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_B 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 0.000 175.386 175.510 -0.207 0.000 1.280 12 N CA 0.000 52.833 53.050 -0.362 0.000 0.885 12 N CB 0.000 37.934 38.487 -0.921 0.000 1.341 13 E N 1.646 121.750 120.200 -0.160 0.000 2.307 13 E HA 0.044 4.395 4.350 0.002 0.000 0.195 13 E C 0.511 177.034 176.600 -0.129 0.000 0.975 13 E CA 0.353 56.627 56.400 -0.210 0.000 0.878 13 E CB 0.375 29.876 29.700 -0.333 0.000 0.845 13 E HN 0.591 nan 8.360 nan 0.000 0.488 14 Y N 1.188 121.466 120.300 -0.036 0.000 2.114 14 Y HA -0.192 4.360 4.550 0.003 0.000 0.284 14 Y C 2.516 178.373 175.900 -0.072 0.000 1.143 14 Y CA 1.318 59.404 58.100 -0.022 0.000 1.135 14 Y CB -0.325 38.124 38.460 -0.018 0.000 0.980 14 Y HN 0.047 nan 8.280 nan 0.000 0.499 15 A N -0.401 122.468 122.820 0.081 0.000 2.066 15 A HA -0.153 4.168 4.320 0.002 0.000 0.218 15 A C 2.051 179.622 177.584 -0.020 0.000 1.157 15 A CA 1.381 53.401 52.037 -0.027 0.000 0.670 15 A CB -0.555 18.533 19.000 0.147 0.000 0.804 15 A HN 0.532 nan 8.150 nan 0.000 0.453 16 E N -0.307 119.916 120.200 0.038 0.000 2.106 16 E HA -0.202 4.149 4.350 0.002 0.000 0.192 16 E C 2.136 178.909 176.600 0.289 0.000 0.984 16 E CA 1.095 57.596 56.400 0.169 0.000 0.806 16 E CB -0.075 29.748 29.700 0.205 0.000 0.750 16 E HN 0.758 nan 8.360 nan 0.000 0.458 17 Q N -0.117 119.806 119.800 0.205 0.000 2.046 17 Q HA -0.146 4.196 4.340 0.002 0.000 0.200 17 Q C 2.256 178.258 176.000 0.003 0.000 0.975 17 Q CA 1.266 57.126 55.803 0.095 0.000 0.836 17 Q CB -0.175 28.612 28.738 0.082 0.000 0.896 17 Q HN 0.272 nan 8.270 nan 0.000 0.428 18 A N 0.510 123.295 122.820 -0.058 0.000 1.917 18 A HA -0.195 4.127 4.320 0.002 0.000 0.219 18 A C 2.344 179.963 177.584 0.058 0.000 1.182 18 A CA 1.730 53.704 52.037 -0.105 0.000 0.633 18 A CB -0.864 17.854 19.000 -0.470 0.000 0.819 18 A HN 0.224 nan 8.150 nan 0.000 0.448 19 V N -0.056 119.949 119.914 0.152 0.000 2.270 19 V HA -0.250 3.871 4.120 0.002 0.000 0.245 19 V C 2.570 178.823 176.094 0.266 0.000 1.043 19 V CA 1.958 64.466 62.300 0.347 0.000 1.014 19 V CB -0.820 31.221 31.823 0.364 0.000 0.645 19 V HN 0.578 nan 8.190 nan 0.000 0.447 20 L N 0.346 121.685 121.223 0.193 0.000 2.042 20 L HA -0.123 4.218 4.340 0.002 0.000 0.210 20 L C 2.602 179.397 176.870 -0.124 0.000 1.076 20 L CA 1.822 56.662 54.840 -0.000 0.000 0.749 20 L CB -1.126 40.857 42.059 -0.127 0.000 0.893 20 L HN 0.497 nan 8.230 nan 0.000 0.432 21 G N -0.274 108.456 108.800 -0.115 0.000 2.414 21 G HA2 -0.255 3.706 3.960 0.002 0.000 0.215 21 G HA3 -0.255 3.706 3.960 0.002 0.000 0.215 21 G C 1.724 176.531 174.900 -0.155 0.000 1.188 21 G CA 0.865 45.868 45.100 -0.162 0.000 0.783 21 G HN 0.494 nan 8.290 nan 0.000 0.537 22 S N 0.378 116.020 115.700 -0.096 0.000 2.469 22 S HA 0.030 4.501 4.470 0.002 0.000 0.238 22 S C 2.207 176.632 174.600 -0.292 0.000 0.998 22 S CA 0.877 58.986 58.200 -0.150 0.000 0.957 22 S CB -0.238 62.920 63.200 -0.071 0.000 0.764 22 S HN 0.373 nan 8.310 nan 0.000 0.514 23 I N 0.955 121.363 120.570 -0.270 0.000 2.400 23 I HA 0.003 4.174 4.170 0.002 0.000 0.248 23 I C 2.146 178.073 176.117 -0.316 0.000 1.109 23 I CA 0.787 61.903 61.300 -0.307 0.000 1.425 23 I CB -0.258 37.617 38.000 -0.208 0.000 1.094 23 I HN 0.250 nan 8.210 nan 0.000 0.425 24 L N 0.200 121.212 121.223 -0.353 0.000 2.353 24 L HA -0.162 4.179 4.340 0.002 0.000 0.220 24 L C 2.320 178.888 176.870 -0.503 0.000 1.133 24 L CA 1.109 55.636 54.840 -0.522 0.000 0.798 24 L CB -0.772 40.901 42.059 -0.644 0.000 0.922 24 L HN 0.292 nan 8.230 nan 0.000 0.445 25 T N -1.599 112.769 114.554 -0.311 0.000 2.901 25 T HA 0.016 4.367 4.350 0.002 0.000 0.252 25 T C 0.710 175.310 174.700 -0.167 0.000 1.035 25 T CA 0.701 62.689 62.100 -0.186 0.000 1.142 25 T CB 0.156 68.951 68.868 -0.122 0.000 0.869 25 T HN 0.146 nan 8.240 nan 0.000 0.442 26 E N 1.802 121.875 120.200 -0.211 0.000 2.376 26 E HA 0.230 4.581 4.350 0.002 0.000 0.236 26 E C -2.425 174.044 176.600 -0.219 0.000 0.962 26 E CA -2.149 54.135 56.400 -0.194 0.000 0.768 26 E CB 1.341 30.916 29.700 -0.209 0.000 1.236 26 E HN 0.219 nan 8.360 nan 0.000 0.431 27 P HA -0.115 nan 4.420 nan 0.000 0.261 27 P C 0.614 177.821 177.300 -0.155 0.000 1.297 27 P CA 0.894 63.881 63.100 -0.188 0.000 0.757 27 P CB -0.023 31.582 31.700 -0.158 0.000 1.149 28 E N -1.933 118.175 120.200 -0.152 0.000 2.601 28 E HA 0.087 4.438 4.350 0.002 0.000 0.219 28 E C 0.968 177.499 176.600 -0.115 0.000 0.964 28 E CA -0.195 56.137 56.400 -0.113 0.000 1.050 28 E CB -0.404 29.245 29.700 -0.086 0.000 1.068 28 E HN 0.080 nan 8.360 nan 0.000 0.496 29 L N 1.274 122.382 121.223 -0.193 0.000 2.446 29 L HA 0.063 4.404 4.340 0.002 0.000 0.219 29 L C 2.042 178.890 176.870 -0.037 0.000 1.116 29 L CA 0.722 55.423 54.840 -0.231 0.000 0.844 29 L CB -0.241 41.369 42.059 -0.747 0.000 0.970 29 L HN 0.218 nan 8.230 nan 0.000 0.457 30 I N -2.391 118.142 120.570 -0.063 0.000 2.399 30 I HA -0.236 3.935 4.170 0.002 0.000 0.254 30 I C 2.148 178.298 176.117 0.054 0.000 1.146 30 I CA 1.432 62.736 61.300 0.006 0.000 1.412 30 I CB -0.990 36.932 38.000 -0.130 0.000 1.076 30 I HN 0.038 nan 8.210 nan 0.000 0.432 31 K N 1.044 121.458 120.400 0.025 0.000 2.098 31 K HA 0.019 4.341 4.320 0.002 0.000 0.203 31 K C 1.879 178.526 176.600 0.079 0.000 1.051 31 K CA 0.948 57.256 56.287 0.034 0.000 0.957 31 K CB -0.248 32.255 32.500 0.004 0.000 0.738 31 K HN 0.499 nan 8.250 nan 0.000 0.447 32 E N -0.157 120.115 120.200 0.120 0.000 2.515 32 E HA -0.084 4.267 4.350 0.002 0.000 0.201 32 E C -0.062 176.657 176.600 0.198 0.000 1.071 32 E CA 0.137 56.635 56.400 0.165 0.000 0.880 32 E CB 0.020 29.842 29.700 0.203 0.000 0.828 32 E HN 0.052 nan 8.360 nan 0.000 0.540 33 c N 1.401 120.121 118.600 0.201 0.000 2.833 33 c HA 0.288 4.859 4.570 0.002 0.000 0.383 33 c C -2.742 171.401 174.090 0.088 0.000 1.058 33 c CA -1.714 54.672 56.329 0.095 0.000 1.259 33 c CB 1.032 43.515 42.510 -0.044 0.000 1.726 33 c HN 0.035 nan 8.230 nan 0.000 0.484 34 P HA 0.634 nan 4.420 nan 0.000 0.285 34 P C -1.078 176.156 177.300 -0.111 0.000 1.259 34 P CA -0.008 63.100 63.100 0.013 0.000 0.794 34 P CB 1.141 32.849 31.700 0.014 0.000 0.940 35 L N 1.349 122.490 121.223 -0.137 0.000 2.630 35 L HA 0.634 4.975 4.340 0.002 0.000 0.258 35 L C -0.029 176.636 176.870 -0.341 0.000 1.072 35 L CA -0.695 53.779 54.840 -0.610 0.000 0.885 35 L CB 2.340 43.950 42.059 -0.748 0.000 1.502 35 L HN 0.378 nan 8.230 nan 0.000 0.406 36 T N -3.915 110.377 114.554 -0.436 0.000 2.906 36 T HA 0.436 4.787 4.350 0.002 0.000 0.295 36 T C -2.447 172.232 174.700 -0.035 0.000 1.075 36 T CA -1.869 60.217 62.100 -0.023 0.000 1.005 36 T CB 2.125 71.059 68.868 0.109 0.000 1.136 36 T HN 0.347 nan 8.240 nan 0.000 0.498 37 P HA -0.154 nan 4.420 nan 0.000 0.220 37 P C 1.109 178.540 177.300 0.218 0.000 1.144 37 P CA 1.135 64.150 63.100 -0.142 0.000 0.800 37 P CB 0.106 31.356 31.700 -0.749 0.000 0.772 38 E N -0.712 119.655 120.200 0.279 0.000 2.265 38 E HA -0.191 4.160 4.350 0.002 0.000 0.196 38 E C 1.903 178.595 176.600 0.153 0.000 0.996 38 E CA 0.929 57.517 56.400 0.314 0.000 0.832 38 E CB -1.067 28.750 29.700 0.196 0.000 0.756 38 E HN 0.604 nan 8.360 nan 0.000 0.491 39 H N -0.779 118.206 119.070 -0.142 0.000 2.470 39 H HA 0.053 4.610 4.556 0.002 0.000 0.289 39 H C 0.336 175.540 175.328 -0.207 0.000 1.033 39 H CA 0.292 56.152 56.048 -0.312 0.000 1.331 39 H CB 0.090 29.442 29.762 -0.683 0.000 1.414 39 H HN 0.067 nan 8.280 nan 0.000 0.545 40 F N 0.892 120.936 119.950 0.157 0.000 2.378 40 F HA 0.175 4.704 4.527 0.003 0.000 0.325 40 F C 1.148 177.085 175.800 0.228 0.000 1.097 40 F CA -0.732 57.379 58.000 0.186 0.000 1.079 40 F CB 0.898 40.015 39.000 0.195 0.000 1.240 40 F HN -0.194 nan 8.300 nan 0.000 0.519 41 S N 2.828 118.714 115.700 0.309 0.000 2.560 41 S HA 0.084 4.555 4.470 0.002 0.000 0.276 41 S C -2.215 172.518 174.600 0.222 0.000 1.350 41 S CA -0.835 57.457 58.200 0.153 0.000 1.024 41 S CB -0.227 62.946 63.200 -0.044 0.000 0.864 41 S HN 0.319 nan 8.310 nan 0.000 0.536 42 P HA 0.257 nan 4.420 nan 0.000 0.272 42 P C 0.989 178.337 177.300 0.079 0.000 1.240 42 P CA 0.408 63.505 63.100 -0.004 0.000 0.791 42 P CB 0.020 31.672 31.700 -0.079 0.000 0.978 43 G N 1.288 110.120 108.800 0.054 0.000 2.595 43 G HA2 -0.347 3.614 3.960 0.002 0.000 0.297 43 G HA3 -0.347 3.614 3.960 0.002 0.000 0.297 43 G C 1.042 176.073 174.900 0.218 0.000 1.181 43 G CA 0.813 45.977 45.100 0.106 0.000 0.963 43 G HN 0.529 nan 8.290 nan 0.000 0.541 44 K N -0.447 120.076 120.400 0.204 0.000 1.974 44 K HA -0.124 4.198 4.320 0.002 0.000 0.226 44 K C 2.031 178.824 176.600 0.322 0.000 1.039 44 K CA 1.982 58.419 56.287 0.251 0.000 1.022 44 K CB -0.681 31.974 32.500 0.259 0.000 0.746 44 K HN 0.603 nan 8.250 nan 0.000 0.445 45 H N -0.346 118.856 119.070 0.219 0.000 2.407 45 H HA -0.217 4.340 4.556 0.001 0.000 0.293 45 H C 1.799 177.209 175.328 0.138 0.000 1.122 45 H CA 2.016 58.184 56.048 0.200 0.000 1.232 45 H CB -0.522 29.440 29.762 0.335 0.000 1.361 45 H HN 0.273 nan 8.280 nan 0.000 0.498 46 F N 1.424 121.520 119.950 0.242 0.000 2.031 46 F HA -0.220 4.307 4.527 0.000 0.000 0.295 46 F C 2.087 177.974 175.800 0.144 0.000 1.133 46 F CA 1.517 59.627 58.000 0.183 0.000 1.188 46 F CB -0.250 38.837 39.000 0.145 0.000 0.974 46 F HN 0.073 nan 8.300 nan 0.000 0.473 47 N N 0.861 119.746 118.700 0.308 0.000 2.223 47 N HA -0.162 4.579 4.740 0.002 0.000 0.185 47 N C 1.967 177.523 175.510 0.078 0.000 1.016 47 N CA 1.352 54.529 53.050 0.212 0.000 0.863 47 N CB -0.429 38.196 38.487 0.231 0.000 0.983 47 N HN 0.306 nan 8.380 nan 0.000 0.429 48 I N -0.133 120.448 120.570 0.019 0.000 2.530 48 I HA -0.247 3.924 4.170 0.002 0.000 0.257 48 I C 1.783 177.774 176.117 -0.209 0.000 1.179 48 I CA 1.117 62.356 61.300 -0.102 0.000 1.440 48 I CB -0.736 37.174 38.000 -0.149 0.000 1.087 48 I HN 0.151 nan 8.210 nan 0.000 0.440 49 Y N -0.350 119.718 120.300 -0.386 0.000 2.500 49 Y HA -0.091 4.460 4.550 0.001 0.000 0.284 49 Y C 2.426 178.149 175.900 -0.294 0.000 1.118 49 Y CA 0.382 58.202 58.100 -0.467 0.000 1.241 49 Y CB -0.157 37.815 38.460 -0.814 0.000 1.171 49 Y HN -0.012 nan 8.280 nan 0.000 0.540 50 F N 1.021 120.825 119.950 -0.243 0.000 2.095 50 F HA -0.229 4.298 4.527 0.000 0.000 0.298 50 F C 2.490 178.183 175.800 -0.179 0.000 1.104 50 F CA 2.379 60.238 58.000 -0.235 0.000 1.232 50 F CB -0.766 38.051 39.000 -0.306 0.000 0.987 50 F HN 0.107 nan 8.300 nan 0.000 0.475 51 T N -2.032 112.402 114.554 -0.200 0.000 3.023 51 T HA -0.136 4.215 4.350 0.002 0.000 0.266 51 T C 1.997 176.515 174.700 -0.304 0.000 1.093 51 T CA 1.068 63.009 62.100 -0.266 0.000 1.129 51 T CB -0.531 68.290 68.868 -0.079 0.000 0.899 51 T HN 0.479 nan 8.240 nan 0.000 0.491 52 M N 0.594 119.986 119.600 -0.347 0.000 2.156 52 M HA -0.009 4.472 4.480 0.002 0.000 0.264 52 M C 2.638 178.648 176.300 -0.482 0.000 1.067 52 M CA 1.501 56.548 55.300 -0.422 0.000 1.131 52 M CB -0.191 32.090 32.600 -0.532 0.000 1.368 52 M HN 0.316 nan 8.290 nan 0.000 0.416 53 Q N -0.192 119.264 119.800 -0.573 0.000 2.083 53 Q HA -0.234 4.107 4.340 0.002 0.000 0.198 53 Q C 1.579 177.378 176.000 -0.335 0.000 0.969 53 Q CA 2.013 57.535 55.803 -0.468 0.000 0.838 53 Q CB -0.112 28.405 28.738 -0.368 0.000 0.900 53 Q HN 0.564 nan 8.270 nan 0.000 0.436 54 D N 0.335 120.498 120.400 -0.394 0.000 2.104 54 D HA -0.191 4.450 4.640 0.002 0.000 0.194 54 D C 1.863 178.022 176.300 -0.234 0.000 0.994 54 D CA 1.245 55.041 54.000 -0.338 0.000 0.830 54 D CB -0.269 40.263 40.800 -0.446 0.000 0.959 54 D HN 0.337 nan 8.370 nan 0.000 0.452 55 L N -0.157 120.927 121.223 -0.231 0.000 2.261 55 L HA -0.130 4.211 4.340 0.002 0.000 0.216 55 L C 1.924 178.703 176.870 -0.152 0.000 1.114 55 L CA 1.098 55.835 54.840 -0.172 0.000 0.777 55 L CB -0.337 41.621 42.059 -0.168 0.000 0.910 55 L HN 0.127 nan 8.230 nan 0.000 0.440 56 D N 0.008 120.303 120.400 -0.174 0.000 2.201 56 D HA -0.093 4.548 4.640 0.002 0.000 0.209 56 D C 2.293 178.528 176.300 -0.110 0.000 0.961 56 D CA 0.899 54.814 54.000 -0.142 0.000 0.861 56 D CB 0.203 40.906 40.800 -0.162 0.000 0.997 56 D HN 0.055 nan 8.370 nan 0.000 0.486 57 R N 0.112 120.542 120.500 -0.117 0.000 2.120 57 R HA 0.005 4.347 4.340 0.002 0.000 0.234 57 R C 1.693 177.949 176.300 -0.073 0.000 1.123 57 R CA 0.944 56.992 56.100 -0.086 0.000 0.975 57 R CB 0.047 30.293 30.300 -0.090 0.000 0.866 57 R HN 0.133 nan 8.270 nan 0.000 0.446 58 K N -0.168 120.181 120.400 -0.085 0.000 2.505 58 K HA 0.080 4.402 4.320 0.002 0.000 0.192 58 K C 0.475 177.039 176.600 -0.059 0.000 1.025 58 K CA 0.480 56.726 56.287 -0.068 0.000 1.086 58 K CB 0.621 33.077 32.500 -0.073 0.000 0.840 58 K HN 0.321 nan 8.250 nan 0.000 0.514 59 G N 2.116 110.878 108.800 -0.063 0.000 2.289 59 G HA2 -0.278 3.683 3.960 0.002 0.000 0.280 59 G HA3 -0.278 3.683 3.960 0.002 0.000 0.280 59 G C -0.328 174.540 174.900 -0.055 0.000 1.089 59 G CA 0.208 45.276 45.100 -0.053 0.000 0.939 59 G HN 0.384 nan 8.290 nan 0.000 0.499 60 Q N -0.959 118.800 119.800 -0.068 0.000 3.274 60 Q HA 0.788 5.129 4.340 0.002 0.000 0.303 60 Q C 0.627 176.580 176.000 -0.078 0.000 1.005 60 Q CA -0.326 55.437 55.803 -0.066 0.000 0.831 60 Q CB 1.170 29.868 28.738 -0.066 0.000 1.538 60 Q HN 0.681 nan 8.270 nan 0.000 0.481 61 S N -0.937 114.717 115.700 -0.076 0.000 2.745 61 S HA 0.696 5.168 4.470 0.002 0.000 0.292 61 S C -0.573 173.957 174.600 -0.116 0.000 1.133 61 S CA -0.585 57.563 58.200 -0.088 0.000 0.998 61 S CB 1.210 64.370 63.200 -0.066 0.000 1.087 61 S HN 0.291 nan 8.310 nan 0.000 0.551 62 V N 2.822 122.650 119.914 -0.142 0.000 2.454 62 V HA 0.440 4.561 4.120 0.002 0.000 0.267 62 V C -1.302 174.655 176.094 -0.228 0.000 0.993 62 V CA -0.591 61.595 62.300 -0.190 0.000 0.836 62 V CB 0.413 32.095 31.823 -0.236 0.000 1.055 62 V HN 1.029 nan 8.190 nan 0.000 0.452 63 D N 2.463 122.746 120.400 -0.194 0.000 2.559 63 D HA 0.386 5.028 4.640 0.002 0.000 0.250 63 D C 0.884 177.080 176.300 -0.173 0.000 1.135 63 D CA -0.754 53.082 54.000 -0.274 0.000 0.955 63 D CB 1.488 42.247 40.800 -0.067 0.000 1.442 63 D HN 0.083 nan 8.370 nan 0.000 0.471 64 F N 0.550 120.417 119.950 -0.137 0.000 2.032 64 F HA -0.251 4.277 4.527 0.001 0.000 0.297 64 F C 2.567 178.352 175.800 -0.025 0.000 1.125 64 F CA 1.901 59.787 58.000 -0.191 0.000 1.202 64 F CB -2.271 36.539 39.000 -0.316 0.000 0.958 64 F HN 0.318 nan 8.300 nan 0.000 0.491 65 T N -0.922 113.879 114.554 0.412 0.000 2.685 65 T HA -0.281 4.070 4.350 0.002 0.000 0.268 65 T C 2.174 176.965 174.700 0.151 0.000 1.034 65 T CA 1.911 64.175 62.100 0.274 0.000 1.149 65 T CB -0.747 68.240 68.868 0.199 0.000 0.860 65 T HN 0.394 nan 8.240 nan 0.000 0.449 66 S N 0.140 115.893 115.700 0.088 0.000 2.395 66 S HA 0.065 4.536 4.470 0.002 0.000 0.225 66 S C 2.013 176.614 174.600 0.002 0.000 1.027 66 S CA 0.369 58.583 58.200 0.023 0.000 0.965 66 S CB -0.402 62.786 63.200 -0.020 0.000 0.812 66 S HN 0.470 nan 8.310 nan 0.000 0.482 67 I N 1.646 122.207 120.570 -0.015 0.000 2.193 67 I HA -0.084 4.088 4.170 0.002 0.000 0.240 67 I C 2.865 178.994 176.117 0.021 0.000 1.084 67 I CA 1.108 62.386 61.300 -0.037 0.000 1.365 67 I CB -0.682 37.262 38.000 -0.093 0.000 1.064 67 I HN 0.349 nan 8.210 nan 0.000 0.410 68 A N 0.873 123.743 122.820 0.083 0.000 2.032 68 A HA -0.199 4.122 4.320 0.002 0.000 0.221 68 A C 2.477 180.126 177.584 0.108 0.000 1.165 68 A CA 1.979 54.106 52.037 0.150 0.000 0.645 68 A CB -0.730 18.474 19.000 0.340 0.000 0.807 68 A HN 0.484 nan 8.150 nan 0.000 0.453 69 A N -0.288 122.582 122.820 0.083 0.000 1.929 69 A HA -0.030 4.291 4.320 0.002 0.000 0.216 69 A C 2.132 179.733 177.584 0.029 0.000 1.176 69 A CA 1.874 53.941 52.037 0.051 0.000 0.628 69 A CB -0.375 18.648 19.000 0.040 0.000 0.816 69 A HN 0.506 nan 8.150 nan 0.000 0.444 70 R N 0.760 121.270 120.500 0.016 0.000 2.082 70 R HA -0.089 4.252 4.340 0.002 0.000 0.228 70 R C 0.924 177.234 176.300 0.017 0.000 1.140 70 R CA 2.225 58.326 56.100 0.001 0.000 0.920 70 R CB -1.191 29.092 30.300 -0.027 0.000 0.828 70 R HN 0.477 nan 8.270 nan 0.000 0.430 71 V N -0.153 119.778 119.914 0.028 0.000 2.071 71 V HA 0.389 4.510 4.120 0.002 0.000 0.254 71 V C 1.328 177.453 176.094 0.052 0.000 1.456 71 V CA -0.007 62.320 62.300 0.045 0.000 1.383 71 V CB -0.314 31.543 31.823 0.058 0.000 1.433 71 V HN 0.447 nan 8.190 nan 0.000 0.499 72 G N 2.227 111.054 108.800 0.044 0.000 2.459 72 G HA2 -0.241 3.720 3.960 0.002 0.000 0.217 72 G HA3 -0.241 3.720 3.960 0.002 0.000 0.217 72 G C 1.243 176.169 174.900 0.044 0.000 1.183 72 G CA 1.069 46.195 45.100 0.043 0.000 0.776 72 G HN 0.665 nan 8.290 nan 0.000 0.552 73 E N 0.171 120.395 120.200 0.039 0.000 2.122 73 E HA 0.034 4.385 4.350 0.002 0.000 0.190 73 E C 1.469 178.096 176.600 0.045 0.000 0.977 73 E CA 0.357 56.780 56.400 0.037 0.000 0.820 73 E CB 0.058 29.776 29.700 0.031 0.000 0.770 73 E HN 0.321 nan 8.360 nan 0.000 0.462 74 K N 0.872 121.303 120.400 0.051 0.000 2.596 74 K HA 0.058 4.379 4.320 0.002 0.000 0.211 74 K C 1.258 177.899 176.600 0.068 0.000 1.046 74 K CA -0.302 56.020 56.287 0.058 0.000 1.202 74 K CB 0.414 32.952 32.500 0.064 0.000 0.925 74 K HN 0.090 nan 8.250 nan 0.000 0.486 75 L N 2.371 123.637 121.223 0.071 0.000 2.056 75 L HA -0.049 4.292 4.340 0.002 0.000 0.207 75 L C -1.148 175.775 176.870 0.087 0.000 1.078 75 L CA 1.629 56.522 54.840 0.087 0.000 0.749 75 L CB -0.663 41.462 42.059 0.109 0.000 0.901 75 L HN 0.078 nan 8.230 nan 0.000 0.433 76 P HA -0.222 nan 4.420 nan 0.000 0.221 76 P C 1.081 178.415 177.300 0.056 0.000 1.145 76 P CA 1.413 64.552 63.100 0.065 0.000 0.795 76 P CB -0.159 31.570 31.700 0.049 0.000 0.775 77 Q N -1.074 118.762 119.800 0.061 0.000 2.482 77 Q HA 0.025 4.366 4.340 0.002 0.000 0.209 77 Q C 0.929 176.977 176.000 0.081 0.000 0.961 77 Q CA 0.452 56.292 55.803 0.062 0.000 0.945 77 Q CB -0.219 28.559 28.738 0.066 0.000 1.012 77 Q HN 0.260 nan 8.270 nan 0.000 0.515 78 L N -1.256 120.020 121.223 0.089 0.000 2.769 78 L HA 0.273 4.615 4.340 0.002 0.000 0.240 78 L C 1.014 177.974 176.870 0.149 0.000 1.163 78 L CA 0.501 55.409 54.840 0.114 0.000 0.962 78 L CB 0.701 42.814 42.059 0.089 0.000 1.258 78 L HN 0.196 nan 8.230 nan 0.000 0.513 79 G N -1.423 107.422 108.800 0.075 0.000 2.141 79 G HA2 0.016 3.977 3.960 0.002 0.000 0.231 79 G HA3 0.016 3.977 3.960 0.002 0.000 0.231 79 G C 0.743 175.701 174.900 0.097 0.000 0.984 79 G CA -0.014 45.087 45.100 0.003 0.000 0.660 79 G HN 0.877 nan 8.290 nan 0.000 0.525 80 G N -1.864 107.006 108.800 0.118 0.000 2.819 80 G HA2 0.062 4.023 3.960 0.002 0.000 0.682 80 G HA3 0.062 4.023 3.960 0.002 0.000 0.682 80 G C 0.454 175.475 174.900 0.203 0.000 1.481 80 G CA 0.102 45.293 45.100 0.151 0.000 0.904 80 G HN 1.394 nan 8.290 nan 0.000 0.563 81 F N 1.840 121.840 119.950 0.084 0.000 2.154 81 F HA -0.009 4.520 4.527 0.002 0.000 0.301 81 F C 2.633 178.491 175.800 0.098 0.000 1.087 81 F CA 3.016 61.066 58.000 0.084 0.000 1.274 81 F CB -0.293 38.736 39.000 0.049 0.000 1.009 81 F HN 0.724 nan 8.300 nan 0.000 0.485 82 G N -1.778 107.211 108.800 0.315 0.000 2.535 82 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 82 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 82 G C 1.244 176.262 174.900 0.197 0.000 1.122 82 G CA 0.865 46.105 45.100 0.233 0.000 0.769 82 G HN 0.501 nan 8.290 nan 0.000 0.549 83 Y N 0.583 120.890 120.300 0.013 0.000 2.343 83 Y HA 0.272 4.822 4.550 0.001 0.000 0.294 83 Y C 2.511 178.370 175.900 -0.068 0.000 1.122 83 Y CA 0.081 58.170 58.100 -0.018 0.000 1.173 83 Y CB -0.211 38.242 38.460 -0.012 0.000 1.077 83 Y HN 0.076 nan 8.280 nan 0.000 0.542 84 L N -0.171 120.946 121.223 -0.176 0.000 2.013 84 L HA -0.295 4.046 4.340 0.002 0.000 0.212 84 L C 2.442 179.201 176.870 -0.185 0.000 1.073 84 L CA 2.268 56.933 54.840 -0.292 0.000 0.753 84 L CB -1.512 40.350 42.059 -0.329 0.000 0.890 84 L HN 0.311 nan 8.230 nan 0.000 0.432 85 T N -2.615 111.876 114.554 -0.105 0.000 2.684 85 T HA -0.285 4.066 4.350 0.002 0.000 0.267 85 T C 1.679 176.371 174.700 -0.012 0.000 1.036 85 T CA 1.513 63.628 62.100 0.025 0.000 1.148 85 T CB -0.462 68.417 68.868 0.018 0.000 0.863 85 T HN 0.401 nan 8.240 nan 0.000 0.436 86 E N 0.950 121.119 120.200 -0.051 0.000 2.085 86 E HA -0.130 4.221 4.350 0.002 0.000 0.194 86 E C 2.219 178.737 176.600 -0.137 0.000 0.994 86 E CA 1.083 57.453 56.400 -0.050 0.000 0.801 86 E CB -0.330 29.386 29.700 0.026 0.000 0.743 86 E HN 0.564 nan 8.360 nan 0.000 0.453 87 L N 0.265 121.300 121.223 -0.313 0.000 1.994 87 L HA -0.186 4.155 4.340 0.002 0.000 0.208 87 L C 2.702 179.466 176.870 -0.177 0.000 1.071 87 L CA 1.231 55.876 54.840 -0.325 0.000 0.745 87 L CB -0.515 41.243 42.059 -0.503 0.000 0.892 87 L HN 0.218 nan 8.230 nan 0.000 0.431 88 A N -0.164 122.573 122.820 -0.137 0.000 1.940 88 A HA -0.169 4.152 4.320 0.002 0.000 0.219 88 A C 2.430 180.008 177.584 -0.010 0.000 1.176 88 A CA 1.786 53.785 52.037 -0.064 0.000 0.631 88 A CB -0.664 18.381 19.000 0.075 0.000 0.814 88 A HN 0.432 nan 8.150 nan 0.000 0.446 89 A N -1.297 121.524 122.820 0.002 0.000 2.067 89 A HA 0.059 4.381 4.320 0.002 0.000 0.217 89 A C 2.287 179.873 177.584 0.003 0.000 1.156 89 A CA 1.583 53.628 52.037 0.013 0.000 0.683 89 A CB -0.605 18.407 19.000 0.020 0.000 0.808 89 A HN 0.484 nan 8.150 nan 0.000 0.455 90 S N -0.617 115.073 115.700 -0.017 0.000 2.515 90 S HA 0.042 4.514 4.470 0.002 0.000 0.231 90 S C 0.498 175.097 174.600 -0.001 0.000 0.987 90 S CA 0.328 58.525 58.200 -0.005 0.000 0.936 90 S CB -0.385 62.804 63.200 -0.018 0.000 0.766 90 S HN 0.182 nan 8.310 nan 0.000 0.528 91 V N 2.609 122.517 119.914 -0.010 0.000 2.368 91 V HA 0.432 4.553 4.120 0.002 0.000 0.266 91 V C 1.191 177.296 176.094 0.018 0.000 1.045 91 V CA -0.030 62.271 62.300 0.003 0.000 0.899 91 V CB 0.373 32.188 31.823 -0.013 0.000 1.006 91 V HN 0.410 nan 8.190 nan 0.000 0.470 92 A N 4.407 127.247 122.820 0.035 0.000 1.832 92 A HA 0.037 4.358 4.320 0.002 0.000 0.214 92 A C 1.290 178.895 177.584 0.035 0.000 1.200 92 A CA 1.511 53.569 52.037 0.036 0.000 0.610 92 A CB -0.073 18.954 19.000 0.045 0.000 0.842 92 A HN 0.728 nan 8.150 nan 0.000 0.444 93 S N -1.836 113.893 115.700 0.049 0.000 2.547 93 S HA 0.415 4.887 4.470 0.002 0.000 0.281 93 S C 0.202 174.841 174.600 0.064 0.000 1.118 93 S CA 0.164 58.391 58.200 0.045 0.000 0.947 93 S CB 1.459 64.686 63.200 0.044 0.000 1.053 93 S HN 0.713 nan 8.310 nan 0.000 0.482 94 T N 1.702 116.280 114.554 0.041 0.000 3.500 94 T HA 0.164 4.515 4.350 0.002 0.000 0.244 94 T C 0.889 175.648 174.700 0.098 0.000 0.962 94 T CA 0.100 62.229 62.100 0.050 0.000 0.932 94 T CB -0.710 68.133 68.868 -0.042 0.000 1.096 94 T HN 0.513 nan 8.240 nan 0.000 0.617 95 T N 1.124 115.742 114.554 0.106 0.000 3.039 95 T HA 0.003 4.354 4.350 0.002 0.000 0.250 95 T C 2.097 176.870 174.700 0.122 0.000 1.052 95 T CA 1.028 63.188 62.100 0.100 0.000 1.125 95 T CB -0.149 68.757 68.868 0.063 0.000 0.908 95 T HN 0.722 nan 8.240 nan 0.000 0.473 96 T N 0.408 115.050 114.554 0.146 0.000 3.194 96 T HA 0.127 4.478 4.350 0.002 0.000 0.251 96 T C 1.520 176.338 174.700 0.196 0.000 1.132 96 T CA -0.227 61.941 62.100 0.114 0.000 1.028 96 T CB -0.730 68.209 68.868 0.118 0.000 0.976 96 T HN 0.191 nan 8.240 nan 0.000 0.535 97 F N 3.153 123.164 119.950 0.102 0.000 2.091 97 F HA -0.096 4.432 4.527 0.002 0.000 0.299 97 F C 2.059 177.908 175.800 0.080 0.000 1.103 97 F CA 1.293 59.358 58.000 0.108 0.000 1.228 97 F CB -0.287 38.751 39.000 0.063 0.000 0.984 97 F HN -0.006 nan 8.300 nan 0.000 0.477 98 K N 0.128 120.454 120.400 -0.123 0.000 1.991 98 K HA -0.296 4.026 4.320 0.002 0.000 0.212 98 K C 2.148 178.634 176.600 -0.190 0.000 1.049 98 K CA 1.976 58.128 56.287 -0.225 0.000 0.932 98 K CB -0.963 31.494 32.500 -0.072 0.000 0.717 98 K HN 0.498 nan 8.250 nan 0.000 0.441 99 Q N 0.251 119.967 119.800 -0.139 0.000 2.112 99 Q HA -0.218 4.124 4.340 0.002 0.000 0.206 99 Q C 2.033 177.910 176.000 -0.205 0.000 0.987 99 Q CA 1.533 57.226 55.803 -0.183 0.000 0.858 99 Q CB 0.005 28.597 28.738 -0.244 0.000 0.905 99 Q HN 0.440 nan 8.270 nan 0.000 0.420 100 H N -1.132 117.898 119.070 -0.068 0.000 2.403 100 H HA -0.053 4.505 4.556 0.003 0.000 0.298 100 H C 2.170 177.423 175.328 -0.124 0.000 1.059 100 H CA 1.002 57.017 56.048 -0.055 0.000 1.363 100 H CB -0.442 29.328 29.762 0.015 0.000 1.410 100 H HN 0.368 nan 8.280 nan 0.000 0.528 101 c N 1.091 119.594 118.600 -0.162 0.000 2.437 101 c HA -0.067 4.504 4.570 0.002 0.000 0.283 101 c C 2.748 176.743 174.090 -0.158 0.000 1.424 101 c CA 0.927 57.091 56.329 -0.276 0.000 1.782 101 c CB -0.804 41.312 42.510 -0.656 0.000 1.833 101 c HN 0.566 nan 8.230 nan 0.000 0.532 102 Q N -0.738 118.999 119.800 -0.106 0.000 2.259 102 Q HA -0.078 4.263 4.340 0.002 0.000 0.201 102 Q C 2.037 178.049 176.000 0.020 0.000 0.938 102 Q CA 1.480 57.258 55.803 -0.041 0.000 0.872 102 Q CB -0.021 28.689 28.738 -0.046 0.000 0.971 102 Q HN 0.584 nan 8.270 nan 0.000 0.494 103 T N 0.321 114.890 114.554 0.025 0.000 2.788 103 T HA -0.099 4.253 4.350 0.002 0.000 0.268 103 T C 1.785 176.533 174.700 0.080 0.000 1.044 103 T CA 1.321 63.468 62.100 0.079 0.000 1.139 103 T CB -0.094 68.817 68.868 0.072 0.000 0.867 103 T HN 0.081 nan 8.240 nan 0.000 0.454 104 V N 0.958 120.876 119.914 0.005 0.000 2.453 104 V HA -0.114 4.007 4.120 0.002 0.000 0.247 104 V C 2.680 178.822 176.094 0.081 0.000 1.048 104 V CA 1.699 63.969 62.300 -0.050 0.000 1.049 104 V CB -0.588 31.107 31.823 -0.214 0.000 0.672 104 V HN 0.456 nan 8.190 nan 0.000 0.457 105 S N -0.561 115.198 115.700 0.098 0.000 2.357 105 S HA -0.191 4.280 4.470 0.002 0.000 0.221 105 S C 1.960 176.697 174.600 0.229 0.000 1.031 105 S CA 1.630 59.955 58.200 0.208 0.000 0.982 105 S CB -0.175 63.098 63.200 0.121 0.000 0.853 105 S HN 0.693 nan 8.310 nan 0.000 0.458 106 E N -0.491 119.810 120.200 0.169 0.000 2.070 106 E HA -0.193 4.158 4.350 0.002 0.000 0.197 106 E C 1.723 178.395 176.600 0.119 0.000 1.004 106 E CA 1.649 58.124 56.400 0.125 0.000 0.805 106 E CB -0.297 29.476 29.700 0.121 0.000 0.744 106 E HN 0.616 nan 8.360 nan 0.000 0.451 107 Y N -0.765 119.558 120.300 0.039 0.000 2.483 107 Y HA -0.175 4.377 4.550 0.003 0.000 0.291 107 Y C 1.851 177.776 175.900 0.042 0.000 1.143 107 Y CA 0.880 58.995 58.100 0.026 0.000 1.289 107 Y CB -0.106 38.369 38.460 0.025 0.000 0.983 107 Y HN 0.126 nan 8.280 nan 0.000 0.556 108 F N 0.520 120.491 119.950 0.034 0.000 2.187 108 F HA -0.123 4.406 4.527 0.002 0.000 0.295 108 F C 2.031 177.764 175.800 -0.110 0.000 1.091 108 F CA 1.330 59.268 58.000 -0.103 0.000 1.308 108 F CB -0.520 38.317 39.000 -0.272 0.000 1.030 108 F HN -0.017 nan 8.300 nan 0.000 0.487 109 Q N 0.529 120.167 119.800 -0.269 0.000 2.050 109 Q HA -0.249 4.092 4.340 0.002 0.000 0.202 109 Q C 2.261 178.087 176.000 -0.290 0.000 0.980 109 Q CA 2.032 57.627 55.803 -0.347 0.000 0.840 109 Q CB -0.445 28.205 28.738 -0.146 0.000 0.898 109 Q HN 0.425 nan 8.270 nan 0.000 0.424 110 K N 1.189 121.465 120.400 -0.206 0.000 2.074 110 K HA -0.221 4.100 4.320 0.002 0.000 0.209 110 K C 2.054 178.541 176.600 -0.188 0.000 1.048 110 K CA 1.488 57.654 56.287 -0.202 0.000 0.926 110 K CB 0.039 32.379 32.500 -0.266 0.000 0.713 110 K HN 0.076 nan 8.250 nan 0.000 0.444 111 R N 0.169 120.561 120.500 -0.181 0.000 2.081 111 R HA -0.101 4.240 4.340 0.002 0.000 0.235 111 R C 2.365 178.548 176.300 -0.196 0.000 1.131 111 R CA 1.619 57.634 56.100 -0.142 0.000 0.960 111 R CB -0.111 30.150 30.300 -0.065 0.000 0.856 111 R HN 0.142 nan 8.270 nan 0.000 0.436 112 K N 0.158 120.358 120.400 -0.334 0.000 2.314 112 K HA 0.087 4.408 4.320 0.002 0.000 0.198 112 K C 1.923 178.390 176.600 -0.222 0.000 1.045 112 K CA 0.627 56.727 56.287 -0.313 0.000 0.988 112 K CB 0.181 32.379 32.500 -0.505 0.000 0.783 112 K HN 0.125 nan 8.250 nan 0.000 0.484 113 A N 1.325 124.017 122.820 -0.214 0.000 1.902 113 A HA -0.143 4.178 4.320 0.002 0.000 0.217 113 A C 1.962 179.473 177.584 -0.121 0.000 1.181 113 A CA 1.302 53.246 52.037 -0.154 0.000 0.623 113 A CB -0.484 18.430 19.000 -0.145 0.000 0.818 113 A HN 0.283 nan 8.150 nan 0.000 0.443 114 I N -1.107 119.392 120.570 -0.118 0.000 2.202 114 I HA -0.178 3.993 4.170 0.002 0.000 0.242 114 I C 2.769 178.838 176.117 -0.081 0.000 1.091 114 I CA 1.459 62.705 61.300 -0.090 0.000 1.368 114 I CB -0.357 37.593 38.000 -0.082 0.000 1.058 114 I HN 0.381 nan 8.210 nan 0.000 0.410 115 S N 0.702 116.348 115.700 -0.090 0.000 2.419 115 S HA -0.161 4.310 4.470 0.002 0.000 0.235 115 S C 1.892 176.449 174.600 -0.071 0.000 1.019 115 S CA 1.231 59.386 58.200 -0.075 0.000 0.982 115 S CB -0.211 62.942 63.200 -0.078 0.000 0.789 115 S HN 0.324 nan 8.310 nan 0.000 0.490 116 I N 0.761 121.280 120.570 -0.085 0.000 3.427 116 I HA 0.335 4.506 4.170 0.002 0.000 0.288 116 I C 1.946 178.023 176.117 -0.067 0.000 1.249 116 I CA 0.509 61.764 61.300 -0.076 0.000 1.421 116 I CB -0.348 37.599 38.000 -0.089 0.000 1.086 116 I HN 0.272 nan 8.210 nan 0.000 0.448 117 A N 0.335 123.114 122.820 -0.068 0.000 1.861 117 A HA -0.161 4.160 4.320 0.002 0.000 0.212 117 A C 2.102 179.657 177.584 -0.049 0.000 1.199 117 A CA 1.191 53.193 52.037 -0.059 0.000 0.613 117 A CB -0.713 18.251 19.000 -0.061 0.000 0.846 117 A HN 0.589 nan 8.150 nan 0.000 0.446 118 Q N -0.674 119.097 119.800 -0.048 0.000 2.515 118 Q HA -0.131 4.210 4.340 0.002 0.000 0.212 118 Q C 1.671 177.649 176.000 -0.037 0.000 0.970 118 Q CA 1.360 57.139 55.803 -0.040 0.000 0.941 118 Q CB -0.192 28.523 28.738 -0.038 0.000 0.998 118 Q HN 0.644 nan 8.270 nan 0.000 0.518 119 Q N 1.544 121.319 119.800 -0.042 0.000 2.020 119 Q HA -0.051 4.290 4.340 0.002 0.000 0.198 119 Q C 1.925 177.903 176.000 -0.035 0.000 0.974 119 Q CA 1.651 57.431 55.803 -0.038 0.000 0.829 119 Q CB -0.085 28.627 28.738 -0.044 0.000 0.894 119 Q HN 0.560 nan 8.270 nan 0.000 0.433 120 I N 0.251 120.798 120.570 -0.039 0.000 2.091 120 I HA -0.340 3.831 4.170 0.002 0.000 0.239 120 I C 2.183 178.282 176.117 -0.030 0.000 1.061 120 I CA 1.422 62.701 61.300 -0.036 0.000 1.317 120 I CB -0.735 37.241 38.000 -0.039 0.000 1.031 120 I HN 0.237 nan 8.210 nan 0.000 0.401 121 I N 0.855 121.407 120.570 -0.030 0.000 2.091 121 I HA -0.360 3.811 4.170 0.002 0.000 0.240 121 I C 2.630 178.734 176.117 -0.022 0.000 1.046 121 I CA 1.945 63.230 61.300 -0.025 0.000 1.306 121 I CB -0.612 37.373 38.000 -0.025 0.000 1.018 121 I HN 0.319 nan 8.210 nan 0.000 0.404 122 E N 0.378 120.565 120.200 -0.023 0.000 2.106 122 E HA -0.169 4.182 4.350 0.002 0.000 0.192 122 E C 1.998 178.587 176.600 -0.019 0.000 0.984 122 E CA 0.768 57.156 56.400 -0.020 0.000 0.806 122 E CB -0.134 29.554 29.700 -0.020 0.000 0.750 122 E HN 0.468 nan 8.360 nan 0.000 0.458 123 N N 0.582 119.269 118.700 -0.021 0.000 2.084 123 N HA -0.133 4.608 4.740 0.002 0.000 0.190 123 N C 2.053 177.552 175.510 -0.018 0.000 1.030 123 N CA 1.057 54.094 53.050 -0.020 0.000 0.849 123 N CB -0.131 38.342 38.487 -0.024 0.000 1.012 123 N HN 0.002 nan 8.380 nan 0.000 0.423 124 V N 1.739 121.641 119.914 -0.019 0.000 2.282 124 V HA -0.232 3.889 4.120 0.002 0.000 0.249 124 V C 0.893 176.979 176.094 -0.013 0.000 1.057 124 V CA 1.127 63.417 62.300 -0.016 0.000 1.032 124 V CB -0.849 30.964 31.823 -0.017 0.000 0.645 124 V HN 0.377 nan 8.190 nan 0.000 0.447 133 K N 3.800 124.201 120.400 0.002 0.000 2.543 133 K HA 0.396 4.717 4.320 0.002 0.000 0.279 133 K C -1.157 175.443 176.600 0.000 0.000 1.001 133 K CA 0.245 56.535 56.287 0.004 0.000 1.088 133 K CB -0.551 31.955 32.500 0.010 0.000 0.863 133 K HN 1.071 nan 8.250 nan 0.000 0.488 134 P HA 0.049 nan 4.420 nan 0.000 0.263 134 P C 0.494 177.789 177.300 -0.009 0.000 1.386 134 P CA 0.263 63.358 63.100 -0.008 0.000 0.797 134 P CB -0.172 31.523 31.700 -0.008 0.000 1.381 135 I N 0.752 121.321 120.570 -0.002 0.000 2.206 135 I HA -0.233 3.938 4.170 0.002 0.000 0.239 135 I C 2.658 178.768 176.117 -0.011 0.000 1.078 135 I CA 1.341 62.642 61.300 0.000 0.000 1.367 135 I CB -0.849 37.164 38.000 0.021 0.000 1.078 135 I HN 0.050 nan 8.210 nan 0.000 0.413 136 Q N 0.922 120.717 119.800 -0.009 0.000 2.508 136 Q HA -0.168 4.173 4.340 0.002 0.000 0.214 136 Q C 1.454 177.435 176.000 -0.033 0.000 0.979 136 Q CA 1.028 56.819 55.803 -0.020 0.000 0.911 136 Q CB -0.123 28.607 28.738 -0.013 0.000 0.969 136 Q HN 0.448 nan 8.270 nan 0.000 0.504 137 E N 1.692 121.874 120.200 -0.030 0.000 2.014 137 E HA -0.079 4.272 4.350 0.002 0.000 0.190 137 E C 2.201 178.771 176.600 -0.049 0.000 0.980 137 E CA 1.295 57.673 56.400 -0.036 0.000 0.807 137 E CB -0.782 28.901 29.700 -0.029 0.000 0.770 137 E HN 0.472 nan 8.360 nan 0.000 0.451 138 A N 1.403 124.195 122.820 -0.047 0.000 2.042 138 A HA -0.185 4.137 4.320 0.002 0.000 0.222 138 A C 2.575 180.109 177.584 -0.085 0.000 1.167 138 A CA 1.768 53.770 52.037 -0.058 0.000 0.649 138 A CB -0.707 18.264 19.000 -0.048 0.000 0.809 138 A HN 0.130 nan 8.150 nan 0.000 0.457 139 V N -1.041 118.821 119.914 -0.087 0.000 2.302 139 V HA -0.141 3.981 4.120 0.002 0.000 0.243 139 V C 2.743 178.757 176.094 -0.132 0.000 1.036 139 V CA 2.159 64.384 62.300 -0.125 0.000 1.020 139 V CB -0.639 31.122 31.823 -0.103 0.000 0.657 139 V HN 0.656 nan 8.190 nan 0.000 0.453 140 S N -0.507 115.136 115.700 -0.094 0.000 2.423 140 S HA -0.150 4.321 4.470 0.002 0.000 0.231 140 S C 1.788 176.337 174.600 -0.085 0.000 1.014 140 S CA 1.079 59.228 58.200 -0.085 0.000 0.965 140 S CB -0.245 62.920 63.200 -0.059 0.000 0.785 140 S HN 0.619 nan 8.310 nan 0.000 0.495 141 E N 0.572 120.723 120.200 -0.082 0.000 2.435 141 E HA 0.063 4.415 4.350 0.002 0.000 0.195 141 E C 1.664 178.209 176.600 -0.092 0.000 1.029 141 E CA 0.161 56.515 56.400 -0.078 0.000 0.865 141 E CB -0.155 29.505 29.700 -0.065 0.000 0.833 141 E HN 0.450 nan 8.360 nan 0.000 0.510 142 L N -0.029 121.124 121.223 -0.117 0.000 2.168 142 L HA 0.046 4.387 4.340 0.002 0.000 0.203 142 L C 2.238 179.016 176.870 -0.153 0.000 1.078 142 L CA 0.920 55.676 54.840 -0.139 0.000 0.780 142 L CB -0.204 41.745 42.059 -0.183 0.000 0.939 142 L HN 0.001 nan 8.230 nan 0.000 0.451 143 M N -0.293 119.203 119.600 -0.172 0.000 2.159 143 M HA -0.204 4.277 4.480 0.002 0.000 0.263 143 M C 2.015 178.253 176.300 -0.103 0.000 1.063 143 M CA 1.651 56.854 55.300 -0.161 0.000 1.110 143 M CB -0.201 32.304 32.600 -0.158 0.000 1.374 143 M HN 0.221 nan 8.290 nan 0.000 0.411 144 E N -0.236 119.910 120.200 -0.090 0.000 2.047 144 E HA -0.094 4.257 4.350 0.002 0.000 0.191 144 E C 1.866 178.421 176.600 -0.076 0.000 0.987 144 E CA 1.543 57.900 56.400 -0.072 0.000 0.799 144 E CB -0.279 29.379 29.700 -0.070 0.000 0.752 144 E HN 0.543 nan 8.360 nan 0.000 0.449 145 I N 1.048 121.569 120.570 -0.083 0.000 2.567 145 I HA -0.239 3.933 4.170 0.002 0.000 0.257 145 I C 1.786 177.863 176.117 -0.066 0.000 1.184 145 I CA 1.117 62.369 61.300 -0.079 0.000 1.451 145 I CB -0.258 37.695 38.000 -0.077 0.000 1.089 145 I HN 0.179 nan 8.210 nan 0.000 0.441 146 E N 1.049 121.211 120.200 -0.064 0.000 2.230 146 E HA -0.008 4.343 4.350 0.002 0.000 0.192 146 E C 1.659 178.244 176.600 -0.025 0.000 0.987 146 E CA 0.561 56.936 56.400 -0.042 0.000 0.841 146 E CB 0.023 29.696 29.700 -0.045 0.000 0.783 146 E HN 0.393 nan 8.360 nan 0.000 0.481 147 A N 1.064 123.866 122.820 -0.030 0.000 2.478 147 A HA 0.075 4.396 4.320 0.002 0.000 0.239 147 A C 1.075 178.653 177.584 -0.009 0.000 1.480 147 A CA 0.357 52.389 52.037 -0.009 0.000 1.308 147 A CB -0.231 18.766 19.000 -0.006 0.000 0.899 147 A HN 0.021 nan 8.150 nan 0.000 0.600 148 S N -1.375 114.315 115.700 -0.017 0.000 2.661 148 S HA 0.179 4.651 4.470 0.002 0.000 0.275 148 S C 1.038 175.634 174.600 -0.007 0.000 1.075 148 S CA 0.154 58.340 58.200 -0.024 0.000 1.251 148 S CB 0.383 63.542 63.200 -0.069 0.000 1.167 148 S HN 0.745 nan 8.310 nan 0.000 0.648 149 G N 3.383 112.182 108.800 -0.002 0.000 2.367 149 G HA2 0.418 4.380 3.960 0.002 0.000 0.280 149 G HA3 0.418 4.380 3.960 0.002 0.000 0.280 149 G C -0.088 174.822 174.900 0.017 0.000 1.175 149 G CA 0.122 45.224 45.100 0.005 0.000 1.001 149 G HN 0.269 nan 8.290 nan 0.000 0.437 150 T N 0.149 114.713 114.554 0.018 0.000 2.963 150 T HA 0.520 4.871 4.350 0.002 0.000 0.328 150 T C -1.269 173.443 174.700 0.019 0.000 1.048 150 T CA -0.975 61.140 62.100 0.026 0.000 1.033 150 T CB 1.812 70.702 68.868 0.038 0.000 1.010 150 T HN 0.322 nan 8.240 nan 0.000 0.469 151 D N 3.735 124.145 120.400 0.018 0.000 2.479 151 D HA 0.485 5.126 4.640 0.002 0.000 0.246 151 D C -0.770 175.539 176.300 0.014 0.000 1.336 151 D CA -0.114 53.895 54.000 0.014 0.000 0.967 151 D CB 2.113 42.919 40.800 0.011 0.000 1.275 151 D HN 0.896 nan 8.370 nan 0.000 0.577 152 D N -0.002 120.405 120.400 0.013 0.000 3.024 152 D HA 0.366 5.007 4.640 0.002 0.000 0.354 152 D C -0.495 175.811 176.300 0.011 0.000 1.431 152 D CA -0.410 53.598 54.000 0.013 0.000 0.842 152 D CB 1.228 42.038 40.800 0.016 0.000 1.437 152 D HN 0.123 nan 8.370 nan 0.000 0.507 153 D N -1.892 118.515 120.400 0.011 0.000 2.494 153 D HA 0.214 4.855 4.640 0.002 0.000 0.102 153 D C -0.942 175.366 176.300 0.012 0.000 1.379 153 D CA 0.925 54.931 54.000 0.010 0.000 1.455 153 D CB 0.032 40.837 40.800 0.008 0.000 2.220 153 D HN 0.673 nan 8.370 nan 0.000 0.198 154 D N -1.076 119.332 120.400 0.012 0.000 3.389 154 D HA 0.604 5.246 4.640 0.002 0.000 0.214 154 D C -0.134 176.174 176.300 0.013 0.000 1.412 154 D CA -0.412 53.596 54.000 0.014 0.000 1.099 154 D CB 0.839 41.647 40.800 0.014 0.000 1.232 154 D HN 0.442 nan 8.370 nan 0.000 0.604 155 G N -1.791 107.017 108.800 0.013 0.000 2.732 155 G HA2 0.491 4.453 3.960 0.002 0.000 0.296 155 G HA3 0.491 4.453 3.960 0.002 0.000 0.296 155 G C -0.605 174.302 174.900 0.011 0.000 1.448 155 G CA -0.104 45.003 45.100 0.012 0.000 0.911 155 G HN 0.716 nan 8.290 nan 0.000 0.528 156 S N -0.259 115.447 115.700 0.011 0.000 3.906 156 S HA 0.706 5.177 4.470 0.002 0.000 0.188 156 S C 0.818 175.425 174.600 0.011 0.000 1.054 156 S CA 0.593 58.799 58.200 0.011 0.000 1.503 156 S CB 0.330 63.536 63.200 0.011 0.000 1.144 156 S HN 1.275 nan 8.310 nan 0.000 0.833 157 I N -0.791 119.786 120.570 0.013 0.000 5.154 157 I HA 0.207 4.378 4.170 0.002 0.000 0.321 157 I C 0.817 176.944 176.117 0.017 0.000 1.120 157 I CA 0.022 61.330 61.300 0.013 0.000 1.524 157 I CB -0.729 37.278 38.000 0.012 0.000 1.880 157 I HN 0.282 nan 8.210 nan 0.000 0.588 158 D N 3.275 123.686 120.400 0.018 0.000 2.380 158 D HA -0.285 4.356 4.640 0.002 0.000 0.198 158 D C 1.600 177.915 176.300 0.024 0.000 1.027 158 D CA 2.585 56.598 54.000 0.022 0.000 0.880 158 D CB -0.507 40.304 40.800 0.018 0.000 1.064 158 D HN 0.560 nan 8.370 nan 0.000 0.465 159 E N 0.687 120.898 120.200 0.018 0.000 2.169 159 E HA -0.208 4.143 4.350 0.002 0.000 0.202 159 E C 1.983 178.595 176.600 0.021 0.000 1.016 159 E CA 1.550 57.960 56.400 0.017 0.000 0.817 159 E CB -0.128 29.579 29.700 0.013 0.000 0.736 159 E HN 0.370 nan 8.360 nan 0.000 0.462 160 A N 0.430 123.262 122.820 0.021 0.000 1.943 160 A HA -0.015 4.306 4.320 0.002 0.000 0.213 160 A C 2.001 179.601 177.584 0.028 0.000 1.181 160 A CA 0.182 52.232 52.037 0.021 0.000 0.653 160 A CB -0.179 18.831 19.000 0.017 0.000 0.833 160 A HN 0.159 nan 8.150 nan 0.000 0.451 161 L N 1.098 122.339 121.223 0.031 0.000 2.012 161 L HA -0.154 4.187 4.340 0.002 0.000 0.210 161 L C 2.612 179.526 176.870 0.073 0.000 1.073 161 L CA 2.715 57.579 54.840 0.040 0.000 0.748 161 L CB -1.042 41.041 42.059 0.040 0.000 0.891 161 L HN 0.447 nan 8.230 nan 0.000 0.431 162 V N -4.200 115.758 119.914 0.074 0.000 3.078 162 V HA -0.132 3.989 4.120 0.002 0.000 0.265 162 V C 2.019 178.172 176.094 0.099 0.000 1.122 162 V CA 1.713 64.070 62.300 0.095 0.000 1.141 162 V CB -1.437 30.412 31.823 0.044 0.000 0.735 162 V HN 0.454 nan 8.190 nan 0.000 0.498 163 T N -0.040 114.558 114.554 0.072 0.000 3.044 163 T HA 0.124 4.475 4.350 0.002 0.000 0.255 163 T C 1.813 176.552 174.700 0.066 0.000 1.073 163 T CA 1.120 63.256 62.100 0.060 0.000 1.125 163 T CB 0.324 69.213 68.868 0.035 0.000 0.908 163 T HN 0.408 nan 8.240 nan 0.000 0.480 164 V N 0.633 120.581 119.914 0.057 0.000 2.759 164 V HA -0.126 3.995 4.120 0.002 0.000 0.256 164 V C 1.946 178.055 176.094 0.025 0.000 1.080 164 V CA 1.233 63.545 62.300 0.019 0.000 1.101 164 V CB -0.894 30.921 31.823 -0.013 0.000 0.698 164 V HN 0.382 nan 8.190 nan 0.000 0.477 165 Y N 1.202 121.493 120.300 -0.015 0.000 2.113 165 Y HA -0.170 4.381 4.550 0.002 0.000 0.269 165 Y C 2.498 178.388 175.900 -0.016 0.000 1.098 165 Y CA 1.865 59.957 58.100 -0.015 0.000 1.083 165 Y CB -0.633 37.820 38.460 -0.011 0.000 0.997 165 Y HN 0.158 nan 8.280 nan 0.000 0.476 166 E N 0.299 120.642 120.200 0.238 0.000 2.571 166 E HA -0.358 3.993 4.350 0.002 0.000 0.249 166 E C 1.635 178.285 176.600 0.083 0.000 1.061 166 E CA 2.677 59.145 56.400 0.115 0.000 1.264 166 E CB -0.474 29.264 29.700 0.062 0.000 1.145 166 E HN 0.587 nan 8.360 nan 0.000 0.484 167 E N -0.737 119.493 120.200 0.051 0.000 2.533 167 E HA -0.121 4.231 4.350 0.002 0.000 0.201 167 E C 1.164 177.763 176.600 -0.003 0.000 1.097 167 E CA 0.157 56.565 56.400 0.012 0.000 0.887 167 E CB 0.097 29.790 29.700 -0.011 0.000 0.855 167 E HN 0.313 nan 8.360 nan 0.000 0.540 168 I N -0.195 120.392 120.570 0.028 0.000 2.947 168 I HA -0.058 4.113 4.170 0.002 0.000 0.263 168 I C 2.235 178.382 176.117 0.049 0.000 1.130 168 I CA 0.751 62.057 61.300 0.011 0.000 1.448 168 I CB -0.839 37.147 38.000 -0.023 0.000 1.222 168 I HN 0.094 nan 8.210 nan 0.000 0.453 169 E N 1.173 121.434 120.200 0.102 0.000 2.152 169 E HA -0.090 4.261 4.350 0.002 0.000 0.192 169 E C 1.621 178.247 176.600 0.043 0.000 0.983 169 E CA 1.008 57.457 56.400 0.082 0.000 0.818 169 E CB 0.306 30.061 29.700 0.091 0.000 0.758 169 E HN 0.279 nan 8.360 nan 0.000 0.467 170 S N 0.051 115.773 115.700 0.037 0.000 2.575 170 S HA 0.229 4.700 4.470 0.002 0.000 0.215 170 S C 0.509 175.116 174.600 0.013 0.000 0.966 170 S CA 0.165 58.378 58.200 0.022 0.000 0.911 170 S CB 1.040 64.252 63.200 0.020 0.000 0.780 170 S HN 0.291 nan 8.310 nan 0.000 0.514 171 A N 2.034 124.859 122.820 0.008 0.000 2.981 171 A HA 0.209 4.530 4.320 0.002 0.000 0.280 171 A C 0.555 178.142 177.584 0.005 0.000 1.743 171 A CA -0.369 51.664 52.037 -0.007 0.000 1.430 171 A CB -0.304 18.680 19.000 -0.028 0.000 1.085 171 A HN 0.104 nan 8.150 nan 0.000 0.597 172 D N 1.278 121.686 120.400 0.013 0.000 2.371 172 D HA 0.104 4.745 4.640 0.002 0.000 0.221 172 D C 1.545 177.861 176.300 0.026 0.000 0.986 172 D CA 1.597 55.608 54.000 0.018 0.000 0.899 172 D CB 0.381 41.192 40.800 0.018 0.000 0.902 172 D HN 0.865 nan 8.370 nan 0.000 0.530 173 G N 0.092 108.913 108.800 0.035 0.000 2.229 173 G HA2 -0.210 3.751 3.960 0.002 0.000 0.189 173 G HA3 -0.210 3.751 3.960 0.002 0.000 0.189 173 G C 0.211 175.171 174.900 0.100 0.000 1.000 173 G CA -0.346 44.789 45.100 0.059 0.000 0.663 173 G HN 0.291 nan 8.290 nan 0.000 0.493 174 N N -0.281 118.474 118.700 0.092 0.000 2.815 174 N HA 0.707 5.448 4.740 0.002 0.000 0.315 174 N C -0.169 175.432 175.510 0.152 0.000 1.320 174 N CA -0.986 52.127 53.050 0.105 0.000 0.846 174 N CB 0.294 38.812 38.487 0.052 0.000 1.344 174 N HN 0.041 nan 8.380 nan 0.000 0.593 175 I N 0.905 121.542 120.570 0.111 0.000 2.821 175 I HA -0.106 4.065 4.170 0.002 0.000 0.294 175 I C 1.432 177.608 176.117 0.098 0.000 1.210 175 I CA 0.790 62.161 61.300 0.119 0.000 1.430 175 I CB -0.299 37.707 38.000 0.009 0.000 1.356 175 I HN 0.558 nan 8.210 nan 0.000 0.563 176 T N 4.150 118.779 114.554 0.125 0.000 2.852 176 T HA 0.081 4.432 4.350 0.002 0.000 0.256 176 T C 1.146 175.877 174.700 0.052 0.000 1.038 176 T CA 0.964 63.106 62.100 0.069 0.000 1.141 176 T CB -0.236 68.663 68.868 0.053 0.000 0.869 176 T HN 0.793 nan 8.240 nan 0.000 0.439 177 G N 0.894 109.730 108.800 0.060 0.000 2.714 177 G HA2 0.457 4.418 3.960 0.002 0.000 0.197 177 G HA3 0.457 4.418 3.960 0.002 0.000 0.197 177 G C -0.648 174.262 174.900 0.018 0.000 1.449 177 G CA -0.486 44.642 45.100 0.046 0.000 1.065 177 G HN 0.227 nan 8.290 nan 0.000 0.575 178 V N 3.335 123.263 119.914 0.023 0.000 2.408 178 V HA 0.253 4.374 4.120 0.002 0.000 0.267 178 V C -1.738 174.297 176.094 -0.098 0.000 1.047 178 V CA -1.137 61.166 62.300 0.005 0.000 0.937 178 V CB 1.072 32.942 31.823 0.079 0.000 0.999 178 V HN 0.481 nan 8.190 nan 0.000 0.472 179 P HA 0.108 nan 4.420 nan 0.000 0.271 179 P C 0.784 177.946 177.300 -0.230 0.000 1.216 179 P CA -0.046 62.943 63.100 -0.186 0.000 0.771 179 P CB 1.224 32.846 31.700 -0.130 0.000 0.864 180 S N 2.187 117.696 115.700 -0.318 0.000 2.414 180 S HA 0.082 4.554 4.470 0.002 0.000 0.227 180 S C 1.537 175.901 174.600 -0.393 0.000 1.022 180 S CA 1.039 59.087 58.200 -0.253 0.000 0.958 180 S CB -1.143 61.981 63.200 -0.127 0.000 0.797 180 S HN 0.743 nan 8.310 nan 0.000 0.493 181 G N -0.009 108.553 108.800 -0.397 0.000 2.179 181 G HA2 -0.144 3.817 3.960 0.002 0.000 0.220 181 G HA3 -0.144 3.817 3.960 0.002 0.000 0.220 181 G C -0.252 174.262 174.900 -0.643 0.000 0.990 181 G CA -0.123 44.657 45.100 -0.533 0.000 0.646 181 G HN 0.480 nan 8.290 nan 0.000 0.517 182 F N 2.068 121.994 119.950 -0.041 0.000 2.382 182 F HA 0.449 4.977 4.527 0.002 0.000 0.361 182 F C 1.769 177.554 175.800 -0.025 0.000 1.109 182 F CA -0.178 57.824 58.000 0.002 0.000 1.031 182 F CB 1.213 40.241 39.000 0.046 0.000 1.234 182 F HN 0.111 nan 8.300 nan 0.000 0.445 183 T N -1.778 112.846 114.554 0.117 0.000 2.714 183 T HA -0.244 4.107 4.350 0.002 0.000 0.268 183 T C 1.421 176.138 174.700 0.027 0.000 1.036 183 T CA 1.722 63.845 62.100 0.039 0.000 1.148 183 T CB -0.047 68.843 68.868 0.036 0.000 0.856 183 T HN 0.427 nan 8.240 nan 0.000 0.462 184 E N 0.266 120.511 120.200 0.074 0.000 2.435 184 E HA 0.163 4.514 4.350 0.002 0.000 0.195 184 E C 1.861 178.479 176.600 0.030 0.000 1.029 184 E CA 0.170 56.595 56.400 0.042 0.000 0.865 184 E CB 0.036 29.768 29.700 0.054 0.000 0.833 184 E HN 0.456 nan 8.360 nan 0.000 0.510 185 L N 0.891 122.152 121.223 0.063 0.000 2.221 185 L HA 0.051 4.392 4.340 0.002 0.000 0.202 185 L C 1.271 178.113 176.870 -0.046 0.000 1.074 185 L CA 1.458 56.326 54.840 0.046 0.000 0.795 185 L CB -0.062 42.081 42.059 0.139 0.000 0.960 185 L HN -0.196 nan 8.230 nan 0.000 0.458 186 D N -0.117 120.225 120.400 -0.096 0.000 2.310 186 D HA -0.139 4.502 4.640 0.002 0.000 0.212 186 D C 1.714 177.785 176.300 -0.382 0.000 0.965 186 D CA 0.630 54.499 54.000 -0.218 0.000 0.879 186 D CB -0.140 40.541 40.800 -0.198 0.000 0.921 186 D HN 0.279 nan 8.370 nan 0.000 0.510 187 R N -0.281 120.043 120.500 -0.294 0.000 2.346 187 R HA 0.161 4.503 4.340 0.002 0.000 0.225 187 R C 1.183 177.311 176.300 -0.286 0.000 0.987 187 R CA 0.144 56.017 56.100 -0.378 0.000 1.106 187 R CB 0.075 30.274 30.300 -0.168 0.000 1.090 187 R HN 0.172 nan 8.270 nan 0.000 0.502 188 M N -3.091 116.387 119.600 -0.203 0.000 2.195 188 M HA 0.015 4.497 4.480 0.002 0.000 0.243 188 M C 1.763 178.163 176.300 0.167 0.000 1.313 188 M CA 0.519 55.830 55.300 0.019 0.000 1.077 188 M CB 0.952 33.600 32.600 0.080 0.000 1.664 188 M HN 0.073 nan 8.290 nan 0.000 0.584 189 T N -2.704 111.917 114.554 0.111 0.000 3.039 189 T HA 0.049 4.400 4.350 0.002 0.000 0.250 189 T C 0.382 175.240 174.700 0.264 0.000 1.052 189 T CA 0.474 62.733 62.100 0.265 0.000 1.125 189 T CB -0.233 68.669 68.868 0.056 0.000 0.908 189 T HN 0.350 nan 8.240 nan 0.000 0.473 190 Y N 1.677 121.976 120.300 -0.001 0.000 3.477 190 Y HA 0.053 4.605 4.550 0.002 0.000 0.216 190 Y C 0.915 176.787 175.900 -0.047 0.000 1.296 190 Y CA 0.914 59.001 58.100 -0.021 0.000 1.535 190 Y CB -1.917 36.543 38.460 -0.000 0.000 1.482 190 Y HN 0.977 nan 8.280 nan 0.000 0.597 191 G N -0.800 107.962 108.800 -0.063 0.000 3.295 191 G HA2 -0.256 3.705 3.960 0.002 0.000 0.686 191 G HA3 -0.256 3.705 3.960 0.002 0.000 0.686 191 G C -0.387 174.481 174.900 -0.052 0.000 0.958 191 G CA -0.622 44.400 45.100 -0.130 0.000 0.787 191 G HN 0.509 nan 8.290 nan 0.000 0.523 192 Y N 2.668 122.984 120.300 0.028 0.000 2.881 192 Y HA 0.020 4.571 4.550 0.002 0.000 0.335 192 Y C 1.883 177.800 175.900 0.029 0.000 1.263 192 Y CA 0.055 58.165 58.100 0.015 0.000 1.572 192 Y CB 0.454 38.906 38.460 -0.013 0.000 1.237 192 Y HN 0.469 nan 8.280 nan 0.000 0.568 193 K N 2.726 123.241 120.400 0.192 0.000 2.706 193 K HA 0.085 4.406 4.320 0.002 0.000 0.290 193 K C 1.138 177.794 176.600 0.093 0.000 1.063 193 K CA 0.091 56.450 56.287 0.120 0.000 0.967 193 K CB 0.108 32.671 32.500 0.105 0.000 1.157 193 K HN 0.690 nan 8.250 nan 0.000 0.476 194 R N 0.287 120.823 120.500 0.060 0.000 2.225 194 R HA 0.010 4.351 4.340 0.002 0.000 0.194 194 R C 1.900 178.211 176.300 0.018 0.000 0.957 194 R CA 0.496 56.617 56.100 0.035 0.000 1.042 194 R CB 0.242 30.554 30.300 0.021 0.000 1.004 194 R HN 0.412 nan 8.270 nan 0.000 0.509 195 R N -0.322 120.194 120.500 0.027 0.000 2.334 195 R HA 0.171 4.512 4.340 0.002 0.000 0.212 195 R C 0.049 176.373 176.300 0.039 0.000 0.897 195 R CA 0.030 56.139 56.100 0.015 0.000 1.056 195 R CB -0.401 29.908 30.300 0.016 0.000 1.046 195 R HN -0.007 nan 8.270 nan 0.000 0.513 196 N N 0.582 119.318 118.700 0.059 0.000 2.453 196 N HA 0.028 4.770 4.740 0.002 0.000 0.253 196 N C -1.402 174.175 175.510 0.111 0.000 1.252 196 N CA -0.051 53.044 53.050 0.075 0.000 0.917 196 N CB 0.376 38.904 38.487 0.068 0.000 1.117 196 N HN 0.083 nan 8.380 nan 0.000 0.442 197 F N 2.931 122.834 119.950 -0.078 0.000 2.676 197 F HA 0.282 4.811 4.527 0.002 0.000 0.371 197 F C -0.387 175.334 175.800 -0.132 0.000 1.141 197 F CA -1.007 56.931 58.000 -0.103 0.000 1.133 197 F CB 0.074 39.028 39.000 -0.076 0.000 1.376 197 F HN 0.138 nan 8.300 nan 0.000 0.491 198 V N 4.106 123.750 119.914 -0.451 0.000 2.904 198 V HA 0.676 4.797 4.120 0.002 0.000 0.305 198 V C -1.357 174.331 176.094 -0.677 0.000 1.067 198 V CA -0.618 61.350 62.300 -0.553 0.000 1.044 198 V CB 1.720 33.201 31.823 -0.570 0.000 1.050 198 V HN 0.685 nan 8.190 nan 0.000 0.475 199 L N 4.425 125.324 121.223 -0.540 0.000 2.404 199 L HA 0.595 4.936 4.340 0.002 0.000 0.272 199 L C -0.491 176.208 176.870 -0.285 0.000 0.980 199 L CA -0.128 54.446 54.840 -0.444 0.000 0.836 199 L CB 1.476 43.264 42.059 -0.452 0.000 1.238 199 L HN 0.713 nan 8.230 nan 0.000 0.408 200 I N 5.386 125.858 120.570 -0.163 0.000 2.377 200 I HA 0.484 4.655 4.170 0.002 0.000 0.282 200 I C 0.273 176.385 176.117 -0.008 0.000 1.091 200 I CA -0.242 61.027 61.300 -0.052 0.000 1.207 200 I CB 0.714 38.758 38.000 0.073 0.000 1.429 200 I HN 0.676 nan 8.210 nan 0.000 0.491 201 A N 4.848 127.674 122.820 0.010 0.000 2.294 201 A HA 0.995 5.316 4.320 0.002 0.000 0.330 201 A C -0.161 177.538 177.584 0.191 0.000 1.133 201 A CA -0.264 51.845 52.037 0.120 0.000 0.836 201 A CB 1.502 20.631 19.000 0.216 0.000 1.190 201 A HN 0.775 nan 8.150 nan 0.000 0.492 202 A N 0.742 123.628 122.820 0.109 0.000 2.522 202 A HA 0.603 4.924 4.320 0.002 0.000 0.294 202 A C -0.774 176.820 177.584 0.017 0.000 1.001 202 A CA -0.875 51.201 52.037 0.066 0.000 0.642 202 A CB 0.495 19.512 19.000 0.030 0.000 1.326 202 A HN 0.731 nan 8.150 nan 0.000 0.435 203 R N -0.016 120.490 120.500 0.011 0.000 2.774 203 R HA 0.416 4.757 4.340 0.002 0.000 0.269 203 R C -2.500 173.762 176.300 -0.063 0.000 1.068 203 R CA -1.507 54.593 56.100 -0.001 0.000 1.180 203 R CB -0.703 29.636 30.300 0.064 0.000 1.077 203 R HN 0.480 nan 8.270 nan 0.000 0.513 204 P HA 0.023 nan 4.420 nan 0.000 0.268 204 P C -0.521 176.621 177.300 -0.263 0.000 1.205 204 P CA 0.337 63.386 63.100 -0.085 0.000 0.771 204 P CB 0.500 32.184 31.700 -0.026 0.000 0.858 205 S N 1.113 116.679 115.700 -0.222 0.000 3.886 205 S HA -0.110 4.361 4.470 0.002 0.000 0.398 205 S C 0.507 174.834 174.600 -0.456 0.000 0.931 205 S CA 0.526 58.533 58.200 -0.322 0.000 1.217 205 S CB -1.541 61.414 63.200 -0.409 0.000 0.874 205 S HN 0.531 nan 8.310 nan 0.000 0.521 206 M N -1.163 118.247 119.600 -0.316 0.000 2.231 206 M HA 0.269 4.750 4.480 0.002 0.000 0.347 206 M C 1.482 177.559 176.300 -0.371 0.000 0.901 206 M CA 1.143 56.238 55.300 -0.342 0.000 1.064 206 M CB 0.263 32.714 32.600 -0.248 0.000 1.861 206 M HN 0.963 nan 8.290 nan 0.000 0.638 207 G N 1.754 110.394 108.800 -0.266 0.000 2.144 207 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 207 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 207 G C 0.957 175.904 174.900 0.079 0.000 0.988 207 G CA 0.782 45.782 45.100 -0.165 0.000 0.659 207 G HN 0.423 nan 8.290 nan 0.000 0.522 208 K N -0.095 120.319 120.400 0.023 0.000 2.107 208 K HA -0.202 4.120 4.320 0.002 0.000 0.211 208 K C 2.394 179.099 176.600 0.175 0.000 1.049 208 K CA 2.481 58.822 56.287 0.090 0.000 0.927 208 K CB -0.256 32.286 32.500 0.069 0.000 0.714 208 K HN 0.448 nan 8.250 nan 0.000 0.452 209 T N -0.101 114.551 114.554 0.163 0.000 2.894 209 T HA 0.055 4.406 4.350 0.002 0.000 0.258 209 T C 1.869 176.695 174.700 0.209 0.000 1.043 209 T CA 0.887 63.087 62.100 0.167 0.000 1.141 209 T CB -0.148 68.799 68.868 0.131 0.000 0.873 209 T HN 0.368 nan 8.240 nan 0.000 0.449 210 A N 1.130 124.123 122.820 0.289 0.000 1.969 210 A HA 0.020 4.341 4.320 0.002 0.000 0.218 210 A C 1.960 179.853 177.584 0.514 0.000 1.169 210 A CA 1.054 53.343 52.037 0.420 0.000 0.635 210 A CB -0.929 18.408 19.000 0.561 0.000 0.810 210 A HN 0.455 nan 8.150 nan 0.000 0.445 211 F N 0.986 121.068 119.950 0.221 0.000 2.186 211 F HA -0.019 4.509 4.527 0.002 0.000 0.299 211 F C 2.392 178.156 175.800 -0.061 0.000 1.090 211 F CA 0.879 58.720 58.000 -0.264 0.000 1.307 211 F CB -0.381 38.362 39.000 -0.428 0.000 1.019 211 F HN 0.246 nan 8.300 nan 0.000 0.489 212 A N 0.506 123.328 122.820 0.005 0.000 1.854 212 A HA -0.084 4.237 4.320 0.002 0.000 0.214 212 A C 2.218 179.778 177.584 -0.039 0.000 1.192 212 A CA 1.510 53.509 52.037 -0.063 0.000 0.611 212 A CB -1.209 17.821 19.000 0.050 0.000 0.832 212 A HN 0.418 nan 8.150 nan 0.000 0.442 213 L N -0.804 120.450 121.223 0.052 0.000 2.450 213 L HA -0.155 4.186 4.340 0.002 0.000 0.224 213 L C 2.431 179.331 176.870 0.051 0.000 1.149 213 L CA 1.328 56.205 54.840 0.062 0.000 0.816 213 L CB -0.244 41.876 42.059 0.102 0.000 0.932 213 L HN 0.335 nan 8.230 nan 0.000 0.449 214 K N 0.292 120.719 120.400 0.045 0.000 2.044 214 K HA -0.096 4.225 4.320 0.002 0.000 0.204 214 K C 2.041 178.574 176.600 -0.112 0.000 1.045 214 K CA 1.317 57.626 56.287 0.037 0.000 0.951 214 K CB -0.099 32.506 32.500 0.175 0.000 0.738 214 K HN 0.202 nan 8.250 nan 0.000 0.443 215 Q N -0.088 119.587 119.800 -0.208 0.000 2.181 215 Q HA -0.111 4.230 4.340 0.002 0.000 0.205 215 Q C 1.997 177.930 176.000 -0.111 0.000 0.980 215 Q CA 1.313 56.986 55.803 -0.216 0.000 0.862 215 Q CB -0.253 28.359 28.738 -0.211 0.000 0.905 215 Q HN 0.402 nan 8.270 nan 0.000 0.429 216 A N 1.900 124.678 122.820 -0.071 0.000 1.873 216 A HA -0.275 4.046 4.320 0.002 0.000 0.218 216 A C 2.062 179.627 177.584 -0.031 0.000 1.193 216 A CA 1.893 53.913 52.037 -0.028 0.000 0.629 216 A CB -0.482 18.516 19.000 -0.004 0.000 0.826 216 A HN 0.230 nan 8.150 nan 0.000 0.447 217 K N -0.974 119.404 120.400 -0.037 0.000 2.031 217 K HA -0.141 4.180 4.320 0.002 0.000 0.205 217 K C 1.842 178.407 176.600 -0.059 0.000 1.049 217 K CA 1.131 57.396 56.287 -0.036 0.000 0.939 217 K CB -0.262 32.225 32.500 -0.022 0.000 0.717 217 K HN 0.394 nan 8.250 nan 0.000 0.438 218 N N 0.951 119.591 118.700 -0.099 0.000 2.132 218 N HA -0.210 4.531 4.740 0.002 0.000 0.191 218 N C 1.729 177.179 175.510 -0.101 0.000 1.015 218 N CA 1.732 54.702 53.050 -0.134 0.000 0.864 218 N CB -0.162 38.177 38.487 -0.247 0.000 1.006 218 N HN 0.342 nan 8.380 nan 0.000 0.430 219 M N -0.726 118.828 119.600 -0.077 0.000 2.200 219 M HA -0.019 4.463 4.480 0.002 0.000 0.265 219 M C 2.172 178.454 176.300 -0.030 0.000 1.066 219 M CA 0.764 56.037 55.300 -0.044 0.000 1.127 219 M CB -0.127 32.464 32.600 -0.015 0.000 1.379 219 M HN -0.029 nan 8.290 nan 0.000 0.420 220 S N 0.140 115.823 115.700 -0.028 0.000 2.481 220 S HA -0.116 4.355 4.470 0.002 0.000 0.231 220 S C 1.125 175.711 174.600 -0.024 0.000 0.996 220 S CA 1.139 59.327 58.200 -0.020 0.000 0.942 220 S CB -0.224 62.966 63.200 -0.018 0.000 0.768 220 S HN 0.351 nan 8.310 nan 0.000 0.520 221 D N 1.061 121.441 120.400 -0.034 0.000 2.240 221 D HA 0.057 4.699 4.640 0.002 0.000 0.206 221 D C 1.470 177.752 176.300 -0.031 0.000 0.963 221 D CA 0.426 54.407 54.000 -0.033 0.000 0.863 221 D CB -0.453 40.322 40.800 -0.042 0.000 0.973 221 D HN 0.341 nan 8.370 nan 0.000 0.501 222 N N 1.399 120.077 118.700 -0.035 0.000 2.485 222 N HA -0.118 4.624 4.740 0.002 0.000 0.199 222 N C -0.496 175.003 175.510 -0.018 0.000 1.236 222 N CA 0.380 53.412 53.050 -0.030 0.000 0.852 222 N CB 0.053 38.517 38.487 -0.038 0.000 1.018 222 N HN 0.027 nan 8.380 nan 0.000 0.457 223 D N 1.157 121.548 120.400 -0.016 0.000 2.746 223 D HA -0.165 4.477 4.640 0.002 0.000 0.241 223 D C -1.245 175.053 176.300 -0.004 0.000 1.140 223 D CA 0.911 54.906 54.000 -0.009 0.000 0.707 223 D CB -0.792 40.004 40.800 -0.007 0.000 1.034 223 D HN 0.396 nan 8.370 nan 0.000 0.423 224 D N -0.788 119.610 120.400 -0.004 0.000 2.493 224 D HA 0.470 5.112 4.640 0.002 0.000 0.239 224 D C 0.105 176.409 176.300 0.008 0.000 1.049 224 D CA -0.526 53.477 54.000 0.004 0.000 1.008 224 D CB 2.018 42.822 40.800 0.007 0.000 1.398 224 D HN -0.090 nan 8.370 nan 0.000 0.513 225 V N 1.145 121.069 119.914 0.016 0.000 2.370 225 V HA 0.320 4.441 4.120 0.002 0.000 0.279 225 V C -0.000 176.115 176.094 0.036 0.000 1.029 225 V CA -0.674 61.640 62.300 0.023 0.000 0.870 225 V CB 1.591 33.431 31.823 0.029 0.000 0.984 225 V HN 0.251 nan 8.190 nan 0.000 0.451 226 V N 4.676 124.612 119.914 0.036 0.000 2.334 226 V HA 0.387 4.508 4.120 0.002 0.000 0.281 226 V C -0.091 176.053 176.094 0.083 0.000 1.016 226 V CA -0.716 61.615 62.300 0.052 0.000 0.832 226 V CB 1.520 33.362 31.823 0.032 0.000 0.999 226 V HN 0.830 nan 8.190 nan 0.000 0.439 227 N N 4.125 122.911 118.700 0.144 0.000 2.469 227 N HA 0.338 5.079 4.740 0.002 0.000 0.239 227 N C -0.670 175.012 175.510 0.288 0.000 1.053 227 N CA -0.326 52.877 53.050 0.256 0.000 0.937 227 N CB 1.185 39.898 38.487 0.378 0.000 1.163 227 N HN 0.573 nan 8.380 nan 0.000 0.509 228 L N 4.017 125.352 121.223 0.186 0.000 2.261 228 L HA 0.265 4.606 4.340 0.002 0.000 0.289 228 L C -0.648 176.339 176.870 0.195 0.000 1.059 228 L CA -0.458 54.487 54.840 0.175 0.000 0.816 228 L CB -0.103 42.005 42.059 0.081 0.000 1.191 228 L HN 0.491 nan 8.230 nan 0.000 0.431 229 H N 2.656 121.849 119.070 0.205 0.000 2.818 229 H HA 0.353 4.910 4.556 0.002 0.000 0.269 229 H C -0.012 175.409 175.328 0.154 0.000 1.277 229 H CA -0.043 56.139 56.048 0.224 0.000 1.290 229 H CB 0.386 30.260 29.762 0.186 0.000 1.479 229 H HN 0.617 nan 8.280 nan 0.000 0.507 230 S N 3.215 119.024 115.700 0.182 0.000 2.415 230 S HA 0.147 4.618 4.470 0.002 0.000 0.313 230 S C 0.546 175.202 174.600 0.092 0.000 1.067 230 S CA -0.768 57.502 58.200 0.117 0.000 1.099 230 S CB 0.267 63.506 63.200 0.066 0.000 0.991 230 S HN 0.413 nan 8.310 nan 0.000 0.491 231 L N 2.493 123.770 121.223 0.090 0.000 2.446 231 L HA 0.365 4.707 4.340 0.002 0.000 0.219 231 L C 2.395 179.255 176.870 -0.016 0.000 1.116 231 L CA 0.841 55.714 54.840 0.056 0.000 0.844 231 L CB -0.617 41.494 42.059 0.086 0.000 0.970 231 L HN 0.745 nan 8.230 nan 0.000 0.457 232 E N -0.200 119.955 120.200 -0.076 0.000 2.127 232 E HA 0.098 4.450 4.350 0.002 0.000 0.191 232 E C 1.033 177.573 176.600 -0.100 0.000 0.964 232 E CA 0.319 56.617 56.400 -0.170 0.000 0.832 232 E CB 0.342 29.808 29.700 -0.391 0.000 0.790 232 E HN 0.333 nan 8.360 nan 0.000 0.465 233 M N -0.234 119.330 119.600 -0.059 0.000 2.686 233 M HA 0.430 4.912 4.480 0.002 0.000 0.262 233 M C 0.631 176.923 176.300 -0.013 0.000 1.139 233 M CA -0.607 54.673 55.300 -0.033 0.000 0.928 233 M CB 1.191 33.780 32.600 -0.019 0.000 1.482 233 M HN -0.033 nan 8.290 nan 0.000 0.545 234 G N -0.258 108.537 108.800 -0.009 0.000 2.471 234 G HA2 0.320 4.281 3.960 0.002 0.000 0.332 234 G HA3 0.320 4.281 3.960 0.002 0.000 0.332 234 G C 0.129 175.025 174.900 -0.006 0.000 1.176 234 G CA -0.486 44.610 45.100 -0.005 0.000 0.949 234 G HN 0.809 nan 8.290 nan 0.000 0.488 235 K N -0.158 120.235 120.400 -0.011 0.000 2.281 235 K HA -0.103 4.218 4.320 0.002 0.000 0.203 235 K C 2.075 178.662 176.600 -0.022 0.000 1.046 235 K CA 1.256 57.528 56.287 -0.025 0.000 0.938 235 K CB -0.050 32.427 32.500 -0.038 0.000 0.737 235 K HN 0.471 nan 8.250 nan 0.000 0.458 236 K N 0.137 120.528 120.400 -0.014 0.000 2.020 236 K HA -0.089 4.232 4.320 0.002 0.000 0.206 236 K C 1.967 178.563 176.600 -0.007 0.000 1.038 236 K CA 1.267 57.547 56.287 -0.011 0.000 0.947 236 K CB -0.069 32.426 32.500 -0.009 0.000 0.744 236 K HN -0.017 nan 8.250 nan 0.000 0.442 237 E N 1.267 121.465 120.200 -0.003 0.000 2.130 237 E HA -0.183 4.168 4.350 0.002 0.000 0.196 237 E C 1.547 178.153 176.600 0.010 0.000 0.998 237 E CA 1.365 57.767 56.400 0.003 0.000 0.806 237 E CB -0.327 29.375 29.700 0.002 0.000 0.738 237 E HN 0.293 nan 8.360 nan 0.000 0.459 238 N N -0.324 118.382 118.700 0.009 0.000 2.149 238 N HA -0.133 4.609 4.740 0.002 0.000 0.188 238 N C 1.677 177.194 175.510 0.012 0.000 1.019 238 N CA 0.993 54.053 53.050 0.017 0.000 0.857 238 N CB -0.093 38.402 38.487 0.012 0.000 0.997 238 N HN 0.158 nan 8.380 nan 0.000 0.426 239 I N 1.025 121.595 120.570 0.000 0.000 2.277 239 I HA -0.196 3.976 4.170 0.002 0.000 0.243 239 I C 2.408 178.526 176.117 0.001 0.000 1.094 239 I CA 0.819 62.117 61.300 -0.004 0.000 1.393 239 I CB -0.222 37.770 38.000 -0.013 0.000 1.078 239 I HN 0.048 nan 8.210 nan 0.000 0.417 240 K N 1.350 121.750 120.400 0.000 0.000 2.160 240 K HA -0.211 4.110 4.320 0.002 0.000 0.206 240 K C 2.251 178.857 176.600 0.010 0.000 1.047 240 K CA 1.589 57.876 56.287 -0.001 0.000 0.930 240 K CB 0.028 32.526 32.500 -0.002 0.000 0.720 240 K HN 0.252 nan 8.250 nan 0.000 0.450 241 R N -0.060 120.454 120.500 0.024 0.000 2.100 241 R HA 0.049 4.391 4.340 0.002 0.000 0.220 241 R C 2.302 178.632 176.300 0.050 0.000 1.091 241 R CA 0.731 56.859 56.100 0.046 0.000 0.986 241 R CB -0.101 30.237 30.300 0.064 0.000 0.888 241 R HN 0.167 nan 8.270 nan 0.000 0.444 242 L N 0.477 121.721 121.223 0.036 0.000 2.275 242 L HA -0.132 4.209 4.340 0.002 0.000 0.215 242 L C 2.019 178.899 176.870 0.017 0.000 1.119 242 L CA 1.073 55.931 54.840 0.031 0.000 0.790 242 L CB -0.173 41.896 42.059 0.017 0.000 0.919 242 L HN 0.214 nan 8.230 nan 0.000 0.443 243 I N -1.571 119.003 120.570 0.007 0.000 2.296 243 I HA -0.166 4.005 4.170 0.002 0.000 0.242 243 I C 2.261 178.369 176.117 -0.016 0.000 1.087 243 I CA 0.541 61.835 61.300 -0.010 0.000 1.393 243 I CB -0.133 37.855 38.000 -0.020 0.000 1.093 243 I HN -0.097 nan 8.210 nan 0.000 0.421 244 V N 0.718 120.630 119.914 -0.003 0.000 2.867 244 V HA -0.231 3.891 4.120 0.002 0.000 0.260 244 V C 2.245 178.357 176.094 0.029 0.000 1.099 244 V CA 2.085 64.388 62.300 0.005 0.000 1.122 244 V CB -0.943 30.899 31.823 0.031 0.000 0.708 244 V HN 0.482 nan 8.190 nan 0.000 0.490 245 T N -0.403 114.177 114.554 0.044 0.000 3.031 245 T HA 0.148 4.499 4.350 0.002 0.000 0.254 245 T C 2.013 176.731 174.700 0.031 0.000 1.060 245 T CA 1.052 63.196 62.100 0.073 0.000 1.135 245 T CB 0.052 68.987 68.868 0.112 0.000 0.896 245 T HN 0.529 nan 8.240 nan 0.000 0.472 246 A N 1.305 124.128 122.820 0.005 0.000 1.874 246 A HA 0.322 4.643 4.320 0.002 0.000 0.214 246 A C 2.435 179.992 177.584 -0.046 0.000 1.189 246 A CA 1.403 53.432 52.037 -0.012 0.000 0.615 246 A CB -1.016 17.977 19.000 -0.011 0.000 0.830 246 A HN 0.472 nan 8.150 nan 0.000 0.443 247 G N -1.924 106.835 108.800 -0.069 0.000 2.813 247 G HA2 0.267 4.229 3.960 0.002 0.000 0.209 247 G HA3 0.267 4.229 3.960 0.002 0.000 0.209 247 G C 0.679 175.470 174.900 -0.182 0.000 1.150 247 G CA 0.980 46.019 45.100 -0.102 0.000 0.785 247 G HN 0.688 nan 8.290 nan 0.000 0.535 248 S N -0.957 114.600 115.700 -0.238 0.000 3.382 248 S HA -0.220 4.251 4.470 0.002 0.000 0.293 248 S C 0.725 174.870 174.600 -0.759 0.000 1.262 248 S CA 0.771 58.646 58.200 -0.543 0.000 0.969 248 S CB -2.228 60.682 63.200 -0.483 0.000 1.136 248 S HN 1.005 nan 8.310 nan 0.000 0.635 249 I N -0.270 120.080 120.570 -0.365 0.000 2.779 249 I HA 0.378 4.549 4.170 0.002 0.000 0.285 249 I C 0.574 176.645 176.117 -0.077 0.000 1.134 249 I CA -0.438 60.721 61.300 -0.235 0.000 1.398 249 I CB 0.490 38.398 38.000 -0.153 0.000 1.404 249 I HN 0.090 nan 8.210 nan 0.000 0.587 250 N N 3.676 122.412 118.700 0.061 0.000 2.497 250 N HA 0.102 4.843 4.740 0.002 0.000 0.268 250 N C 0.762 176.334 175.510 0.103 0.000 1.171 250 N CA 0.629 53.814 53.050 0.224 0.000 0.948 250 N CB 1.685 40.277 38.487 0.176 0.000 1.069 250 N HN 0.875 nan 8.380 nan 0.000 0.460 251 A N 3.755 126.636 122.820 0.102 0.000 1.933 251 A HA -0.183 4.138 4.320 0.002 0.000 0.218 251 A C 1.945 179.529 177.584 -0.001 0.000 1.175 251 A CA 1.379 53.438 52.037 0.036 0.000 0.628 251 A CB -0.391 18.622 19.000 0.022 0.000 0.814 251 A HN 0.870 nan 8.150 nan 0.000 0.444 252 Q N -0.392 119.403 119.800 -0.008 0.000 2.187 252 Q HA -0.113 4.228 4.340 0.002 0.000 0.199 252 Q C 1.865 177.830 176.000 -0.059 0.000 0.957 252 Q CA 1.184 56.963 55.803 -0.039 0.000 0.857 252 Q CB -0.059 28.651 28.738 -0.046 0.000 0.929 252 Q HN 0.670 nan 8.270 nan 0.000 0.453 253 K N 0.827 121.216 120.400 -0.018 0.000 1.971 253 K HA -0.213 4.108 4.320 0.002 0.000 0.221 253 K C 2.165 178.735 176.600 -0.051 0.000 1.050 253 K CA 1.811 58.096 56.287 -0.004 0.000 0.967 253 K CB -0.601 31.929 32.500 0.051 0.000 0.733 253 K HN 0.319 nan 8.250 nan 0.000 0.445 254 I N 1.240 121.771 120.570 -0.065 0.000 2.065 254 I HA -0.453 3.719 4.170 0.002 0.000 0.236 254 I C 2.116 178.191 176.117 -0.070 0.000 1.028 254 I CA 1.985 63.231 61.300 -0.091 0.000 1.299 254 I CB -0.267 37.676 38.000 -0.095 0.000 1.015 254 I HN 0.198 nan 8.210 nan 0.000 0.396 255 K N 0.557 120.922 120.400 -0.058 0.000 2.108 255 K HA -0.349 3.972 4.320 0.002 0.000 0.217 255 K C 1.483 178.053 176.600 -0.050 0.000 0.846 255 K CA 3.485 59.741 56.287 -0.051 0.000 1.014 255 K CB -0.974 31.492 32.500 -0.056 0.000 0.896 255 K HN 0.715 nan 8.250 nan 0.000 0.552 256 A N -2.705 120.074 122.820 -0.067 0.000 1.977 256 A HA 0.535 4.856 4.320 0.002 0.000 0.197 256 A C 1.917 179.466 177.584 -0.058 0.000 1.554 256 A CA 0.818 52.821 52.037 -0.056 0.000 1.037 256 A CB -0.402 18.561 19.000 -0.061 0.000 1.083 256 A HN 0.421 nan 8.150 nan 0.000 0.471 257 A N 0.411 123.162 122.820 -0.115 0.000 1.828 257 A HA 0.013 4.334 4.320 0.002 0.000 0.215 257 A C 1.839 179.451 177.584 0.046 0.000 1.203 257 A CA 2.460 54.431 52.037 -0.110 0.000 0.614 257 A CB -0.661 18.097 19.000 -0.403 0.000 0.844 257 A HN 0.567 nan 8.150 nan 0.000 0.445 258 R N -1.386 119.130 120.500 0.028 0.000 3.571 258 R HA -0.366 3.975 4.340 0.002 0.000 0.521 258 R C 1.818 178.185 176.300 0.112 0.000 0.320 258 R CA 2.958 59.054 56.100 -0.006 0.000 0.521 258 R CB -1.423 28.824 30.300 -0.088 0.000 0.607 258 R HN 0.518 nan 8.270 nan 0.000 0.285 259 R N -0.055 120.543 120.500 0.164 0.000 2.248 259 R HA -0.172 4.169 4.340 0.002 0.000 0.236 259 R C 0.481 176.960 176.300 0.299 0.000 1.111 259 R CA 2.715 58.997 56.100 0.303 0.000 0.894 259 R CB -0.945 29.477 30.300 0.202 0.000 0.905 259 R HN 0.665 nan 8.270 nan 0.000 0.426 260 D N -1.690 118.845 120.400 0.224 0.000 3.058 260 D HA 0.185 4.827 4.640 0.002 0.000 0.272 260 D C -0.386 176.075 176.300 0.269 0.000 1.350 260 D CA 0.105 54.227 54.000 0.204 0.000 0.863 260 D CB 0.182 41.072 40.800 0.150 0.000 1.064 260 D HN 0.249 nan 8.370 nan 0.000 0.488 261 F N 0.091 120.087 119.950 0.076 0.000 2.828 261 F HA 0.371 4.900 4.527 0.002 0.000 0.368 261 F C -0.378 175.445 175.800 0.038 0.000 0.877 261 F CA -0.093 57.933 58.000 0.043 0.000 1.071 261 F CB 0.672 39.684 39.000 0.019 0.000 1.006 261 F HN -0.047 nan 8.300 nan 0.000 0.598 262 A N 0.556 123.478 122.820 0.170 0.000 2.365 262 A HA 0.769 5.090 4.320 0.002 0.000 0.318 262 A C -0.641 177.024 177.584 0.135 0.000 1.091 262 A CA 0.106 52.186 52.037 0.071 0.000 0.763 262 A CB 1.001 20.000 19.000 -0.002 0.000 1.248 262 A HN 0.277 nan 8.150 nan 0.000 0.442 263 S N 0.680 116.446 115.700 0.109 0.000 2.569 263 S HA 0.666 5.137 4.470 0.002 0.000 0.280 263 S C -0.076 174.624 174.600 0.167 0.000 1.111 263 S CA -0.053 58.282 58.200 0.225 0.000 0.887 263 S CB 1.291 64.576 63.200 0.141 0.000 1.095 263 S HN 0.941 nan 8.310 nan 0.000 0.476 264 E N -0.586 119.769 120.200 0.258 0.000 3.680 264 E HA -0.226 4.125 4.350 0.002 0.000 0.309 264 E C -0.120 176.546 176.600 0.109 0.000 0.793 264 E CA 1.442 57.938 56.400 0.160 0.000 1.083 264 E CB -1.385 28.361 29.700 0.076 0.000 1.548 264 E HN 0.749 nan 8.360 nan 0.000 0.456 265 D N -0.931 119.504 120.400 0.058 0.000 2.333 265 D HA -0.046 4.595 4.640 0.002 0.000 0.208 265 D C 1.238 177.485 176.300 -0.089 0.000 0.984 265 D CA 0.569 54.521 54.000 -0.079 0.000 0.873 265 D CB -0.224 40.461 40.800 -0.192 0.000 0.935 265 D HN 0.367 nan 8.370 nan 0.000 0.521 266 W N 2.046 123.341 121.300 -0.009 0.000 2.387 266 W HA -0.033 4.628 4.660 0.002 0.000 0.272 266 W C 2.410 178.921 176.519 -0.013 0.000 1.224 266 W CA 0.928 58.268 57.345 -0.008 0.000 1.210 266 W CB -0.632 28.825 29.460 -0.004 0.000 1.125 266 W HN 0.001 nan 8.180 nan 0.000 0.572 267 G N 0.534 109.441 108.800 0.179 0.000 2.394 267 G HA2 -0.206 3.755 3.960 0.002 0.000 0.214 267 G HA3 -0.206 3.755 3.960 0.002 0.000 0.214 267 G C 1.472 176.395 174.900 0.038 0.000 1.176 267 G CA 0.738 45.893 45.100 0.092 0.000 0.786 267 G HN 0.227 nan 8.290 nan 0.000 0.533 268 K N -0.559 119.841 120.400 -0.000 0.000 2.288 268 K HA 0.132 4.454 4.320 0.002 0.000 0.201 268 K C 2.175 178.746 176.600 -0.048 0.000 1.048 268 K CA 0.270 56.532 56.287 -0.041 0.000 0.956 268 K CB -0.024 32.425 32.500 -0.084 0.000 0.746 268 K HN 0.263 nan 8.250 nan 0.000 0.461 269 L N 0.388 121.586 121.223 -0.041 0.000 2.084 269 L HA 0.026 4.368 4.340 0.002 0.000 0.202 269 L C 1.656 178.533 176.870 0.012 0.000 1.074 269 L CA 1.664 56.476 54.840 -0.047 0.000 0.757 269 L CB -0.282 41.708 42.059 -0.117 0.000 0.918 269 L HN -0.132 nan 8.230 nan 0.000 0.444 270 S N -0.106 115.633 115.700 0.065 0.000 2.595 270 S HA -0.064 4.407 4.470 0.002 0.000 0.235 270 S C 1.621 176.242 174.600 0.035 0.000 0.974 270 S CA 1.052 59.294 58.200 0.070 0.000 0.942 270 S CB -0.337 62.923 63.200 0.101 0.000 0.766 270 S HN 0.474 nan 8.310 nan 0.000 0.536 271 M N 0.829 120.440 119.600 0.017 0.000 2.800 271 M HA 0.245 4.726 4.480 0.002 0.000 0.257 271 M C 2.001 178.298 176.300 -0.006 0.000 1.309 271 M CA 0.981 56.283 55.300 0.004 0.000 1.202 271 M CB -0.722 31.876 32.600 -0.003 0.000 1.273 271 M HN 0.269 nan 8.290 nan 0.000 0.528 272 A N 1.394 124.206 122.820 -0.015 0.000 1.898 272 A HA -0.093 4.228 4.320 0.002 0.000 0.216 272 A C 2.005 179.582 177.584 -0.012 0.000 1.181 272 A CA 1.487 53.513 52.037 -0.019 0.000 0.620 272 A CB -1.039 17.942 19.000 -0.032 0.000 0.819 272 A HN 0.574 nan 8.150 nan 0.000 0.442 273 I N -0.138 120.429 120.570 -0.006 0.000 2.315 273 I HA -0.257 3.915 4.170 0.002 0.000 0.251 273 I C 2.583 178.700 176.117 0.000 0.000 1.125 273 I CA 1.113 62.412 61.300 -0.000 0.000 1.392 273 I CB -0.549 37.458 38.000 0.011 0.000 1.065 273 I HN 0.425 nan 8.210 nan 0.000 0.424 274 G N 0.158 108.959 108.800 0.002 0.000 2.404 274 G HA2 -0.178 3.783 3.960 0.002 0.000 0.215 274 G HA3 -0.178 3.783 3.960 0.002 0.000 0.215 274 G C 1.534 176.431 174.900 -0.005 0.000 1.174 274 G CA 0.258 45.359 45.100 0.000 0.000 0.780 274 G HN 0.257 nan 8.290 nan 0.000 0.537 275 E N 0.539 120.735 120.200 -0.007 0.000 2.049 275 E HA -0.143 4.209 4.350 0.002 0.000 0.198 275 E C 2.640 179.233 176.600 -0.011 0.000 1.007 275 E CA 0.879 57.273 56.400 -0.010 0.000 0.809 275 E CB -0.247 29.445 29.700 -0.012 0.000 0.749 275 E HN 0.324 nan 8.360 nan 0.000 0.450 276 I N 1.330 121.893 120.570 -0.011 0.000 2.286 276 I HA -0.202 3.969 4.170 0.002 0.000 0.248 276 I C 2.526 178.633 176.117 -0.016 0.000 1.115 276 I CA 1.385 62.677 61.300 -0.013 0.000 1.392 276 I CB -1.548 36.444 38.000 -0.013 0.000 1.065 276 I HN 0.033 nan 8.210 nan 0.000 0.418 277 S N 0.133 115.825 115.700 -0.013 0.000 2.489 277 S HA -0.052 4.419 4.470 0.002 0.000 0.228 277 S C 1.496 176.088 174.600 -0.014 0.000 0.995 277 S CA 0.606 58.797 58.200 -0.015 0.000 0.934 277 S CB -0.487 62.707 63.200 -0.010 0.000 0.771 277 S HN 0.355 nan 8.310 nan 0.000 0.522 278 N N 1.862 120.555 118.700 -0.012 0.000 2.276 278 N HA 0.209 4.951 4.740 0.002 0.000 0.212 278 N C -0.095 175.408 175.510 -0.013 0.000 1.127 278 N CA 0.047 53.090 53.050 -0.011 0.000 0.834 278 N CB 0.536 39.018 38.487 -0.009 0.000 1.014 278 N HN 0.602 nan 8.380 nan 0.000 0.491 279 S N -1.603 114.088 115.700 -0.015 0.000 2.718 279 S HA 0.360 4.831 4.470 0.002 0.000 0.300 279 S C 0.250 174.840 174.600 -0.017 0.000 1.117 279 S CA -0.855 57.336 58.200 -0.016 0.000 1.002 279 S CB 1.197 64.387 63.200 -0.017 0.000 1.092 279 S HN 0.191 nan 8.310 nan 0.000 0.542 280 N N 0.144 118.836 118.700 -0.015 0.000 2.320 280 N HA 0.232 4.973 4.740 0.002 0.000 0.237 280 N C -0.635 174.867 175.510 -0.014 0.000 1.129 280 N CA -0.196 52.847 53.050 -0.012 0.000 0.854 280 N CB 0.073 38.557 38.487 -0.004 0.000 1.083 280 N HN 0.479 nan 8.380 nan 0.000 0.504 281 I N 1.461 122.018 120.570 -0.023 0.000 2.471 281 I HA 0.090 4.261 4.170 0.002 0.000 0.286 281 I C 0.090 176.169 176.117 -0.063 0.000 1.079 281 I CA 0.193 61.476 61.300 -0.028 0.000 1.398 281 I CB 0.194 38.178 38.000 -0.027 0.000 1.403 281 I HN 0.086 nan 8.210 nan 0.000 0.530 282 N N 7.028 125.682 118.700 -0.077 0.000 2.372 282 N HA 0.563 5.305 4.740 0.002 0.000 0.285 282 N C -0.894 174.440 175.510 -0.293 0.000 1.008 282 N CA -0.598 52.329 53.050 -0.206 0.000 0.880 282 N CB 2.421 40.797 38.487 -0.186 0.000 1.239 282 N HN 0.428 nan 8.380 nan 0.000 0.484 283 I N 2.905 123.227 120.570 -0.413 0.000 2.389 283 I HA 0.375 4.546 4.170 0.002 0.000 0.288 283 I C -1.024 174.786 176.117 -0.512 0.000 0.999 283 I CA -0.617 60.489 61.300 -0.324 0.000 1.129 283 I CB 0.836 38.744 38.000 -0.154 0.000 1.288 283 I HN 0.313 nan 8.210 nan 0.000 0.444 284 F N 4.536 124.380 119.950 -0.177 0.000 2.436 284 F HA 0.311 4.839 4.527 0.002 0.000 0.340 284 F C 0.611 176.378 175.800 -0.056 0.000 1.113 284 F CA -0.661 57.253 58.000 -0.142 0.000 1.022 284 F CB 1.282 40.098 39.000 -0.308 0.000 1.128 284 F HN 0.491 nan 8.300 nan 0.000 0.466 285 D N 1.221 121.709 120.400 0.148 0.000 2.673 285 D HA 0.033 4.674 4.640 0.002 0.000 0.278 285 D C -0.006 176.335 176.300 0.068 0.000 1.393 285 D CA -0.427 53.626 54.000 0.088 0.000 0.805 285 D CB 0.016 40.837 40.800 0.036 0.000 1.110 285 D HN 0.398 nan 8.370 nan 0.000 0.476 286 K N 0.604 121.054 120.400 0.083 0.000 2.448 286 K HA 0.284 4.605 4.320 0.002 0.000 0.278 286 K C 1.249 177.818 176.600 -0.051 0.000 1.009 286 K CA 0.245 56.523 56.287 -0.016 0.000 0.995 286 K CB 1.140 33.554 32.500 -0.143 0.000 0.917 286 K HN 0.029 nan 8.250 nan 0.000 0.481 287 A N 4.000 126.790 122.820 -0.050 0.000 1.851 287 A HA -0.055 4.267 4.320 0.002 0.000 0.216 287 A C 1.075 178.627 177.584 -0.054 0.000 1.195 287 A CA 1.749 53.763 52.037 -0.038 0.000 0.622 287 A CB -0.740 18.242 19.000 -0.029 0.000 0.831 287 A HN 0.778 nan 8.150 nan 0.000 0.444 288 G N 0.255 108.999 108.800 -0.094 0.000 2.428 288 G HA2 0.518 4.479 3.960 0.002 0.000 0.320 288 G HA3 0.518 4.479 3.960 0.002 0.000 0.320 288 G C -0.635 174.152 174.900 -0.189 0.000 1.098 288 G CA -0.426 44.617 45.100 -0.095 0.000 0.984 288 G HN 0.464 nan 8.290 nan 0.000 0.444 289 Q N 1.542 121.261 119.800 -0.136 0.000 2.348 289 Q HA 0.393 4.734 4.340 0.002 0.000 0.265 289 Q C -0.053 175.943 176.000 -0.006 0.000 0.998 289 Q CA -0.635 55.069 55.803 -0.165 0.000 0.831 289 Q CB 2.083 30.806 28.738 -0.025 0.000 1.251 289 Q HN 0.636 nan 8.270 nan 0.000 0.456 290 S N 0.342 116.066 115.700 0.039 0.000 2.632 290 S HA 0.219 4.690 4.470 0.002 0.000 0.271 290 S C 1.248 175.918 174.600 0.116 0.000 1.260 290 S CA -0.779 57.466 58.200 0.074 0.000 1.010 290 S CB 1.224 64.464 63.200 0.067 0.000 0.965 290 S HN 0.419 nan 8.310 nan 0.000 0.534 291 V N 2.373 122.334 119.914 0.079 0.000 2.453 291 V HA -0.249 3.872 4.120 0.002 0.000 0.252 291 V C 2.080 178.267 176.094 0.154 0.000 1.068 291 V CA 2.436 64.787 62.300 0.085 0.000 1.070 291 V CB -1.576 30.288 31.823 0.068 0.000 0.664 291 V HN 0.849 nan 8.190 nan 0.000 0.461 292 N N -0.908 117.871 118.700 0.130 0.000 2.244 292 N HA -0.153 4.588 4.740 0.002 0.000 0.183 292 N C 1.676 177.273 175.510 0.144 0.000 1.016 292 N CA 1.229 54.345 53.050 0.109 0.000 0.866 292 N CB -0.429 38.051 38.487 -0.010 0.000 0.980 292 N HN 0.665 nan 8.380 nan 0.000 0.430 293 Y N 1.528 121.847 120.300 0.032 0.000 2.114 293 Y HA -0.088 4.463 4.550 0.002 0.000 0.284 293 Y C 1.852 177.757 175.900 0.008 0.000 1.143 293 Y CA 1.428 59.539 58.100 0.019 0.000 1.135 293 Y CB -0.261 38.210 38.460 0.018 0.000 0.980 293 Y HN -0.017 nan 8.280 nan 0.000 0.499 294 I N -0.942 119.680 120.570 0.088 0.000 2.264 294 I HA -0.354 3.818 4.170 0.002 0.000 0.248 294 I C 2.392 178.445 176.117 -0.107 0.000 1.111 294 I CA 1.346 62.559 61.300 -0.146 0.000 1.382 294 I CB -0.678 37.122 38.000 -0.333 0.000 1.060 294 I HN 0.508 nan 8.210 nan 0.000 0.418 295 W N 1.701 122.900 121.300 -0.168 0.000 2.315 295 W HA -0.296 4.365 4.660 0.002 0.000 0.323 295 W C 2.944 179.372 176.519 -0.152 0.000 1.233 295 W CA 2.191 59.454 57.345 -0.136 0.000 1.267 295 W CB -0.778 28.624 29.460 -0.098 0.000 1.160 295 W HN 0.155 nan 8.180 nan 0.000 0.474 296 S N 0.610 116.418 115.700 0.180 0.000 2.365 296 S HA -0.198 4.273 4.470 0.002 0.000 0.225 296 S C 1.909 176.459 174.600 -0.082 0.000 1.039 296 S CA 1.791 60.012 58.200 0.034 0.000 1.033 296 S CB -0.386 62.763 63.200 -0.085 0.000 0.887 296 S HN 0.079 nan 8.310 nan 0.000 0.447 297 K N 0.631 120.876 120.400 -0.258 0.000 2.362 297 K HA 0.023 4.344 4.320 0.002 0.000 0.200 297 K C 2.042 178.545 176.600 -0.161 0.000 1.046 297 K CA 1.165 57.254 56.287 -0.330 0.000 0.952 297 K CB -0.934 31.092 32.500 -0.791 0.000 0.753 297 K HN 0.478 nan 8.250 nan 0.000 0.466 298 T N 0.764 115.248 114.554 -0.116 0.000 2.852 298 T HA 0.003 4.354 4.350 0.002 0.000 0.256 298 T C 1.916 176.587 174.700 -0.049 0.000 1.038 298 T CA 0.613 62.663 62.100 -0.084 0.000 1.141 298 T CB 0.049 68.811 68.868 -0.176 0.000 0.869 298 T HN 0.244 nan 8.240 nan 0.000 0.439 299 R N 1.244 121.731 120.500 -0.021 0.000 2.080 299 R HA -0.158 4.183 4.340 0.002 0.000 0.236 299 R C 2.648 178.958 176.300 0.017 0.000 1.137 299 R CA 1.617 57.728 56.100 0.019 0.000 0.943 299 R CB -0.469 29.884 30.300 0.089 0.000 0.846 299 R HN 0.458 nan 8.270 nan 0.000 0.431 300 Q N 0.365 120.174 119.800 0.014 0.000 2.077 300 Q HA -0.170 4.171 4.340 0.002 0.000 0.206 300 Q C 1.701 177.723 176.000 0.037 0.000 0.989 300 Q CA 2.335 58.152 55.803 0.022 0.000 0.853 300 Q CB -0.004 28.744 28.738 0.015 0.000 0.907 300 Q HN 0.310 nan 8.270 nan 0.000 0.418 301 T N 0.352 114.936 114.554 0.050 0.000 2.867 301 T HA -0.109 4.242 4.350 0.002 0.000 0.268 301 T C 1.601 176.324 174.700 0.039 0.000 1.057 301 T CA 1.338 63.479 62.100 0.069 0.000 1.136 301 T CB -0.089 68.846 68.868 0.112 0.000 0.874 301 T HN 0.256 nan 8.240 nan 0.000 0.466 302 K N 0.775 121.187 120.400 0.021 0.000 2.167 302 K HA 0.052 4.373 4.320 0.002 0.000 0.203 302 K C 2.507 179.114 176.600 0.012 0.000 1.052 302 K CA 0.559 56.852 56.287 0.010 0.000 0.956 302 K CB 0.057 32.552 32.500 -0.008 0.000 0.735 302 K HN 0.138 nan 8.250 nan 0.000 0.451 303 R N 0.917 121.427 120.500 0.016 0.000 2.062 303 R HA -0.066 4.275 4.340 0.002 0.000 0.229 303 R C 1.721 178.031 176.300 0.016 0.000 1.128 303 R CA 1.461 57.570 56.100 0.016 0.000 0.960 303 R CB 0.070 30.381 30.300 0.018 0.000 0.855 303 R HN 0.018 nan 8.270 nan 0.000 0.432 304 K N -0.006 120.406 120.400 0.021 0.000 2.211 304 K HA -0.060 4.261 4.320 0.002 0.000 0.203 304 K C 0.070 176.679 176.600 0.016 0.000 1.050 304 K CA 0.995 57.294 56.287 0.020 0.000 0.945 304 K CB -0.050 32.465 32.500 0.026 0.000 0.732 304 K HN 0.319 nan 8.250 nan 0.000 0.451 305 N N 1.947 120.657 118.700 0.017 0.000 2.800 305 N HA 0.173 4.915 4.740 0.002 0.000 0.240 305 N C -2.745 172.772 175.510 0.011 0.000 1.096 305 N CA -1.423 51.635 53.050 0.014 0.000 0.877 305 N CB 1.432 39.929 38.487 0.017 0.000 1.138 305 N HN -0.005 nan 8.380 nan 0.000 0.509 306 P HA 0.171 nan 4.420 nan 0.000 0.277 306 P C 0.949 178.253 177.300 0.006 0.000 1.240 306 P CA 0.421 63.525 63.100 0.007 0.000 0.798 306 P CB 1.330 33.034 31.700 0.006 0.000 0.979 307 G N 1.541 110.344 108.800 0.005 0.000 2.377 307 G HA2 -0.261 3.700 3.960 0.002 0.000 0.250 307 G HA3 -0.261 3.700 3.960 0.002 0.000 0.250 307 G C 0.096 174.999 174.900 0.006 0.000 1.039 307 G CA 0.789 45.892 45.100 0.005 0.000 0.625 307 G HN 0.822 nan 8.290 nan 0.000 0.526 308 K N 0.700 121.103 120.400 0.006 0.000 2.098 308 K HA 0.744 5.065 4.320 0.002 0.000 0.258 308 K C 0.203 176.808 176.600 0.008 0.000 0.973 308 K CA -1.044 55.247 56.287 0.007 0.000 0.898 308 K CB 1.555 34.059 32.500 0.007 0.000 1.057 308 K HN 0.302 nan 8.250 nan 0.000 0.447 309 R N 0.822 121.327 120.500 0.010 0.000 2.531 309 R HA 0.319 4.660 4.340 0.002 0.000 0.273 309 R C -0.551 175.758 176.300 0.014 0.000 1.070 309 R CA -0.742 55.364 56.100 0.011 0.000 1.112 309 R CB 1.090 31.399 30.300 0.016 0.000 1.049 309 R HN 0.348 nan 8.270 nan 0.000 0.508 310 V N 3.809 123.729 119.914 0.011 0.000 2.604 310 V HA 0.413 4.534 4.120 0.002 0.000 0.305 310 V C -0.506 175.598 176.094 0.016 0.000 1.043 310 V CA -0.829 61.480 62.300 0.016 0.000 0.888 310 V CB 1.816 33.645 31.823 0.008 0.000 0.995 310 V HN 0.503 nan 8.190 nan 0.000 0.429 311 I N 4.120 124.709 120.570 0.031 0.000 2.474 311 I HA 0.518 4.689 4.170 0.002 0.000 0.294 311 I C -0.297 175.848 176.117 0.047 0.000 1.005 311 I CA -0.490 60.829 61.300 0.031 0.000 1.113 311 I CB 2.110 40.134 38.000 0.041 0.000 1.289 311 I HN 0.300 nan 8.210 nan 0.000 0.436 312 V N 6.500 126.432 119.914 0.030 0.000 2.293 312 V HA 0.446 4.567 4.120 0.002 0.000 0.275 312 V C 0.146 176.278 176.094 0.063 0.000 1.021 312 V CA -0.550 61.785 62.300 0.059 0.000 0.815 312 V CB 0.755 32.564 31.823 -0.022 0.000 1.025 312 V HN 0.621 nan 8.190 nan 0.000 0.448 313 M N 5.425 125.097 119.600 0.121 0.000 2.314 313 M HA 0.618 5.099 4.480 0.002 0.000 0.342 313 M C -0.779 175.616 176.300 0.158 0.000 1.171 313 M CA -0.235 55.127 55.300 0.104 0.000 1.098 313 M CB 1.787 34.441 32.600 0.090 0.000 1.559 313 M HN 0.409 nan 8.290 nan 0.000 0.459 314 I N 1.304 121.949 120.570 0.125 0.000 2.468 314 I HA 0.161 4.332 4.170 0.002 0.000 0.285 314 I C -0.633 175.584 176.117 0.167 0.000 1.039 314 I CA -0.562 60.830 61.300 0.154 0.000 1.074 314 I CB 1.895 39.960 38.000 0.108 0.000 1.228 314 I HN 0.562 nan 8.210 nan 0.000 0.436 315 D N 6.540 127.058 120.400 0.197 0.000 2.713 315 D HA 0.185 4.826 4.640 0.002 0.000 0.229 315 D C -1.446 175.070 176.300 0.359 0.000 1.136 315 D CA 0.322 54.452 54.000 0.217 0.000 1.010 315 D CB -0.266 40.623 40.800 0.148 0.000 1.084 315 D HN 0.334 nan 8.370 nan 0.000 0.495 316 Y N 0.448 120.789 120.300 0.069 0.000 2.890 316 Y HA -0.145 4.407 4.550 0.002 0.000 0.091 316 Y C 0.177 176.115 175.900 0.063 0.000 2.429 316 Y CA -0.647 57.489 58.100 0.060 0.000 1.213 316 Y CB -1.202 37.291 38.460 0.055 0.000 1.915 316 Y HN 0.115 nan 8.280 nan 0.000 0.263 317 L N 2.366 123.612 121.223 0.038 0.000 2.191 317 L HA -0.131 4.210 4.340 0.002 0.000 0.212 317 L C 1.670 178.562 176.870 0.035 0.000 1.103 317 L CA 2.207 57.076 54.840 0.049 0.000 0.769 317 L CB -0.061 42.019 42.059 0.035 0.000 0.908 317 L HN 0.719 nan 8.230 nan 0.000 0.438 318 Q N -1.497 118.288 119.800 -0.024 0.000 2.354 318 Q HA 0.080 4.421 4.340 0.002 0.000 0.203 318 Q C 1.655 177.719 176.000 0.107 0.000 0.933 318 Q CA 0.578 56.385 55.803 0.005 0.000 0.901 318 Q CB -0.072 28.617 28.738 -0.081 0.000 1.007 318 Q HN 0.327 nan 8.270 nan 0.000 0.495 319 L N -0.214 121.139 121.223 0.218 0.000 2.591 319 L HA 0.150 4.491 4.340 0.002 0.000 0.228 319 L C 0.083 177.028 176.870 0.125 0.000 1.133 319 L CA 0.494 55.461 54.840 0.213 0.000 0.880 319 L CB -0.200 42.027 42.059 0.280 0.000 1.033 319 L HN 0.176 nan 8.230 nan 0.000 0.450 320 L N 0.082 121.370 121.223 0.107 0.000 2.461 320 L HA 0.015 4.357 4.340 0.002 0.000 0.272 320 L C 0.772 177.672 176.870 0.050 0.000 1.197 320 L CA 0.201 55.085 54.840 0.073 0.000 0.836 320 L CB 0.401 42.499 42.059 0.065 0.000 1.105 320 L HN 0.099 nan 8.230 nan 0.000 0.477 321 E N 4.830 125.050 120.200 0.033 0.000 2.194 321 E HA 0.219 4.570 4.350 0.002 0.000 0.284 321 E C -2.129 174.485 176.600 0.023 0.000 1.035 321 E CA -1.842 54.571 56.400 0.021 0.000 0.836 321 E CB 0.980 30.682 29.700 0.003 0.000 1.070 321 E HN 0.258 nan 8.360 nan 0.000 0.401 322 P HA -0.003 nan 4.420 nan 0.000 0.274 322 P C -0.348 176.960 177.300 0.013 0.000 1.260 322 P CA 0.047 63.158 63.100 0.018 0.000 0.793 322 P CB 0.947 32.657 31.700 0.017 0.000 1.048 323 A N 0.774 123.599 122.820 0.009 0.000 1.911 323 A HA 0.019 4.340 4.320 0.002 0.000 0.212 323 A C 0.900 178.485 177.584 0.001 0.000 1.189 323 A CA 1.051 53.090 52.037 0.003 0.000 0.639 323 A CB -0.421 18.577 19.000 -0.003 0.000 0.839 323 A HN 0.498 nan 8.150 nan 0.000 0.449 324 K N 0.418 120.820 120.400 0.003 0.000 2.292 324 K HA 0.549 4.870 4.320 0.002 0.000 0.270 324 K C 0.752 177.356 176.600 0.006 0.000 1.062 324 K CA 0.165 56.454 56.287 0.004 0.000 0.916 324 K CB 1.491 33.993 32.500 0.004 0.000 1.166 324 K HN 0.255 nan 8.250 nan 0.000 0.458 325 A N 3.903 126.726 122.820 0.005 0.000 1.883 325 A HA -0.171 4.151 4.320 0.002 0.000 0.217 325 A C 0.743 178.332 177.584 0.008 0.000 1.186 325 A CA 1.219 53.260 52.037 0.007 0.000 0.624 325 A CB -0.334 18.669 19.000 0.005 0.000 0.822 325 A HN 0.787 nan 8.150 nan 0.000 0.444 326 N N 0.950 119.654 118.700 0.007 0.000 2.807 326 N HA 0.279 5.020 4.740 0.002 0.000 0.259 326 N C -1.374 174.141 175.510 0.008 0.000 1.149 326 N CA -0.174 52.881 53.050 0.007 0.000 1.042 326 N CB 0.315 38.806 38.487 0.006 0.000 1.367 326 N HN 0.342 nan 8.380 nan 0.000 0.516 327 D N -0.192 120.214 120.400 0.010 0.000 2.622 327 D HA 0.100 4.741 4.640 0.002 0.000 0.255 327 D C -0.648 175.659 176.300 0.012 0.000 1.246 327 D CA -0.510 53.496 54.000 0.010 0.000 0.795 327 D CB 1.566 42.372 40.800 0.010 0.000 1.369 327 D HN 0.276 nan 8.370 nan 0.000 0.425 328 S N 1.130 116.837 115.700 0.012 0.000 2.549 328 S HA 0.120 4.591 4.470 0.002 0.000 0.286 328 S C 1.228 175.836 174.600 0.014 0.000 1.314 328 S CA -0.342 57.865 58.200 0.013 0.000 1.062 328 S CB 1.848 65.055 63.200 0.012 0.000 0.865 328 S HN 0.538 nan 8.310 nan 0.000 0.498 329 R N 2.751 123.260 120.500 0.014 0.000 2.096 329 R HA -0.119 4.222 4.340 0.002 0.000 0.240 329 R C 2.001 178.310 176.300 0.016 0.000 1.139 329 R CA 2.585 58.694 56.100 0.015 0.000 0.952 329 R CB -1.716 28.593 30.300 0.015 0.000 0.854 329 R HN 0.836 nan 8.270 nan 0.000 0.436 330 T N 0.145 114.708 114.554 0.015 0.000 2.849 330 T HA -0.073 4.278 4.350 0.002 0.000 0.270 330 T C 1.355 176.066 174.700 0.018 0.000 1.066 330 T CA 1.693 63.803 62.100 0.016 0.000 1.130 330 T CB -0.312 68.565 68.868 0.015 0.000 0.864 330 T HN 0.500 nan 8.240 nan 0.000 0.481 331 N N 0.205 118.915 118.700 0.017 0.000 2.376 331 N HA 0.011 4.752 4.740 0.002 0.000 0.177 331 N C 2.097 177.617 175.510 0.017 0.000 1.024 331 N CA 0.303 53.363 53.050 0.017 0.000 0.893 331 N CB 0.095 38.591 38.487 0.015 0.000 0.980 331 N HN 0.469 nan 8.380 nan 0.000 0.439 332 Q N 0.629 120.439 119.800 0.017 0.000 2.046 332 Q HA -0.057 4.284 4.340 0.002 0.000 0.200 332 Q C 1.837 177.849 176.000 0.020 0.000 0.975 332 Q CA 0.909 56.723 55.803 0.018 0.000 0.836 332 Q CB 0.107 28.856 28.738 0.019 0.000 0.896 332 Q HN 0.362 nan 8.270 nan 0.000 0.428 333 I N 0.629 121.213 120.570 0.023 0.000 2.454 333 I HA -0.189 3.982 4.170 0.002 0.000 0.254 333 I C 2.038 178.174 176.117 0.032 0.000 1.156 333 I CA 1.125 62.443 61.300 0.029 0.000 1.433 333 I CB -1.077 36.940 38.000 0.028 0.000 1.082 333 I HN 0.083 nan 8.210 nan 0.000 0.432 334 S N 0.345 116.061 115.700 0.027 0.000 2.357 334 S HA -0.171 4.300 4.470 0.002 0.000 0.221 334 S C 1.956 176.565 174.600 0.016 0.000 1.031 334 S CA 0.924 59.139 58.200 0.025 0.000 0.982 334 S CB -0.244 62.970 63.200 0.023 0.000 0.853 334 S HN 0.480 nan 8.310 nan 0.000 0.458 335 Q N 1.228 121.035 119.800 0.013 0.000 2.096 335 Q HA -0.138 4.203 4.340 0.002 0.000 0.204 335 Q C 2.030 178.032 176.000 0.002 0.000 0.982 335 Q CA 1.483 57.291 55.803 0.008 0.000 0.850 335 Q CB -0.399 28.344 28.738 0.009 0.000 0.901 335 Q HN 0.553 nan 8.270 nan 0.000 0.422 336 I N 0.159 120.733 120.570 0.006 0.000 2.133 336 I HA -0.244 3.927 4.170 0.002 0.000 0.238 336 I C 2.738 178.832 176.117 -0.039 0.000 1.074 336 I CA 1.234 62.533 61.300 -0.001 0.000 1.342 336 I CB -0.634 37.377 38.000 0.019 0.000 1.053 336 I HN 0.187 nan 8.210 nan 0.000 0.404 337 S N 0.840 116.532 115.700 -0.013 0.000 2.359 337 S HA -0.246 4.225 4.470 0.002 0.000 0.223 337 S C 2.263 176.778 174.600 -0.142 0.000 1.039 337 S CA 1.620 59.798 58.200 -0.037 0.000 1.042 337 S CB -0.266 62.982 63.200 0.080 0.000 0.915 337 S HN 0.260 nan 8.310 nan 0.000 0.439 338 R N 0.268 120.731 120.500 -0.061 0.000 2.083 338 R HA -0.107 4.235 4.340 0.002 0.000 0.237 338 R C 2.003 178.255 176.300 -0.080 0.000 1.137 338 R CA 1.920 57.986 56.100 -0.057 0.000 0.951 338 R CB -0.639 29.654 30.300 -0.013 0.000 0.851 338 R HN 0.473 nan 8.270 nan 0.000 0.434 339 D N 0.508 120.875 120.400 -0.054 0.000 2.117 339 D HA -0.123 4.518 4.640 0.002 0.000 0.197 339 D C 1.936 178.193 176.300 -0.072 0.000 0.987 339 D CA 0.856 54.856 54.000 -0.001 0.000 0.829 339 D CB -0.165 40.655 40.800 0.034 0.000 0.961 339 D HN 0.115 nan 8.370 nan 0.000 0.460 340 L N 0.404 121.489 121.223 -0.231 0.000 2.042 340 L HA -0.225 4.117 4.340 0.002 0.000 0.210 340 L C 2.377 178.885 176.870 -0.603 0.000 1.076 340 L CA 1.277 55.854 54.840 -0.438 0.000 0.749 340 L CB -0.322 41.353 42.059 -0.640 0.000 0.893 340 L HN 0.061 nan 8.230 nan 0.000 0.432 341 K N 0.391 120.407 120.400 -0.641 0.000 2.002 341 K HA -0.209 4.112 4.320 0.002 0.000 0.209 341 K C 2.183 178.656 176.600 -0.211 0.000 1.048 341 K CA 1.339 57.370 56.287 -0.428 0.000 0.930 341 K CB 0.008 32.362 32.500 -0.242 0.000 0.714 341 K HN 0.085 nan 8.250 nan 0.000 0.438 342 K N 0.494 120.822 120.400 -0.121 0.000 2.077 342 K HA -0.257 4.065 4.320 0.002 0.000 0.213 342 K C 2.229 178.753 176.600 -0.126 0.000 1.051 342 K CA 2.250 58.525 56.287 -0.019 0.000 0.929 342 K CB -0.254 32.323 32.500 0.128 0.000 0.715 342 K HN 0.323 nan 8.250 nan 0.000 0.451 343 M N 0.363 119.780 119.600 -0.306 0.000 2.082 343 M HA -0.261 4.220 4.480 0.002 0.000 0.258 343 M C 2.165 178.162 176.300 -0.505 0.000 1.071 343 M CA 2.170 56.990 55.300 -0.801 0.000 1.103 343 M CB -0.234 31.911 32.600 -0.759 0.000 1.307 343 M HN 0.218 nan 8.290 nan 0.000 0.409 344 A N 0.428 123.059 122.820 -0.315 0.000 1.948 344 A HA -0.204 4.117 4.320 0.002 0.000 0.220 344 A C 2.141 179.645 177.584 -0.133 0.000 1.177 344 A CA 1.767 53.693 52.037 -0.185 0.000 0.636 344 A CB -0.711 18.236 19.000 -0.089 0.000 0.815 344 A HN 0.546 nan 8.150 nan 0.000 0.449 345 R N -0.957 119.475 120.500 -0.115 0.000 2.057 345 R HA -0.058 4.284 4.340 0.002 0.000 0.229 345 R C 2.074 178.341 176.300 -0.055 0.000 1.136 345 R CA 1.609 57.675 56.100 -0.057 0.000 0.952 345 R CB -0.488 29.797 30.300 -0.026 0.000 0.848 345 R HN 0.761 nan 8.270 nan 0.000 0.430 346 E N -0.048 120.110 120.200 -0.070 0.000 2.371 346 E HA -0.062 4.289 4.350 0.002 0.000 0.194 346 E C 1.214 177.780 176.600 -0.057 0.000 1.012 346 E CA 0.238 56.631 56.400 -0.011 0.000 0.860 346 E CB 0.327 30.095 29.700 0.113 0.000 0.811 346 E HN -0.016 nan 8.360 nan 0.000 0.502 347 L N 0.359 121.469 121.223 -0.188 0.000 2.556 347 L HA 0.142 4.484 4.340 0.002 0.000 0.226 347 L C -0.289 176.503 176.870 -0.131 0.000 1.089 347 L CA 0.567 55.285 54.840 -0.204 0.000 0.864 347 L CB 0.592 42.391 42.059 -0.433 0.000 1.067 347 L HN -0.013 nan 8.230 nan 0.000 0.477 348 D N 0.148 120.483 120.400 -0.109 0.000 2.760 348 D HA -0.137 4.505 4.640 0.002 0.000 0.244 348 D C -0.642 175.623 176.300 -0.059 0.000 1.123 348 D CA 1.076 55.039 54.000 -0.062 0.000 0.719 348 D CB -0.674 40.107 40.800 -0.033 0.000 1.045 348 D HN 0.128 nan 8.370 nan 0.000 0.426 349 V N -3.035 116.831 119.914 -0.079 0.000 2.925 349 V HA 0.721 4.842 4.120 0.002 0.000 0.311 349 V C 0.550 176.621 176.094 -0.040 0.000 1.104 349 V CA -1.165 61.100 62.300 -0.059 0.000 0.954 349 V CB 2.256 34.026 31.823 -0.088 0.000 1.022 349 V HN -0.050 nan 8.190 nan 0.000 0.427 350 V N 3.216 123.127 119.914 -0.005 0.000 2.485 350 V HA 0.224 4.345 4.120 0.002 0.000 0.287 350 V C 0.327 176.413 176.094 -0.013 0.000 1.022 350 V CA 0.013 62.317 62.300 0.007 0.000 1.067 350 V CB 0.868 32.716 31.823 0.041 0.000 0.967 350 V HN 0.704 nan 8.190 nan 0.000 0.479 351 V N 7.327 127.246 119.914 0.009 0.000 2.328 351 V HA 0.432 4.553 4.120 0.002 0.000 0.278 351 V C 0.021 176.146 176.094 0.052 0.000 1.021 351 V CA -0.269 62.066 62.300 0.058 0.000 0.838 351 V CB 1.200 33.090 31.823 0.111 0.000 0.999 351 V HN 0.665 nan 8.190 nan 0.000 0.447 352 I N 4.418 124.970 120.570 -0.031 0.000 2.339 352 I HA 0.709 4.881 4.170 0.002 0.000 0.290 352 I C 0.323 176.427 176.117 -0.022 0.000 0.994 352 I CA -0.395 60.833 61.300 -0.121 0.000 1.191 352 I CB 1.657 39.553 38.000 -0.172 0.000 1.343 352 I HN 0.629 nan 8.210 nan 0.000 0.458 353 A N 7.376 130.164 122.820 -0.053 0.000 2.311 353 A HA 0.687 5.008 4.320 0.002 0.000 0.306 353 A C -0.727 176.845 177.584 -0.020 0.000 1.189 353 A CA -0.528 51.528 52.037 0.032 0.000 0.791 353 A CB 0.738 19.847 19.000 0.182 0.000 1.172 353 A HN 0.537 nan 8.150 nan 0.000 0.481 354 L N 1.615 122.859 121.223 0.035 0.000 2.461 354 L HA 0.560 4.902 4.340 0.002 0.000 0.272 354 L C 0.980 177.854 176.870 0.006 0.000 1.197 354 L CA 1.027 55.892 54.840 0.042 0.000 0.836 354 L CB 1.202 43.331 42.059 0.115 0.000 1.105 354 L HN 0.771 nan 8.230 nan 0.000 0.477 355 S N 0.568 116.249 115.700 -0.032 0.000 2.705 355 S HA 0.708 5.180 4.470 0.002 0.000 0.280 355 S C -1.597 172.928 174.600 -0.125 0.000 1.174 355 S CA -0.746 57.392 58.200 -0.103 0.000 0.823 355 S CB 1.533 64.703 63.200 -0.049 0.000 1.162 355 S HN 0.620 nan 8.310 nan 0.000 0.487 356 Q N 1.379 121.077 119.800 -0.170 0.000 2.377 356 Q HA 0.724 5.065 4.340 0.002 0.000 0.271 356 Q C -1.307 174.658 176.000 -0.057 0.000 1.077 356 Q CA -0.988 54.738 55.803 -0.128 0.000 0.820 356 Q CB 1.585 30.193 28.738 -0.216 0.000 1.347 356 Q HN 0.591 nan 8.270 nan 0.000 0.444 357 L N 1.139 122.341 121.223 -0.035 0.000 2.344 357 L HA 0.404 4.745 4.340 0.002 0.000 0.272 357 L C 0.422 177.269 176.870 -0.039 0.000 1.035 357 L CA -1.034 53.779 54.840 -0.044 0.000 0.807 357 L CB 1.894 43.901 42.059 -0.087 0.000 1.237 357 L HN 0.791 nan 8.230 nan 0.000 0.442 358 S N 0.983 116.657 115.700 -0.044 0.000 2.573 358 S HA -0.079 4.392 4.470 0.002 0.000 0.297 358 S C 1.267 175.857 174.600 -0.017 0.000 1.280 358 S CA -0.003 58.180 58.200 -0.029 0.000 1.061 358 S CB 0.264 63.443 63.200 -0.035 0.000 0.812 358 S HN 0.683 nan 8.310 nan 0.000 0.500 359 R N 2.937 123.437 120.500 0.001 0.000 2.341 359 R HA -0.076 4.265 4.340 0.002 0.000 0.213 359 R C 1.990 178.299 176.300 0.015 0.000 1.082 359 R CA 1.398 57.511 56.100 0.020 0.000 1.017 359 R CB -0.161 30.155 30.300 0.027 0.000 0.860 359 R HN 0.828 nan 8.270 nan 0.000 0.473 360 Q N -0.137 119.660 119.800 -0.006 0.000 2.435 360 Q HA -0.042 4.300 4.340 0.002 0.000 0.207 360 Q C 1.483 177.465 176.000 -0.031 0.000 0.956 360 Q CA 0.505 56.299 55.803 -0.016 0.000 0.917 360 Q CB 0.398 29.122 28.738 -0.024 0.000 0.997 360 Q HN 0.255 nan 8.270 nan 0.000 0.497 361 V N 0.973 120.864 119.914 -0.037 0.000 2.515 361 V HA -0.213 3.909 4.120 0.002 0.000 0.250 361 V C 1.378 177.435 176.094 -0.062 0.000 1.058 361 V CA 1.793 64.053 62.300 -0.068 0.000 1.064 361 V CB -0.287 31.492 31.823 -0.073 0.000 0.675 361 V HN 0.379 nan 8.190 nan 0.000 0.461 362 E N -0.280 119.922 120.200 0.004 0.000 2.502 362 E HA -0.090 4.261 4.350 0.002 0.000 0.194 362 E C 1.303 177.907 176.600 0.007 0.000 1.062 362 E CA -0.017 56.404 56.400 0.035 0.000 0.867 362 E CB 0.113 29.911 29.700 0.164 0.000 0.888 362 E HN 0.395 nan 8.360 nan 0.000 0.510 363 Q N 1.252 121.043 119.800 -0.016 0.000 2.225 363 Q HA 0.164 4.505 4.340 0.002 0.000 0.259 363 Q C -0.693 175.285 176.000 -0.037 0.000 0.872 363 Q CA -0.041 55.752 55.803 -0.017 0.000 1.042 363 Q CB 0.100 28.832 28.738 -0.009 0.000 1.142 363 Q HN 0.015 nan 8.270 nan 0.000 0.463 364 R N -1.268 119.196 120.500 -0.060 0.000 2.905 364 R HA 0.381 4.722 4.340 0.002 0.000 0.260 364 R C 0.359 176.612 176.300 -0.079 0.000 1.086 364 R CA -0.638 55.419 56.100 -0.071 0.000 0.978 364 R CB 0.840 31.086 30.300 -0.091 0.000 1.215 364 R HN 0.114 nan 8.270 nan 0.000 0.480 365 Q N 0.137 119.894 119.800 -0.073 0.000 2.123 365 Q HA -0.035 4.306 4.340 0.002 0.000 0.196 365 Q C -0.290 175.655 176.000 -0.091 0.000 0.958 365 Q CA 0.990 56.753 55.803 -0.066 0.000 0.841 365 Q CB 0.203 28.912 28.738 -0.048 0.000 0.915 365 Q HN 0.336 nan 8.270 nan 0.000 0.455 366 D N 0.632 120.963 120.400 -0.115 0.000 2.396 366 D HA 0.039 4.681 4.640 0.002 0.000 0.225 366 D C 0.019 176.184 176.300 -0.226 0.000 1.121 366 D CA -0.154 53.752 54.000 -0.158 0.000 0.853 366 D CB 0.699 41.410 40.800 -0.149 0.000 1.043 366 D HN -0.119 nan 8.370 nan 0.000 0.500 367 K N 2.796 123.026 120.400 -0.285 0.000 2.551 367 K HA 0.012 4.333 4.320 0.002 0.000 0.192 367 K C 0.577 176.958 176.600 -0.364 0.000 1.027 367 K CA -0.096 55.967 56.287 -0.373 0.000 1.059 367 K CB -0.127 31.925 32.500 -0.746 0.000 0.831 367 K HN 0.252 nan 8.250 nan 0.000 0.508 368 R N 2.536 122.732 120.500 -0.506 0.000 2.316 368 R HA 0.105 4.446 4.340 0.002 0.000 0.314 368 R C -2.349 173.735 176.300 -0.360 0.000 1.069 368 R CA -1.576 54.163 56.100 -0.602 0.000 0.959 368 R CB 0.342 30.296 30.300 -0.577 0.000 0.987 368 R HN -0.069 nan 8.270 nan 0.000 0.446 369 P HA 0.030 nan 4.420 nan 0.000 0.271 369 P C -0.633 176.346 177.300 -0.534 0.000 1.216 369 P CA 0.167 62.955 63.100 -0.520 0.000 0.776 369 P CB 0.855 32.097 31.700 -0.763 0.000 0.881 370 M N 0.646 119.941 119.600 -0.508 0.000 2.788 370 M HA 0.426 4.908 4.480 0.002 0.000 0.291 370 M C 0.124 176.329 176.300 -0.158 0.000 1.213 370 M CA -0.770 54.403 55.300 -0.213 0.000 0.768 370 M CB 0.574 33.115 32.600 -0.099 0.000 1.766 370 M HN -0.101 nan 8.290 nan 0.000 0.460 371 L N 0.913 122.218 121.223 0.138 0.000 2.093 371 L HA -0.079 4.262 4.340 0.002 0.000 0.208 371 L C 2.794 179.713 176.870 0.082 0.000 1.085 371 L CA 2.089 57.063 54.840 0.224 0.000 0.755 371 L CB -0.750 41.407 42.059 0.163 0.000 0.904 371 L HN 1.010 nan 8.230 nan 0.000 0.435 372 S N -1.618 114.089 115.700 0.011 0.000 2.500 372 S HA -0.149 4.323 4.470 0.002 0.000 0.239 372 S C 1.400 175.978 174.600 -0.037 0.000 0.989 372 S CA 1.012 59.206 58.200 -0.010 0.000 0.951 372 S CB -0.464 62.723 63.200 -0.021 0.000 0.759 372 S HN 0.401 nan 8.310 nan 0.000 0.523 373 D N 1.341 121.687 120.400 -0.089 0.000 2.363 373 D HA 0.142 4.783 4.640 0.002 0.000 0.220 373 D C 0.247 176.504 176.300 -0.071 0.000 0.994 373 D CA 0.223 54.149 54.000 -0.122 0.000 0.890 373 D CB -0.182 40.469 40.800 -0.248 0.000 0.906 373 D HN 0.440 nan 8.370 nan 0.000 0.530 374 L N 1.969 123.187 121.223 -0.008 0.000 2.536 374 L HA 0.101 4.443 4.340 0.002 0.000 0.282 374 L C 1.781 178.658 176.870 0.012 0.000 1.174 374 L CA -0.229 54.629 54.840 0.030 0.000 0.989 374 L CB 0.284 42.392 42.059 0.082 0.000 1.311 374 L HN -0.105 nan 8.230 nan 0.000 0.455 375 R N 2.028 122.525 120.500 -0.004 0.000 2.309 375 R HA -0.224 4.117 4.340 0.002 0.000 0.159 375 R C 1.776 178.079 176.300 0.005 0.000 0.734 375 R CA 2.272 58.369 56.100 -0.004 0.000 1.244 375 R CB 0.040 30.335 30.300 -0.009 0.000 0.574 375 R HN 0.692 nan 8.270 nan 0.000 0.582 376 E N 1.028 121.231 120.200 0.005 0.000 2.065 376 E HA -0.167 4.185 4.350 0.002 0.000 0.201 376 E C 0.813 177.423 176.600 0.016 0.000 1.016 376 E CA 1.460 57.866 56.400 0.010 0.000 0.818 376 E CB -0.936 28.769 29.700 0.009 0.000 0.749 376 E HN 0.473 nan 8.360 nan 0.000 0.453 377 S N 0.266 115.978 115.700 0.020 0.000 2.737 377 S HA 0.215 4.687 4.470 0.002 0.000 0.315 377 S C 1.057 175.677 174.600 0.033 0.000 1.236 377 S CA -0.264 57.955 58.200 0.031 0.000 1.093 377 S CB 0.949 64.172 63.200 0.039 0.000 0.832 377 S HN 0.431 nan 8.310 nan 0.000 0.507 378 G N 2.198 111.018 108.800 0.033 0.000 2.692 378 G HA2 -0.004 3.957 3.960 0.002 0.000 0.209 378 G HA3 -0.004 3.957 3.960 0.002 0.000 0.209 378 G C 1.015 175.939 174.900 0.040 0.000 1.166 378 G CA -0.166 44.954 45.100 0.033 0.000 0.844 378 G HN 0.631 nan 8.290 nan 0.000 0.596 379 Q N 0.336 120.161 119.800 0.041 0.000 2.452 379 Q HA 0.197 4.538 4.340 0.002 0.000 0.214 379 Q C 1.769 177.810 176.000 0.068 0.000 0.966 379 Q CA 0.000 55.831 55.803 0.047 0.000 0.964 379 Q CB -0.245 28.516 28.738 0.038 0.000 0.992 379 Q HN 0.350 nan 8.270 nan 0.000 0.517 380 L N 0.116 121.383 121.223 0.073 0.000 2.051 380 L HA -0.067 4.274 4.340 0.002 0.000 0.202 380 L C 1.830 178.758 176.870 0.096 0.000 1.097 380 L CA 2.321 57.223 54.840 0.103 0.000 0.762 380 L CB -1.133 40.975 42.059 0.082 0.000 0.913 380 L HN 0.544 nan 8.230 nan 0.000 0.447 381 E N -0.736 119.501 120.200 0.062 0.000 2.233 381 E HA -0.310 4.041 4.350 0.002 0.000 0.199 381 E C 1.855 178.483 176.600 0.046 0.000 1.004 381 E CA 1.641 58.066 56.400 0.041 0.000 0.819 381 E CB -0.341 29.388 29.700 0.047 0.000 0.738 381 E HN 0.603 nan 8.360 nan 0.000 0.478 382 Q N 0.159 119.994 119.800 0.060 0.000 2.123 382 Q HA -0.094 4.247 4.340 0.002 0.000 0.199 382 Q C 1.353 177.400 176.000 0.079 0.000 0.966 382 Q CA 1.391 57.229 55.803 0.058 0.000 0.845 382 Q CB 0.269 29.038 28.738 0.051 0.000 0.907 382 Q HN 0.336 nan 8.270 nan 0.000 0.439 383 D N -0.089 120.382 120.400 0.118 0.000 2.348 383 D HA 0.088 4.729 4.640 0.002 0.000 0.211 383 D C -0.120 176.360 176.300 0.300 0.000 0.998 383 D CA 0.184 54.286 54.000 0.169 0.000 0.873 383 D CB 0.233 41.119 40.800 0.143 0.000 0.925 383 D HN 0.135 nan 8.370 nan 0.000 0.524 384 A N 0.741 123.678 122.820 0.196 0.000 2.354 384 A HA 0.207 4.528 4.320 0.002 0.000 0.269 384 A C 0.512 178.086 177.584 -0.016 0.000 1.109 384 A CA -0.252 51.793 52.037 0.015 0.000 0.800 384 A CB 0.735 19.616 19.000 -0.199 0.000 1.045 384 A HN -0.193 nan 8.150 nan 0.000 0.489 385 D N 0.617 120.977 120.400 -0.065 0.000 2.338 385 D HA 0.145 4.787 4.640 0.002 0.000 0.224 385 D C 0.138 176.370 176.300 -0.114 0.000 0.967 385 D CA 1.268 55.248 54.000 -0.033 0.000 0.896 385 D CB 0.150 40.958 40.800 0.013 0.000 1.028 385 D HN 0.502 nan 8.370 nan 0.000 0.493 386 I N 1.694 122.129 120.570 -0.225 0.000 2.782 386 I HA 0.252 4.424 4.170 0.002 0.000 0.279 386 I C -0.641 175.285 176.117 -0.318 0.000 1.247 386 I CA -0.439 60.690 61.300 -0.284 0.000 1.062 386 I CB 1.341 39.152 38.000 -0.315 0.000 1.421 386 I HN -0.230 nan 8.210 nan 0.000 0.558 387 I N 5.194 125.568 120.570 -0.325 0.000 2.505 387 I HA 0.037 4.208 4.170 0.002 0.000 0.287 387 I C 0.528 176.319 176.117 -0.543 0.000 1.104 387 I CA 0.420 61.447 61.300 -0.456 0.000 1.387 387 I CB 0.298 38.012 38.000 -0.476 0.000 1.404 387 I HN 0.615 nan 8.210 nan 0.000 0.528 388 E N 7.031 126.920 120.200 -0.518 0.000 2.235 388 E HA 0.426 4.778 4.350 0.002 0.000 0.252 388 E C -1.294 175.078 176.600 -0.380 0.000 0.886 388 E CA -0.731 55.426 56.400 -0.403 0.000 0.767 388 E CB 1.015 30.617 29.700 -0.163 0.000 1.205 388 E HN 0.198 nan 8.360 nan 0.000 0.421 389 F N 1.994 121.890 119.950 -0.090 0.000 2.382 389 F HA 0.354 4.882 4.527 0.002 0.000 0.331 389 F C 0.117 175.834 175.800 -0.139 0.000 1.121 389 F CA -0.912 57.032 58.000 -0.093 0.000 1.183 389 F CB 0.464 39.426 39.000 -0.064 0.000 1.207 389 F HN 0.388 nan 8.300 nan 0.000 0.555 390 L N 2.160 123.421 121.223 0.064 0.000 2.334 390 L HA 0.420 4.761 4.340 0.002 0.000 0.276 390 L C -1.331 175.582 176.870 0.072 0.000 1.014 390 L CA -0.893 53.896 54.840 -0.085 0.000 0.815 390 L CB 1.389 43.302 42.059 -0.244 0.000 1.268 390 L HN 0.533 nan 8.230 nan 0.000 0.428 391 Y N 2.959 123.206 120.300 -0.089 0.000 2.315 391 Y HA 0.490 5.042 4.550 0.002 0.000 0.324 391 Y C -0.602 175.292 175.900 -0.009 0.000 1.062 391 Y CA -0.777 57.314 58.100 -0.016 0.000 1.159 391 Y CB 1.020 39.485 38.460 0.009 0.000 1.145 391 Y HN 0.518 nan 8.280 nan 0.000 0.442 392 R N 4.093 124.303 120.500 -0.483 0.000 2.198 392 R HA 0.116 4.457 4.340 0.002 0.000 0.339 392 R C 0.259 176.185 176.300 -0.624 0.000 1.020 392 R CA -0.219 55.629 56.100 -0.421 0.000 0.864 392 R CB 0.833 30.962 30.300 -0.284 0.000 1.105 392 R HN 0.807 nan 8.270 nan 0.000 0.463 393 D N 1.743 121.873 120.400 -0.450 0.000 2.224 393 D HA -0.145 4.496 4.640 0.002 0.000 0.205 393 D C 0.754 177.037 176.300 -0.029 0.000 0.965 393 D CA 1.114 54.987 54.000 -0.211 0.000 0.852 393 D CB 0.365 41.227 40.800 0.103 0.000 0.947 393 D HN 0.562 nan 8.370 nan 0.000 0.494 394 D N -1.082 119.294 120.400 -0.039 0.000 2.332 394 D HA -0.143 4.499 4.640 0.002 0.000 0.244 394 D C 1.187 177.479 176.300 -0.013 0.000 1.136 394 D CA -0.024 53.971 54.000 -0.007 0.000 0.884 394 D CB -0.603 40.198 40.800 0.002 0.000 0.906 394 D HN 0.393 nan 8.370 nan 0.000 0.520 395 Y N 0.039 120.209 120.300 -0.216 0.000 2.464 395 Y HA 0.077 4.628 4.550 0.002 0.000 0.288 395 Y C 1.073 176.752 175.900 -0.369 0.000 1.133 395 Y CA 0.637 58.525 58.100 -0.353 0.000 1.223 395 Y CB 0.106 38.221 38.460 -0.575 0.000 1.187 395 Y HN -0.173 nan 8.280 nan 0.000 0.539 396 Y N -0.585 119.661 120.300 -0.090 0.000 2.510 396 Y HA 0.173 4.724 4.550 0.002 0.000 0.273 396 Y C 0.122 175.972 175.900 -0.084 0.000 1.119 396 Y CA 0.346 58.377 58.100 -0.116 0.000 1.286 396 Y CB 0.403 38.885 38.460 0.037 0.000 1.061 396 Y HN -0.095 nan 8.280 nan 0.000 0.542 397 D N -0.237 120.206 120.400 0.071 0.000 2.549 397 D HA 0.187 4.828 4.640 0.002 0.000 0.251 397 D C 0.364 176.661 176.300 -0.005 0.000 1.153 397 D CA -0.234 53.790 54.000 0.040 0.000 0.861 397 D CB 1.358 42.203 40.800 0.075 0.000 1.207 397 D HN -0.164 nan 8.370 nan 0.000 0.543 398 K N 1.798 122.184 120.400 -0.024 0.000 2.288 398 K HA -0.016 4.306 4.320 0.002 0.000 0.201 398 K C 0.031 176.624 176.600 -0.012 0.000 1.048 398 K CA 0.707 56.975 56.287 -0.030 0.000 0.956 398 K CB 0.351 32.829 32.500 -0.037 0.000 0.746 398 K HN 0.505 nan 8.250 nan 0.000 0.461 399 E N 1.459 121.659 120.200 -0.001 0.000 3.406 399 E HA 0.080 4.431 4.350 0.002 0.000 0.210 399 E C -0.881 175.729 176.600 0.016 0.000 1.167 399 E CA -0.315 56.088 56.400 0.005 0.000 1.132 399 E CB 0.862 30.565 29.700 0.004 0.000 1.309 399 E HN 0.043 nan 8.360 nan 0.000 0.424 400 S N -0.003 115.709 115.700 0.020 0.000 2.541 400 S HA 0.219 4.691 4.470 0.002 0.000 0.283 400 S C 0.809 175.426 174.600 0.029 0.000 1.196 400 S CA -0.814 57.407 58.200 0.033 0.000 1.062 400 S CB 1.600 64.826 63.200 0.043 0.000 1.009 400 S HN 0.316 nan 8.310 nan 0.000 0.502 401 E N 1.381 121.601 120.200 0.034 0.000 2.478 401 E HA 0.006 4.357 4.350 0.002 0.000 0.198 401 E C -0.139 176.481 176.600 0.032 0.000 1.046 401 E CA 0.414 56.831 56.400 0.029 0.000 0.870 401 E CB 0.072 29.789 29.700 0.029 0.000 0.818 401 E HN 0.555 nan 8.360 nan 0.000 0.527 402 S N 1.538 117.261 115.700 0.040 0.000 2.514 402 S HA 0.113 4.585 4.470 0.002 0.000 0.179 402 S C -0.171 174.448 174.600 0.032 0.000 1.409 402 S CA -0.474 57.751 58.200 0.042 0.000 1.138 402 S CB 0.267 63.502 63.200 0.060 0.000 1.217 402 S HN 0.114 nan 8.310 nan 0.000 0.493 403 K N 2.537 122.951 120.400 0.022 0.000 2.419 403 K HA 0.049 4.370 4.320 0.002 0.000 0.282 403 K C -0.045 176.563 176.600 0.014 0.000 1.056 403 K CA 0.331 56.626 56.287 0.012 0.000 1.035 403 K CB -0.277 32.225 32.500 0.003 0.000 0.921 403 K HN 0.578 nan 8.250 nan 0.000 0.472 404 N N 3.154 121.865 118.700 0.018 0.000 2.756 404 N HA -0.172 4.569 4.740 0.002 0.000 0.248 404 N C -1.202 174.344 175.510 0.061 0.000 1.062 404 N CA 0.090 53.160 53.050 0.034 0.000 0.696 404 N CB -0.440 38.034 38.487 -0.022 0.000 0.946 404 N HN 0.401 nan 8.380 nan 0.000 0.548 405 I N 1.582 122.187 120.570 0.059 0.000 2.448 405 I HA 0.251 4.422 4.170 0.002 0.000 0.281 405 I C 0.442 176.587 176.117 0.046 0.000 1.027 405 I CA -0.546 60.793 61.300 0.065 0.000 1.111 405 I CB 1.487 39.521 38.000 0.057 0.000 1.236 405 I HN -0.187 nan 8.210 nan 0.000 0.452 406 V N 6.801 126.750 119.914 0.059 0.000 2.583 406 V HA 0.181 4.302 4.120 0.002 0.000 0.287 406 V C 0.601 176.704 176.094 0.015 0.000 1.051 406 V CA -0.520 61.781 62.300 0.001 0.000 1.010 406 V CB 1.233 33.071 31.823 0.025 0.000 0.988 406 V HN 0.791 nan 8.190 nan 0.000 0.478 407 E N 4.247 124.462 120.200 0.026 0.000 2.141 407 E HA 0.491 4.842 4.350 0.002 0.000 0.259 407 E C -1.212 175.363 176.600 -0.042 0.000 0.883 407 E CA -0.771 55.644 56.400 0.024 0.000 0.744 407 E CB 1.669 31.428 29.700 0.100 0.000 1.150 407 E HN 0.335 nan 8.360 nan 0.000 0.420 408 V N 5.653 125.479 119.914 -0.147 0.000 2.446 408 V HA 0.087 4.208 4.120 0.002 0.000 0.276 408 V C 0.268 176.312 176.094 -0.083 0.000 1.030 408 V CA 0.074 62.246 62.300 -0.213 0.000 1.033 408 V CB -0.111 31.535 31.823 -0.295 0.000 0.993 408 V HN 0.718 nan 8.190 nan 0.000 0.477 409 I N 6.490 127.034 120.570 -0.043 0.000 2.337 409 I HA 0.316 4.488 4.170 0.002 0.000 0.285 409 I C -0.330 175.761 176.117 -0.044 0.000 1.041 409 I CA -0.564 60.739 61.300 0.006 0.000 1.199 409 I CB 1.181 39.236 38.000 0.092 0.000 1.370 409 I HN 0.410 nan 8.210 nan 0.000 0.470 410 I N 5.482 126.024 120.570 -0.046 0.000 2.406 410 I HA 0.064 4.235 4.170 0.002 0.000 0.293 410 I C 1.309 177.393 176.117 -0.054 0.000 1.101 410 I CA 0.682 61.936 61.300 -0.076 0.000 1.334 410 I CB 1.199 39.189 38.000 -0.018 0.000 1.421 410 I HN 0.653 nan 8.210 nan 0.000 0.513 411 A N 6.254 128.998 122.820 -0.126 0.000 2.169 411 A HA 0.170 4.491 4.320 0.002 0.000 0.210 411 A C 0.982 178.547 177.584 -0.032 0.000 1.168 411 A CA 0.329 52.344 52.037 -0.037 0.000 0.813 411 A CB 0.099 19.122 19.000 0.038 0.000 0.861 411 A HN 0.572 nan 8.150 nan 0.000 0.481 412 K N 0.092 120.446 120.400 -0.076 0.000 2.553 412 K HA 0.364 4.685 4.320 0.002 0.000 0.250 412 K C -2.104 174.501 176.600 0.008 0.000 0.953 412 K CA -0.597 55.676 56.287 -0.024 0.000 0.800 412 K CB 1.073 33.542 32.500 -0.051 0.000 1.243 412 K HN 0.201 nan 8.250 nan 0.000 0.435 413 H N 4.232 123.291 119.070 -0.019 0.000 3.013 413 H HA 0.282 4.839 4.556 0.002 0.000 0.326 413 H C 0.046 175.381 175.328 0.011 0.000 0.973 413 H CA -0.508 55.541 56.048 0.002 0.000 1.369 413 H CB 1.462 31.234 29.762 0.017 0.000 1.598 413 H HN 0.765 nan 8.280 nan 0.000 0.518 414 R N 2.070 122.756 120.500 0.309 0.000 2.062 414 R HA -0.077 4.264 4.340 0.002 0.000 0.229 414 R C 0.020 176.388 176.300 0.113 0.000 1.128 414 R CA 1.915 58.110 56.100 0.159 0.000 0.960 414 R CB 0.258 30.628 30.300 0.117 0.000 0.855 414 R HN 0.644 nan 8.270 nan 0.000 0.432 415 D N -1.393 119.099 120.400 0.154 0.000 2.491 415 D HA 0.225 4.866 4.640 0.002 0.000 0.228 415 D C 0.206 176.346 176.300 -0.267 0.000 1.183 415 D CA -0.274 53.725 54.000 -0.002 0.000 0.827 415 D CB 0.994 41.831 40.800 0.061 0.000 0.989 415 D HN 0.231 nan 8.370 nan 0.000 0.494 416 G N -0.094 108.352 108.800 -0.591 0.000 2.619 416 G HA2 0.556 4.517 3.960 0.002 0.000 0.305 416 G HA3 0.556 4.517 3.960 0.002 0.000 0.305 416 G C -3.158 171.485 174.900 -0.430 0.000 1.330 416 G CA -1.225 43.341 45.100 -0.890 0.000 0.789 416 G HN -0.008 nan 8.290 nan 0.000 0.487 417 P HA 0.574 nan 4.420 nan 0.000 0.283 417 P C 0.191 177.543 177.300 0.086 0.000 1.271 417 P CA -0.558 62.526 63.100 -0.027 0.000 0.841 417 P CB 1.902 33.596 31.700 -0.009 0.000 1.122 418 V N -3.053 116.903 119.914 0.070 0.000 3.438 418 V HA 1.003 5.124 4.120 0.002 0.000 0.298 418 V C 0.312 176.437 176.094 0.053 0.000 1.148 418 V CA -0.148 62.197 62.300 0.074 0.000 0.994 418 V CB 0.215 32.069 31.823 0.051 0.000 1.236 418 V HN 1.047 nan 8.190 nan 0.000 0.455 419 G N -0.864 107.959 108.800 0.038 0.000 2.347 419 G HA2 0.326 4.287 3.960 0.002 0.000 0.477 419 G HA3 0.326 4.287 3.960 0.002 0.000 0.477 419 G C -0.730 174.182 174.900 0.021 0.000 1.349 419 G CA -0.295 44.822 45.100 0.028 0.000 1.000 419 G HN 1.128 nan 8.290 nan 0.000 0.605 420 T N 0.119 114.682 114.554 0.015 0.000 2.794 420 T HA 0.632 4.983 4.350 0.002 0.000 0.280 420 T C 0.001 174.707 174.700 0.009 0.000 0.987 420 T CA -0.463 61.643 62.100 0.009 0.000 0.993 420 T CB 1.786 70.659 68.868 0.009 0.000 0.939 420 T HN 0.889 nan 8.240 nan 0.000 0.449 421 V N 2.998 122.910 119.914 -0.003 0.000 2.459 421 V HA 0.471 4.592 4.120 0.002 0.000 0.295 421 V C 0.047 176.132 176.094 -0.015 0.000 1.029 421 V CA -0.773 61.525 62.300 -0.004 0.000 0.874 421 V CB 1.943 33.762 31.823 -0.006 0.000 0.985 421 V HN 0.966 nan 8.190 nan 0.000 0.438 422 S N 5.924 121.630 115.700 0.009 0.000 2.489 422 S HA 0.805 5.277 4.470 0.002 0.000 0.291 422 S C -0.539 174.082 174.600 0.035 0.000 1.151 422 S CA -0.502 57.711 58.200 0.022 0.000 1.082 422 S CB 0.924 64.148 63.200 0.041 0.000 1.019 422 S HN 0.503 nan 8.310 nan 0.000 0.492 423 L N 1.685 122.940 121.223 0.053 0.000 2.409 423 L HA 0.710 5.052 4.340 0.002 0.000 0.262 423 L C -0.198 176.771 176.870 0.165 0.000 0.992 423 L CA -1.137 53.776 54.840 0.122 0.000 0.817 423 L CB 1.848 43.977 42.059 0.117 0.000 1.350 423 L HN 0.683 nan 8.230 nan 0.000 0.411 424 A N 1.902 124.821 122.820 0.166 0.000 2.354 424 A HA 0.478 4.799 4.320 0.002 0.000 0.281 424 A C -1.005 176.636 177.584 0.095 0.000 1.174 424 A CA -0.061 52.045 52.037 0.115 0.000 0.828 424 A CB -0.000 19.046 19.000 0.078 0.000 1.099 424 A HN 0.471 nan 8.150 nan 0.000 0.516 425 F N 5.247 125.100 119.950 -0.161 0.000 2.391 425 F HA 0.471 4.999 4.527 0.002 0.000 0.359 425 F C -0.263 175.361 175.800 -0.294 0.000 1.122 425 F CA -1.625 56.132 58.000 -0.404 0.000 1.120 425 F CB 0.828 39.578 39.000 -0.417 0.000 1.142 425 F HN 0.405 nan 8.300 nan 0.000 0.483 426 I N 7.819 127.886 120.570 -0.839 0.000 2.256 426 I HA 0.130 4.301 4.170 0.002 0.000 0.294 426 I C 1.111 176.536 176.117 -1.152 0.000 1.127 426 I CA -0.180 60.663 61.300 -0.763 0.000 1.247 426 I CB 0.615 38.356 38.000 -0.430 0.000 1.460 426 I HN 0.693 nan 8.210 nan 0.000 0.511 427 K N 3.503 123.246 120.400 -1.095 0.000 2.160 427 K HA -0.195 4.126 4.320 0.002 0.000 0.206 427 K C 1.280 177.566 176.600 -0.524 0.000 1.047 427 K CA 1.552 57.337 56.287 -0.837 0.000 0.930 427 K CB 0.211 32.504 32.500 -0.345 0.000 0.720 427 K HN 0.581 nan 8.250 nan 0.000 0.450 428 E N -0.645 119.201 120.200 -0.590 0.000 2.230 428 E HA -0.094 4.257 4.350 0.002 0.000 0.192 428 E C 1.058 177.468 176.600 -0.315 0.000 0.987 428 E CA 0.832 56.935 56.400 -0.494 0.000 0.841 428 E CB 0.174 29.469 29.700 -0.675 0.000 0.783 428 E HN 0.519 nan 8.360 nan 0.000 0.481 429 Y N -0.755 119.428 120.300 -0.194 0.000 2.445 429 Y HA 0.304 4.856 4.550 0.002 0.000 0.247 429 Y C 1.345 177.186 175.900 -0.099 0.000 1.129 429 Y CA -0.291 57.734 58.100 -0.124 0.000 1.251 429 Y CB 1.206 39.605 38.460 -0.103 0.000 1.176 429 Y HN 0.020 nan 8.280 nan 0.000 0.522 430 G N 2.159 110.903 108.800 -0.092 0.000 2.273 430 G HA2 -0.311 3.650 3.960 0.002 0.000 0.280 430 G HA3 -0.311 3.650 3.960 0.002 0.000 0.280 430 G C -0.448 174.530 174.900 0.130 0.000 1.047 430 G CA 0.308 45.427 45.100 0.031 0.000 0.869 430 G HN 0.379 nan 8.290 nan 0.000 0.502 431 N N -0.705 117.973 118.700 -0.036 0.000 2.370 431 N HA 0.748 5.489 4.740 0.002 0.000 0.303 431 N C -0.797 174.732 175.510 0.031 0.000 1.103 431 N CA -0.674 52.454 53.050 0.130 0.000 0.848 431 N CB 0.888 39.463 38.487 0.147 0.000 1.235 431 N HN -0.000 nan 8.380 nan 0.000 0.496 432 F N 0.932 121.075 119.950 0.322 0.000 2.482 432 F HA 0.465 4.993 4.527 0.002 0.000 0.331 432 F C 0.152 176.159 175.800 0.344 0.000 1.115 432 F CA -0.754 57.484 58.000 0.396 0.000 0.955 432 F CB 1.739 41.088 39.000 0.580 0.000 1.136 432 F HN 0.000 nan 8.300 nan 0.000 0.452 433 V N 3.135 123.285 119.914 0.393 0.000 2.715 433 V HA 0.364 4.485 4.120 0.002 0.000 0.310 433 V C -0.187 176.075 176.094 0.281 0.000 1.054 433 V CA -1.247 61.222 62.300 0.282 0.000 0.928 433 V CB 1.791 33.711 31.823 0.162 0.000 1.007 433 V HN 0.658 nan 8.190 nan 0.000 0.437 434 N N 2.903 121.748 118.700 0.241 0.000 2.467 434 N HA 0.581 5.322 4.740 0.002 0.000 0.262 434 N C -0.720 174.870 175.510 0.134 0.000 1.234 434 N CA -0.211 52.962 53.050 0.204 0.000 0.952 434 N CB 1.627 40.216 38.487 0.170 0.000 1.158 434 N HN 0.450 nan 8.380 nan 0.000 0.463 435 L N 0.020 121.309 121.223 0.110 0.000 2.194 435 L HA 0.444 4.785 4.340 0.002 0.000 0.248 435 L C 0.092 176.999 176.870 0.062 0.000 1.071 435 L CA -0.824 54.064 54.840 0.079 0.000 0.901 435 L CB 1.053 43.156 42.059 0.072 0.000 1.497 435 L HN 0.498 nan 8.230 nan 0.000 0.442 436 E N 0.000 120.229 120.200 0.049 0.000 2.725 436 E HA 0.000 4.351 4.350 0.002 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