.000 0.436 357 L N 1.142 122.337 121.223 -0.047 0.000 2.331 357 L HA 0.409 4.749 4.340 0.001 0.000 0.275 357 L C 0.350 177.190 176.870 -0.050 0.000 1.022 357 L CA -1.060 53.744 54.840 -0.060 0.000 0.812 357 L CB 1.974 43.966 42.059 -0.112 0.000 1.257 357 L HN 0.802 nan 8.230 nan 0.000 0.435 358 S N 1.233 116.901 115.700 -0.054 0.000 2.599 358 S HA -0.096 4.374 4.470 0.001 0.000 0.303 358 S C 1.290 175.876 174.600 -0.024 0.000 1.267 358 S CA 0.046 58.224 58.200 -0.036 0.000 1.055 358 S CB 0.251 63.426 63.200 -0.041 0.000 0.790 358 S HN 0.695 nan 8.310 nan 0.000 0.500 359 R N 2.940 123.437 120.500 -0.004 0.000 2.341 359 R HA -0.079 4.262 4.340 0.001 0.000 0.213 359 R C 1.971 178.277 176.300 0.009 0.000 1.082 359 R CA 1.433 57.543 56.100 0.016 0.000 1.017 359 R CB -0.162 30.152 30.300 0.024 0.000 0.860 359 R HN 0.826 nan 8.270 nan 0.000 0.473 360 Q N -0.161 119.632 119.800 -0.012 0.000 2.472 360 Q HA -0.033 4.307 4.340 0.001 0.000 0.208 360 Q C 1.454 177.431 176.000 -0.038 0.000 0.958 360 Q CA 0.430 56.220 55.803 -0.022 0.000 0.932 360 Q CB 0.417 29.138 28.738 -0.029 0.000 1.007 360 Q HN 0.255 nan 8.270 nan 0.000 0.508 361 V N 0.880 120.767 119.914 -0.045 0.000 2.515 361 V HA -0.209 3.912 4.120 0.001 0.000 0.250 361 V C 1.395 177.443 176.094 -0.075 0.000 1.058 361 V CA 1.771 64.025 62.300 -0.077 0.000 1.064 361 V CB -0.265 31.508 31.823 -0.084 0.000 0.675 361 V HN 0.375 nan 8.190 nan 0.000 0.461 362 E N -0.269 119.924 120.200 -0.011 0.000 2.502 362 E HA -0.105 4.246 4.350 0.001 0.000 0.194 362 E C 1.379 177.976 176.600 -0.006 0.000 1.062 362 E CA 0.013 56.422 56.400 0.015 0.000 0.867 362 E CB 0.106 29.896 29.700 0.150 0.000 0.888 362 E HN 0.400 nan 8.360 nan 0.000 0.510 363 Q N 1.193 120.979 119.800 -0.024 0.000 2.225 363 Q HA 0.154 4.494 4.340 0.001 0.000 0.259 363 Q C -0.612 175.363 176.000 -0.042 0.000 0.872 363 Q CA -0.038 55.752 55.803 -0.023 0.000 1.042 363 Q CB 0.116 28.846 28.738 -0.014 0.000 1.142 363 Q HN 0.011 nan 8.270 nan 0.000 0.463 364 R N -1.271 119.189 120.500 -0.066 0.000 2.950 364 R HA 0.391 4.731 4.340 0.001 0.000 0.253 364 R C 0.404 176.655 176.300 -0.082 0.000 1.168 364 R CA -0.617 55.438 56.100 -0.075 0.000 1.014 364 R CB 0.812 31.055 30.300 -0.095 0.000 1.228 364 R HN 0.122 nan 8.270 nan 0.000 0.487 365 Q N 0.105 119.860 119.800 -0.075 0.000 2.123 365 Q HA -0.024 4.317 4.340 0.001 0.000 0.196 365 Q C -0.306 175.640 176.000 -0.090 0.000 0.958 365 Q CA 0.911 56.673 55.803 -0.067 0.000 0.841 365 Q CB 0.235 28.943 28.738 -0.049 0.000 0.915 365 Q HN 0.339 nan 8.270 nan 0.000 0.455 366 D N 0.741 121.073 120.400 -0.113 0.000 2.396 366 D HA 0.041 4.681 4.640 0.001 0.000 0.225 366 D C -0.017 176.149 176.300 -0.223 0.000 1.121 366 D CA -0.158 53.750 54.000 -0.153 0.000 0.853 366 D CB 0.702 41.416 40.800 -0.144 0.000 1.043 366 D HN -0.131 nan 8.370 nan 0.000 0.500 367 K N 2.848 123.083 120.400 -0.276 0.000 2.569 367 K HA 0.019 4.339 4.320 0.001 0.000 0.193 367 K C 0.534 176.905 176.600 -0.381 0.000 1.026 367 K CA -0.105 55.963 56.287 -0.366 0.000 1.093 367 K CB -0.163 31.925 32.500 -0.687 0.000 0.849 367 K HN 0.250 nan 8.250 nan 0.000 0.509 368 R N 2.464 122.661 120.500 -0.506 0.000 2.267 368 R HA 0.120 4.460 4.340 0.001 0.000 0.319 368 R C -2.372 173.712 176.300 -0.361 0.000 1.067 368 R CA -1.638 54.101 56.100 -0.602 0.000 0.936 368 R CB 0.397 30.367 30.300 -0.550 0.000 1.006 368 R HN -0.073 nan 8.270 nan 0.000 0.452 369 P HA 0.023 nan 4.420 nan 0.000 0.271 369 P C -0.665 176.333 177.300 -0.504 0.000 1.216 369 P CA 0.194 62.986 63.100 -0.513 0.000 0.776 369 P CB 0.853 32.106 31.700 -0.745 0.000 0.881 370 M N 0.880 120.196 119.600 -0.473 0.000 2.775 370 M HA 0.422 4.902 4.480 0.001 0.000 0.296 370 M C 0.131 176.355 176.300 -0.128 0.000 1.248 370 M CA -0.775 54.418 55.300 -0.178 0.000 0.800 370 M CB 0.604 33.153 32.600 -0.085 0.000 1.765 370 M HN -0.099 nan 8.290 nan 0.000 0.472 371 L N 0.977 122.290 121.223 0.151 0.000 2.046 371 L HA -0.115 4.226 4.340 0.001 0.000 0.208 371 L C 2.897 179.815 176.870 0.080 0.000 1.077 371 L CA 2.372 57.346 54.840 0.223 0.000 0.747 371 L CB -0.936 41.217 42.059 0.157 0.000 0.896 371 L HN 1.032 nan 8.230 nan 0.000 0.432 372 S N -1.435 114.273 115.700 0.012 0.000 2.465 372 S HA -0.192 4.278 4.470 0.001 0.000 0.241 372 S C 1.538 176.115 174.600 -0.039 0.000 1.000 372 S CA 1.214 59.408 58.200 -0.011 0.000 0.964 372 S CB -0.565 62.622 63.200 -0.022 0.000 0.763 372 S HN 0.421 nan 8.310 nan 0.000 0.512 373 D N 1.427 121.771 120.400 -0.093 0.000 2.348 373 D HA 0.093 4.734 4.640 0.001 0.000 0.216 373 D C 0.327 176.579 176.300 -0.080 0.000 0.970 373 D CA 0.308 54.231 54.000 -0.128 0.000 0.889 373 D CB -0.285 40.363 40.800 -0.253 0.000 0.912 373 D HN 0.452 nan 8.370 nan 0.000 0.524 374 L N 1.970 123.180 121.223 -0.021 0.000 2.617 374 L HA 0.059 4.399 4.340 0.001 0.000 0.282 374 L C 1.809 178.681 176.870 0.004 0.000 1.174 374 L CA -0.196 54.656 54.840 0.019 0.000 1.016 374 L CB 0.271 42.374 42.059 0.074 0.000 1.337 374 L HN -0.097 nan 8.230 nan 0.000 0.460 375 R N 2.167 122.661 120.500 -0.010 0.000 2.343 375 R HA -0.215 4.126 4.340 0.001 0.000 0.182 375 R C 1.788 178.088 176.300 -0.001 0.000 0.893 375 R CA 2.251 58.345 56.100 -0.010 0.000 1.022 375 R CB 0.048 30.339 30.300 -0.014 0.000 0.658 375 R HN 0.703 nan 8.270 nan 0.000 0.521 376 E N 1.058 121.258 120.200 0.000 0.000 2.033 376 E HA -0.144 4.206 4.350 0.001 0.000 0.199 376 E C 0.802 177.409 176.600 0.011 0.000 1.011 376 E CA 1.365 57.767 56.400 0.005 0.000 0.815 376 E CB -0.906 28.797 29.700 0.004 0.000 0.755 376 E HN 0.460 nan 8.360 nan 0.000 0.451 377 S N 0.391 116.100 115.700 0.015 0.000 2.811 377 S HA 0.170 4.640 4.470 0.001 0.000 0.325 377 S C 1.055 175.672 174.600 0.028 0.000 1.224 377 S CA -0.230 57.985 58.200 0.026 0.000 1.125 377 S CB 0.719 63.941 63.200 0.035 0.000 0.867 377 S HN 0.441 nan 8.310 nan 0.000 0.512 378 G N 2.288 111.103 108.800 0.026 0.000 2.692 378 G HA2 -0.015 3.945 3.960 0.001 0.000 0.209 378 G HA3 -0.015 3.945 3.960 0.001 0.000 0.209 378 G C 1.020 175.939 174.900 0.032 0.000 1.166 378 G CA -0.135 44.980 45.100 0.025 0.000 0.844 378 G HN 0.634 nan 8.290 nan 0.000 0.596 379 Q N 0.304 120.123 119.800 0.031 0.000 2.518 379 Q HA 0.188 4.529 4.340 0.001 0.000 0.217 379 Q C 1.755 177.788 176.000 0.055 0.000 0.974 379 Q CA 0.018 55.842 55.803 0.035 0.000 0.971 379 Q CB -0.246 28.507 28.738 0.024 0.000 0.988 379 Q HN 0.352 nan 8.270 nan 0.000 0.536 380 L N 0.069 121.331 121.223 0.065 0.000 2.115 380 L HA -0.050 4.290 4.340 0.001 0.000 0.200 380 L C 1.799 178.728 176.870 0.098 0.000 1.094 380 L CA 2.277 57.176 54.840 0.099 0.000 0.769 380 L CB -1.105 41.003 42.059 0.082 0.000 0.931 380 L HN 0.543 nan 8.230 nan 0.000 0.455 381 E N -0.766 119.473 120.200 0.066 0.000 2.273 381 E HA -0.302 4.048 4.350 0.001 0.000 0.198 381 E C 1.826 178.454 176.600 0.048 0.000 1.002 381 E CA 1.551 57.979 56.400 0.047 0.000 0.828 381 E CB -0.313 29.417 29.700 0.050 0.000 0.747 381 E HN 0.604 nan 8.360 nan 0.000 0.491 382 Q N 0.163 119.997 119.800 0.057 0.000 2.137 382 Q HA -0.069 4.272 4.340 0.001 0.000 0.198 382 Q C 1.238 177.281 176.000 0.072 0.000 0.960 382 Q CA 1.273 57.108 55.803 0.053 0.000 0.847 382 Q CB 0.329 29.093 28.738 0.042 0.000 0.915 382 Q HN 0.307 nan 8.270 nan 0.000 0.448 383 D N -0.116 120.348 120.400 0.106 0.000 2.350 383 D HA 0.116 4.756 4.640 0.001 0.000 0.213 383 D C -0.243 176.235 176.300 0.296 0.000 1.031 383 D CA 0.138 54.225 54.000 0.145 0.000 0.861 383 D CB 0.318 41.175 40.800 0.094 0.000 0.926 383 D HN 0.127 nan 8.370 nan 0.000 0.520 384 A N 0.655 123.604 122.820 0.216 0.000 2.327 384 A HA 0.267 4.588 4.320 0.001 0.000 0.283 384 A C 0.487 178.076 177.584 0.008 0.000 1.127 384 A CA -0.350 51.735 52.037 0.080 0.000 0.810 384 A CB 0.864 19.786 19.000 -0.130 0.000 1.066 384 A HN -0.204 nan 8.150 nan 0.000 0.492 385 D N 0.622 120.993 120.400 -0.049 0.000 2.338 385 D HA 0.148 4.788 4.640 0.001 0.000 0.224 385 D C 0.138 176.366 176.300 -0.120 0.000 0.967 385 D CA 1.257 55.237 54.000 -0.033 0.000 0.896 385 D CB 0.183 40.989 40.800 0.009 0.000 1.028 385 D HN 0.494 nan 8.370 nan 0.000 0.493 386 I N 1.765 122.195 120.570 -0.233 0.000 2.782 386 I HA 0.243 4.413 4.170 0.001 0.000 0.279 386 I C -0.579 175.344 176.117 -0.322 0.000 1.247 386 I CA -0.415 60.708 61.300 -0.294 0.000 1.062 386 I CB 1.352 39.150 38.000 -0.337 0.000 1.421 386 I HN -0.244 nan 8.210 nan 0.000 0.558 387 I N 5.184 125.562 120.570 -0.321 0.000 2.581 387 I HA 0.023 4.193 4.170 0.001 0.000 0.285 387 I C 0.540 176.327 176.117 -0.550 0.000 1.129 387 I CA 0.471 61.501 61.300 -0.450 0.000 1.397 387 I CB 0.240 37.968 38.000 -0.454 0.000 1.399 387 I HN 0.613 nan 8.210 nan 0.000 0.537 388 E N 7.102 126.988 120.200 -0.523 0.000 2.220 388 E HA 0.436 4.786 4.350 0.001 0.000 0.256 388 E C -1.313 175.053 176.600 -0.389 0.000 0.881 388 E CA -0.738 55.414 56.400 -0.414 0.000 0.766 388 E CB 1.090 30.687 29.700 -0.172 0.000 1.187 388 E HN 0.190 nan 8.360 nan 0.000 0.419 389 F N 2.050 121.945 119.950 -0.092 0.000 2.371 389 F HA 0.365 4.892 4.527 0.001 0.000 0.329 389 F C 0.077 175.793 175.800 -0.140 0.000 1.107 389 F CA -0.964 56.978 58.000 -0.096 0.000 1.137 389 F CB 0.512 39.472 39.000 -0.067 0.000 1.214 389 F HN 0.388 nan 8.300 nan 0.000 0.536 390 L N 2.292 123.551 121.223 0.060 0.000 2.325 390 L HA 0.425 4.765 4.340 0.001 0.000 0.278 390 L C -1.301 175.612 176.870 0.071 0.000 1.023 390 L CA -0.843 53.946 54.840 -0.086 0.000 0.811 390 L CB 1.365 43.277 42.059 -0.246 0.000 1.249 390 L HN 0.532 nan 8.230 nan 0.000 0.431 391 Y N 2.848 123.093 120.300 -0.092 0.000 2.307 391 Y HA 0.491 5.041 4.550 0.001 0.000 0.323 391 Y C -0.651 175.238 175.900 -0.018 0.000 1.100 391 Y CA -0.800 57.287 58.100 -0.021 0.000 1.140 391 Y CB 1.071 39.536 38.460 0.008 0.000 1.159 391 Y HN 0.514 nan 8.280 nan 0.000 0.436 392 R N 4.188 124.391 120.500 -0.495 0.000 2.198 392 R HA 0.122 4.462 4.340 0.001 0.000 0.339 392 R C 0.233 176.154 176.300 -0.632 0.000 1.020 392 R CA -0.262 55.575 56.100 -0.439 0.000 0.864 392 R CB 0.870 30.986 30.300 -0.305 0.000 1.105 392 R HN 0.815 nan 8.270 nan 0.000 0.463 393 D N 1.813 121.925 120.400 -0.480 0.000 2.183 393 D HA -0.151 4.489 4.640 0.001 0.000 0.203 393 D C 0.805 177.077 176.300 -0.046 0.000 0.969 393 D CA 1.169 55.025 54.000 -0.241 0.000 0.842 393 D CB 0.360 41.199 40.800 0.065 0.000 0.957 393 D HN 0.562 nan 8.370 nan 0.000 0.484 394 D N -1.065 119.305 120.400 -0.051 0.000 2.332 394 D HA -0.151 4.489 4.640 0.001 0.000 0.244 394 D C 1.252 177.538 176.300 -0.022 0.000 1.136 394 D CA 0.016 54.006 54.000 -0.016 0.000 0.884 394 D CB -0.637 40.159 40.800 -0.006 0.000 0.906 394 D HN 0.395 nan 8.370 nan 0.000 0.520 395 Y N 0.104 120.268 120.300 -0.227 0.000 2.396 395 Y HA 0.059 4.609 4.550 0.001 0.000 0.292 395 Y C 1.121 176.795 175.900 -0.376 0.000 1.128 395 Y CA 0.722 58.603 58.100 -0.366 0.000 1.194 395 Y CB 0.054 38.154 38.460 -0.599 0.000 1.124 395 Y HN -0.169 nan 8.280 nan 0.000 0.543 396 Y N -0.597 119.654 120.300 -0.083 0.000 2.510 396 Y HA 0.164 4.715 4.550 0.001 0.000 0.273 396 Y C 0.142 175.993 175.900 -0.082 0.000 1.119 396 Y CA 0.357 58.391 58.100 -0.111 0.000 1.286 396 Y CB 0.370 38.853 38.460 0.039 0.000 1.061 396 Y HN -0.093 nan 8.280 nan 0.000 0.542 397 D N -0.215 120.226 120.400 0.069 0.000 2.549 397 D HA 0.187 4.827 4.640 0.001 0.000 0.251 397 D C 0.364 176.660 176.300 -0.007 0.000 1.153 397 D CA -0.235 53.788 54.000 0.039 0.000 0.861 397 D CB 1.370 42.213 40.800 0.072 0.000 1.207 397 D HN -0.152 nan 8.370 nan 0.000 0.543 398 K N 1.762 122.147 120.400 -0.024 0.000 2.365 398 K HA -0.007 4.314 4.320 0.001 0.000 0.199 398 K C -0.011 176.581 176.600 -0.014 0.000 1.045 398 K CA 0.660 56.928 56.287 -0.031 0.000 0.962 398 K CB 0.409 32.886 32.500 -0.038 0.000 0.759 398 K HN 0.501 nan 8.250 nan 0.000 0.469 399 E N 1.372 121.571 120.200 -0.002 0.000 3.406 399 E HA 0.074 4.424 4.350 0.001 0.000 0.210 399 E C -0.923 175.685 176.600 0.014 0.000 1.167 399 E CA -0.304 56.098 56.400 0.004 0.000 1.132 399 E CB 0.902 30.603 29.700 0.003 0.000 1.309 399 E HN 0.035 nan 8.360 nan 0.000 0.424 400 S N -0.061 115.650 115.700 0.017 0.000 2.554 400 S HA 0.211 4.681 4.470 0.001 0.000 0.278 400 S C 0.835 175.450 174.600 0.025 0.000 1.242 400 S CA -0.798 57.420 58.200 0.030 0.000 1.051 400 S CB 1.582 64.804 63.200 0.036 0.000 0.986 400 S HN 0.312 nan 8.310 nan 0.000 0.502 401 E N 1.492 121.710 120.200 0.031 0.000 2.418 401 E HA -0.007 4.343 4.350 0.001 0.000 0.197 401 E C -0.125 176.492 176.600 0.029 0.000 1.026 401 E CA 0.479 56.895 56.400 0.027 0.000 0.862 401 E CB 0.061 29.778 29.700 0.028 0.000 0.799 401 E HN 0.557 nan 8.360 nan 0.000 0.518 402 S N 1.536 117.257 115.700 0.036 0.000 2.497 402 S HA 0.116 4.586 4.470 0.001 0.000 0.176 402 S C -0.189 174.426 174.600 0.026 0.000 1.445 402 S CA -0.473 57.749 58.200 0.037 0.000 1.092 402 S CB 0.308 63.540 63.200 0.053 0.000 1.216 402 S HN 0.111 nan 8.310 nan 0.000 0.486 403 K N 2.540 122.951 120.400 0.018 0.000 2.402 403 K HA 0.064 4.384 4.320 0.001 0.000 0.285 403 K C -0.030 176.575 176.600 0.009 0.000 1.054 403 K CA 0.308 56.600 56.287 0.008 0.000 1.001 403 K CB -0.260 32.241 32.500 0.000 0.000 0.946 403 K HN 0.594 nan 8.250 nan 0.000 0.473 404 N N 3.099 121.808 118.700 0.014 0.000 2.756 404 N HA -0.170 4.570 4.740 0.001 0.000 0.248 404 N C -1.187 174.355 175.510 0.054 0.000 1.062 404 N CA 0.095 53.163 53.050 0.030 0.000 0.696 404 N CB -0.447 38.026 38.487 -0.023 0.000 0.946 404 N HN 0.402 nan 8.380 nan 0.000 0.548 405 I N 1.583 122.181 120.570 0.048 0.000 2.439 405 I HA 0.266 4.437 4.170 0.001 0.000 0.283 405 I C 0.386 176.522 176.117 0.031 0.000 1.023 405 I CA -0.560 60.772 61.300 0.053 0.000 1.100 405 I CB 1.563 39.592 38.000 0.049 0.000 1.238 405 I HN -0.200 nan 8.210 nan 0.000 0.445 406 V N 6.839 126.779 119.914 0.044 0.000 2.498 406 V HA 0.223 4.344 4.120 0.001 0.000 0.279 406 V C 0.540 176.640 176.094 0.010 0.000 1.048 406 V CA -0.616 61.679 62.300 -0.009 0.000 0.967 406 V CB 1.309 33.137 31.823 0.008 0.000 0.988 406 V HN 0.784 nan 8.190 nan 0.000 0.473 407 E N 4.510 124.724 120.200 0.024 0.000 2.102 407 E HA 0.489 4.839 4.350 0.001 0.000 0.263 407 E C -1.135 175.445 176.600 -0.033 0.000 0.894 407 E CA -0.755 55.662 56.400 0.027 0.000 0.746 407 E CB 1.648 31.409 29.700 0.101 0.000 1.129 407 E HN 0.351 nan 8.360 nan 0.000 0.416 408 V N 5.630 125.463 119.914 -0.135 0.000 2.446 408 V HA 0.084 4.205 4.120 0.001 0.000 0.276 408 V C 0.281 176.329 176.094 -0.077 0.000 1.030 408 V CA 0.051 62.231 62.300 -0.200 0.000 1.033 408 V CB -0.124 31.529 31.823 -0.285 0.000 0.993 408 V HN 0.706 nan 8.190 nan 0.000 0.477 409 I N 6.436 126.982 120.570 -0.040 0.000 2.337 409 I HA 0.318 4.488 4.170 0.001 0.000 0.285 409 I C -0.334 175.752 176.117 -0.052 0.000 1.041 409 I CA -0.541 60.762 61.300 0.005 0.000 1.199 409 I CB 1.138 39.193 38.000 0.092 0.000 1.370 409 I HN 0.405 nan 8.210 nan 0.000 0.470 410 I N 5.545 126.085 120.570 -0.049 0.000 2.389 410 I HA 0.069 4.240 4.170 0.001 0.000 0.295 410 I C 1.337 177.417 176.117 -0.063 0.000 1.117 410 I CA 0.670 61.922 61.300 -0.080 0.000 1.317 410 I CB 1.122 39.114 38.000 -0.012 0.000 1.431 410 I HN 0.657 nan 8.210 nan 0.000 0.521 411 A N 6.144 128.877 122.820 -0.145 0.000 2.147 411 A HA 0.161 4.481 4.320 0.001 0.000 0.211 411 A C 1.006 178.563 177.584 -0.045 0.000 1.160 411 A CA 0.368 52.371 52.037 -0.056 0.000 0.781 411 A CB 0.079 19.080 19.000 0.002 0.000 0.842 411 A HN 0.569 nan 8.150 nan 0.000 0.475 412 K N 0.093 120.441 120.400 -0.087 0.000 2.581 412 K HA 0.347 4.667 4.320 0.001 0.000 0.249 412 K C -2.092 174.509 176.600 0.003 0.000 0.966 412 K CA -0.587 55.681 56.287 -0.031 0.000 0.811 412 K CB 1.014 33.479 32.500 -0.058 0.000 1.223 412 K HN 0.216 nan 8.250 nan 0.000 0.438 413 H N 4.183 123.240 119.070 -0.021 0.000 2.906 413 H HA 0.272 4.828 4.556 0.001 0.000 0.324 413 H C 0.035 175.369 175.328 0.009 0.000 0.973 413 H CA -0.487 55.561 56.048 0.001 0.000 1.321 413 H CB 1.457 31.230 29.762 0.019 0.000 1.535 413 H HN 0.750 nan 8.280 nan 0.000 0.518 414 R N 2.120 122.796 120.500 0.293 0.000 2.073 414 R HA -0.071 4.269 4.340 0.001 0.000 0.229 414 R C -0.018 176.352 176.300 0.117 0.000 1.120 414 R CA 1.840 58.033 56.100 0.155 0.000 0.967 414 R CB 0.331 30.697 30.300 0.111 0.000 0.862 414 R HN 0.634 nan 8.270 nan 0.000 0.436 415 D N -1.609 118.894 120.400 0.171 0.000 2.463 415 D HA 0.219 4.860 4.640 0.001 0.000 0.224 415 D C 0.249 176.398 176.300 -0.253 0.000 1.174 415 D CA -0.274 53.732 54.000 0.010 0.000 0.829 415 D CB 1.030 41.873 40.800 0.072 0.000 0.993 415 D HN 0.210 nan 8.370 nan 0.000 0.497 416 G N -0.096 108.368 108.800 -0.561 0.000 2.706 416 G HA2 0.559 4.519 3.960 0.001 0.000 0.307 416 G HA3 0.559 4.519 3.960 0.001 0.000 0.307 416 G C -3.127 171.535 174.900 -0.396 0.000 1.307 416 G CA -1.206 43.395 45.100 -0.832 0.000 0.790 416 G HN -0.014 nan 8.290 nan 0.000 0.503 417 P HA 0.570 nan 4.420 nan 0.000 0.283 417 P C 0.218 177.564 177.300 0.078 0.000 1.278 417 P CA -0.524 62.559 63.100 -0.028 0.000 0.834 417 P CB 1.852 33.547 31.700 -0.009 0.000 1.150 418 V N -3.305 116.647 119.914 0.064 0.000 3.488 418 V HA 0.997 5.118 4.120 0.001 0.000 0.291 418 V C 0.341 176.466 176.094 0.051 0.000 1.163 418 V CA -0.139 62.202 62.300 0.069 0.000 0.971 418 V CB 0.135 31.986 31.823 0.046 0.000 1.245 418 V HN 1.049 nan 8.190 nan 0.000 0.456 419 G N -0.979 107.844 108.800 0.037 0.000 2.347 419 G HA2 0.330 4.290 3.960 0.001 0.000 0.477 419 G HA3 0.330 4.290 3.960 0.001 0.000 0.477 419 G C -0.741 174.172 174.900 0.023 0.000 1.349 419 G CA -0.286 44.831 45.100 0.028 0.000 1.000 419 G HN 1.104 nan 8.290 nan 0.000 0.605 420 T N 0.138 114.702 114.554 0.018 0.000 2.794 420 T HA 0.637 4.987 4.350 0.001 0.000 0.280 420 T C -0.012 174.697 174.700 0.014 0.000 0.987 420 T CA -0.453 61.654 62.100 0.013 0.000 0.993 420 T CB 1.761 70.637 68.868 0.013 0.000 0.939 420 T HN 0.890 nan 8.240 nan 0.000 0.449 421 V N 2.933 122.849 119.914 0.003 0.000 2.495 421 V HA 0.491 4.612 4.120 0.001 0.000 0.298 421 V C 0.039 176.127 176.094 -0.009 0.000 1.031 421 V CA -0.775 61.526 62.300 0.003 0.000 0.871 421 V CB 2.001 33.825 31.823 0.001 0.000 0.988 421 V HN 0.953 nan 8.190 nan 0.000 0.432 422 S N 5.673 121.380 115.700 0.012 0.000 2.489 422 S HA 0.811 5.282 4.470 0.001 0.000 0.291 422 S C -0.559 174.061 174.600 0.034 0.000 1.151 422 S CA -0.495 57.719 58.200 0.024 0.000 1.082 422 S CB 0.950 64.175 63.200 0.041 0.000 1.019 422 S HN 0.502 nan 8.310 nan 0.000 0.492 423 L N 1.669 122.923 121.223 0.051 0.000 2.409 423 L HA 0.711 5.051 4.340 0.001 0.000 0.262 423 L C -0.228 176.734 176.870 0.154 0.000 0.992 423 L CA -1.124 53.785 54.840 0.115 0.000 0.817 423 L CB 1.851 43.977 42.059 0.112 0.000 1.350 423 L HN 0.682 nan 8.230 nan 0.000 0.411 424 A N 1.895 124.807 122.820 0.154 0.000 2.309 424 A HA 0.478 4.798 4.320 0.001 0.000 0.290 424 A C -1.009 176.616 177.584 0.068 0.000 1.206 424 A CA -0.068 52.029 52.037 0.100 0.000 0.850 424 A CB -0.024 19.017 19.000 0.069 0.000 1.118 424 A HN 0.471 nan 8.150 nan 0.000 0.523 425 F N 5.276 125.114 119.950 -0.187 0.000 2.391 425 F HA 0.469 4.996 4.527 0.001 0.000 0.359 425 F C -0.233 175.384 175.800 -0.306 0.000 1.122 425 F CA -1.575 56.166 58.000 -0.433 0.000 1.120 425 F CB 0.810 39.541 39.000 -0.449 0.000 1.142 425 F HN 0.411 nan 8.300 nan 0.000 0.483 426 I N 7.877 127.929 120.570 -0.862 0.000 2.256 426 I HA 0.124 4.295 4.170 0.001 0.000 0.294 426 I C 1.122 176.551 176.117 -1.147 0.000 1.127 426 I CA -0.175 60.664 61.300 -0.769 0.000 1.247 426 I CB 0.628 38.364 38.000 -0.440 0.000 1.460 426 I HN 0.700 nan 8.210 nan 0.000 0.511 427 K N 3.493 123.247 120.400 -1.076 0.000 2.173 427 K HA -0.202 4.118 4.320 0.001 0.000 0.207 427 K C 1.284 177.576 176.600 -0.513 0.000 1.046 427 K CA 1.587 57.394 56.287 -0.801 0.000 0.929 427 K CB 0.206 32.517 32.500 -0.314 0.000 0.720 427 K HN 0.581 nan 8.250 nan 0.000 0.453 428 E N -0.671 119.176 120.200 -0.588 0.000 2.230 428 E HA -0.097 4.254 4.350 0.001 0.000 0.192 428 E C 1.010 177.419 176.600 -0.318 0.000 0.987 428 E CA 0.840 56.940 56.400 -0.499 0.000 0.841 428 E CB 0.181 29.466 29.700 -0.692 0.000 0.783 428 E HN 0.525 nan 8.360 nan 0.000 0.481 429 Y N -0.883 119.301 120.300 -0.194 0.000 2.500 429 Y HA 0.311 4.861 4.550 0.001 0.000 0.246 429 Y C 1.322 177.161 175.900 -0.102 0.000 1.146 429 Y CA -0.305 57.720 58.100 -0.124 0.000 1.230 429 Y CB 1.240 39.638 38.460 -0.103 0.000 1.214 429 Y HN 0.013 nan 8.280 nan 0.000 0.526 430 G N 2.159 110.897 108.800 -0.103 0.000 2.305 430 G HA2 -0.314 3.646 3.960 0.001 0.000 0.287 430 G HA3 -0.314 3.646 3.960 0.001 0.000 0.287 430 G C -0.438 174.538 174.900 0.127 0.000 1.036 430 G CA 0.331 45.444 45.100 0.020 0.000 0.887 430 G HN 0.377 nan 8.290 nan 0.000 0.505 431 N N -0.728 117.947 118.700 -0.042 0.000 2.370 431 N HA 0.748 5.489 4.740 0.001 0.000 0.303 431 N C -0.762 174.768 175.510 0.034 0.000 1.103 431 N CA -0.697 52.433 53.050 0.133 0.000 0.848 431 N CB 0.873 39.448 38.487 0.147 0.000 1.235 431 N HN 0.004 nan 8.380 nan 0.000 0.496 432 F N 0.879 121.014 119.950 0.308 0.000 2.482 432 F HA 0.464 4.991 4.527 0.001 0.000 0.331 432 F C 0.174 176.174 175.800 0.333 0.000 1.115 432 F CA -0.772 57.455 58.000 0.379 0.000 0.955 432 F CB 1.714 41.045 39.000 0.551 0.000 1.136 432 F HN -0.003 nan 8.300 nan 0.000 0.452 433 V N 3.106 123.247 119.914 0.378 0.000 2.667 433 V HA 0.362 4.482 4.120 0.001 0.000 0.308 433 V C -0.174 176.084 176.094 0.274 0.000 1.048 433 V CA -1.223 61.241 62.300 0.273 0.000 0.928 433 V CB 1.758 33.673 31.823 0.154 0.000 1.004 433 V HN 0.654 nan 8.190 nan 0.000 0.444 434 N N 2.804 121.647 118.700 0.238 0.000 2.467 434 N HA 0.607 5.347 4.740 0.001 0.000 0.262 434 N C -0.613 174.976 175.510 0.131 0.000 1.234 434 N CA -0.209 52.962 53.050 0.202 0.000 0.952 434 N CB 1.679 40.268 38.487 0.171 0.000 1.158 434 N HN 0.465 nan 8.380 nan 0.000 0.463 435 L N -0.201 121.087 121.223 0.108 0.000 2.161 435 L HA 0.401 4.741 4.340 0.001 0.000 0.248 435 L C 0.215 177.122 176.870 0.061 0.000 1.088 435 L CA -0.836 54.050 54.840 0.077 0.000 0.987 435 L CB 0.533 42.634 42.059 0.070 0.000 1.563 435 L HN 0.529 nan 8.230 nan 0.000 0.472 436 E N 0.000 120.229 120.200 0.048 0.000 2.725 436 E HA 0.000 4.350 4.350 0.001 0.000 0.291 436 E CA 0.000 56.423 56.400 0.039 0.000 0.976 436 E CB 0.000 29.722 29.700 0.037 0.000 0.812 436 E HN 0.000 nan 8.360 nan 0.000 0.440