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 2xso_1_E DATA FIRST_RESID 18 DATA SEQUENCE NWTPEAIRGL VDQEKGLLDP RIYADQSLYE LELERVFGRS WLLLGHESHV DATA SEQUENCE PETGDFLATY MGEDPVVMVR QKDKSIKVFL NQCRHRGMRI CRSDAGNAKA DATA SEQUENCE FTCSYHGWAY DIAGKLVNVP FEKEAFXXXX XXXXXFDKAE WGPLQARVAT DATA SEQUENCE YKGLVFANWD VQAPDLETYL GDARPYMDVM LDRTPAGTVA IGGMQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTT THLSGILAGI PPEMDLSQAQ IPTKGNQFRA DATA SEQUENCE AWGGHGSGWY VDEPGSLLAV MGPKVTQYWT EGPAAELAEQ RLGHTGMPVR DATA SEQUENCE RMVGQHMTIF PTCSFLPAMN NIRIWHPRGP NEIEVWAFTL VDADAPAEIK DATA SEQUENCE EEYRRHNIRN FSAGGVFEQD DGENWVEIQK GLRGYKAKSQ PLNAQMGLGR DATA SEQUENCE SQTGHPDFPG NVGYVYAEEA ARGMYHHWMR MMSEPSWATL KP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.448 175.510 -0.103 0.000 1.280 18 N CA 0.000 53.018 53.050 -0.053 0.000 0.885 18 N CB 0.000 38.482 38.487 -0.009 0.000 1.341 19 W N 3.357 124.652 121.300 -0.009 0.000 2.605 19 W HA 0.222 4.882 4.660 0.001 0.000 0.327 19 W C 1.060 177.558 176.519 -0.035 0.000 1.332 19 W CA -0.157 57.178 57.345 -0.017 0.000 1.403 19 W CB 0.325 29.774 29.460 -0.017 0.000 1.452 19 W HN 0.423 nan 8.180 nan 0.000 0.503 20 T N 1.446 116.084 114.554 0.140 0.000 2.860 20 T HA 0.134 4.485 4.350 0.001 0.000 0.299 20 T C -1.667 173.081 174.700 0.080 0.000 1.045 20 T CA -1.394 60.752 62.100 0.075 0.000 1.071 20 T CB 1.264 70.149 68.868 0.028 0.000 0.985 20 T HN 0.108 nan 8.240 nan 0.000 0.537 21 P HA -0.053 nan 4.420 nan 0.000 0.216 21 P C 1.271 178.574 177.300 0.005 0.000 1.150 21 P CA 0.940 64.033 63.100 -0.012 0.000 0.837 21 P CB 0.048 31.727 31.700 -0.035 0.000 0.786 22 E N -0.330 119.881 120.200 0.019 0.000 2.077 22 E HA -0.144 4.206 4.350 0.001 0.000 0.193 22 E C 2.136 178.770 176.600 0.057 0.000 0.989 22 E CA 1.635 58.050 56.400 0.026 0.000 0.800 22 E CB -0.972 28.739 29.700 0.018 0.000 0.746 22 E HN 0.167 nan 8.360 nan 0.000 0.452 23 A N 0.280 123.159 122.820 0.099 0.000 1.897 23 A HA -0.081 4.240 4.320 0.001 0.000 0.215 23 A C 2.204 179.937 177.584 0.249 0.000 1.181 23 A CA 0.901 53.046 52.037 0.181 0.000 0.620 23 A CB -0.485 18.637 19.000 0.205 0.000 0.821 23 A HN 0.171 nan 8.150 nan 0.000 0.443 24 I N -0.634 120.052 120.570 0.193 0.000 2.226 24 I HA -0.244 3.927 4.170 0.001 0.000 0.245 24 I C 2.620 178.742 176.117 0.009 0.000 1.100 24 I CA 1.154 62.482 61.300 0.046 0.000 1.374 24 I CB -0.240 37.703 38.000 -0.095 0.000 1.057 24 I HN 0.251 nan 8.210 nan 0.000 0.413 25 R N 0.445 120.948 120.500 0.005 0.000 2.193 25 R HA -0.082 4.258 4.340 0.001 0.000 0.229 25 R C 2.213 178.536 176.300 0.039 0.000 1.110 25 R CA 1.150 57.252 56.100 0.003 0.000 0.988 25 R CB -0.483 29.813 30.300 -0.006 0.000 0.871 25 R HN 0.443 nan 8.270 nan 0.000 0.458 26 G N 0.384 109.221 108.800 0.063 0.000 2.572 26 G HA2 -0.112 3.849 3.960 0.001 0.000 0.216 26 G HA3 -0.112 3.849 3.960 0.001 0.000 0.216 26 G C 1.326 176.265 174.900 0.066 0.000 1.133 26 G CA -0.059 45.080 45.100 0.065 0.000 0.791 26 G HN 0.138 nan 8.290 nan 0.000 0.538 27 L N -0.042 121.231 121.223 0.083 0.000 2.217 27 L HA 0.117 4.457 4.340 0.001 0.000 0.211 27 L C 0.258 177.129 176.870 0.002 0.000 1.107 27 L CA 0.321 55.197 54.840 0.060 0.000 0.783 27 L CB 0.068 42.188 42.059 0.101 0.000 0.919 27 L HN -0.036 nan 8.230 nan 0.000 0.442 28 V N -0.704 119.235 119.914 0.042 0.000 2.638 28 V HA 0.305 4.425 4.120 0.001 0.000 0.306 28 V C -1.142 174.972 176.094 0.033 0.000 1.052 28 V CA -0.751 61.556 62.300 0.011 0.000 0.885 28 V CB 2.239 34.113 31.823 0.086 0.000 0.999 28 V HN -0.072 nan 8.190 nan 0.000 0.424 29 D N 3.246 123.646 120.400 -0.001 0.000 2.420 29 D HA 0.247 4.888 4.640 0.001 0.000 0.255 29 D C 0.889 177.183 176.300 -0.010 0.000 1.185 29 D CA -0.380 53.624 54.000 0.005 0.000 0.904 29 D CB 1.840 42.636 40.800 -0.008 0.000 1.102 29 D HN 0.712 nan 8.370 nan 0.000 0.534 30 Q N 1.976 121.772 119.800 -0.007 0.000 2.297 30 Q HA -0.067 4.273 4.340 0.001 0.000 0.204 30 Q C 0.576 176.538 176.000 -0.063 0.000 0.962 30 Q CA 0.766 56.541 55.803 -0.048 0.000 0.879 30 Q CB 0.294 28.961 28.738 -0.118 0.000 0.947 30 Q HN 0.216 nan 8.270 nan 0.000 0.462 31 E N 2.153 122.321 120.200 -0.053 0.000 2.028 31 E HA -0.116 4.234 4.350 0.001 0.000 0.191 31 E C 1.686 178.267 176.600 -0.032 0.000 0.988 31 E CA 1.357 57.731 56.400 -0.044 0.000 0.799 31 E CB -0.042 29.639 29.700 -0.032 0.000 0.755 31 E HN 0.494 nan 8.360 nan 0.000 0.447 32 K N -0.545 119.840 120.400 -0.026 0.000 2.305 32 K HA 0.111 4.431 4.320 0.001 0.000 0.199 32 K C 0.749 177.332 176.600 -0.028 0.000 1.047 32 K CA 0.563 56.836 56.287 -0.024 0.000 0.976 32 K CB 0.340 32.828 32.500 -0.020 0.000 0.765 32 K HN 0.238 nan 8.250 nan 0.000 0.474 33 G N 2.029 110.809 108.800 -0.033 0.000 2.326 33 G HA2 -0.231 3.729 3.960 0.001 0.000 0.286 33 G HA3 -0.231 3.729 3.960 0.001 0.000 0.286 33 G C -0.474 174.396 174.900 -0.050 0.000 1.096 33 G CA -0.184 44.893 45.100 -0.038 0.000 1.003 33 G HN 0.116 nan 8.290 nan 0.000 0.503 34 L N -0.557 120.630 121.223 -0.060 0.000 2.386 34 L HA 0.770 5.111 4.340 0.001 0.000 0.271 34 L C 0.291 177.088 176.870 -0.121 0.000 0.993 34 L CA -1.127 53.668 54.840 -0.074 0.000 0.819 34 L CB 2.100 44.129 42.059 -0.050 0.000 1.294 34 L HN 0.097 nan 8.230 nan 0.000 0.414 35 L N 1.771 122.898 121.223 -0.161 0.000 2.362 35 L HA 0.443 4.783 4.340 0.001 0.000 0.275 35 L C -0.655 176.104 176.870 -0.186 0.000 0.998 35 L CA -0.623 54.058 54.840 -0.265 0.000 0.820 35 L CB 2.125 43.922 42.059 -0.436 0.000 1.270 35 L HN 0.494 nan 8.230 nan 0.000 0.415 36 D N 4.599 124.881 120.400 -0.198 0.000 2.325 36 D HA 0.167 4.807 4.640 0.001 0.000 0.251 36 D C -1.729 174.472 176.300 -0.165 0.000 1.196 36 D CA -1.888 52.036 54.000 -0.127 0.000 0.866 36 D CB 1.835 42.591 40.800 -0.072 0.000 1.101 36 D HN 0.195 nan 8.370 nan 0.000 0.476 37 P HA -0.075 nan 4.420 nan 0.000 0.223 37 P C 1.167 178.496 177.300 0.048 0.000 1.144 37 P CA 0.741 63.894 63.100 0.089 0.000 0.783 37 P CB 0.248 31.999 31.700 0.085 0.000 0.771 38 R N 0.056 120.542 120.500 -0.022 0.000 2.120 38 R HA -0.097 4.244 4.340 0.001 0.000 0.234 38 R C 2.363 178.592 176.300 -0.118 0.000 1.123 38 R CA 1.301 57.403 56.100 0.003 0.000 0.975 38 R CB -1.045 29.310 30.300 0.092 0.000 0.866 38 R HN 0.333 nan 8.270 nan 0.000 0.446 39 I N -2.077 118.287 120.570 -0.342 0.000 2.248 39 I HA -0.309 3.862 4.170 0.001 0.000 0.248 39 I C 1.106 176.874 176.117 -0.582 0.000 1.107 39 I CA 1.700 62.648 61.300 -0.586 0.000 1.373 39 I CB -0.552 36.788 38.000 -1.101 0.000 1.055 39 I HN 0.084 nan 8.210 nan 0.000 0.418 40 Y N 0.916 121.010 120.300 -0.344 0.000 2.511 40 Y HA 0.405 4.956 4.550 0.001 0.000 0.279 40 Y C 2.360 178.174 175.900 -0.142 0.000 1.157 40 Y CA 0.292 58.173 58.100 -0.364 0.000 1.300 40 Y CB 0.060 38.249 38.460 -0.452 0.000 1.052 40 Y HN 0.261 nan 8.280 nan 0.000 0.529 41 A N -1.390 121.468 122.820 0.064 0.000 2.066 41 A HA 0.038 4.359 4.320 0.001 0.000 0.198 41 A C 0.389 178.028 177.584 0.092 0.000 1.405 41 A CA -0.220 51.871 52.037 0.089 0.000 0.973 41 A CB 0.143 19.207 19.000 0.107 0.000 1.026 41 A HN 0.143 nan 8.150 nan 0.000 0.474 42 D N 0.462 120.920 120.400 0.098 0.000 2.401 42 D HA 0.083 4.724 4.640 0.001 0.000 0.254 42 D C 0.859 177.263 176.300 0.173 0.000 1.192 42 D CA 0.172 54.265 54.000 0.155 0.000 0.885 42 D CB 1.389 42.295 40.800 0.178 0.000 1.147 42 D HN 0.274 nan 8.370 nan 0.000 0.478 43 Q N 2.435 122.346 119.800 0.186 0.000 2.084 43 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 43 Q C 1.704 177.858 176.000 0.257 0.000 0.978 43 Q CA 1.568 57.493 55.803 0.204 0.000 0.844 43 Q CB -0.077 28.756 28.738 0.158 0.000 0.898 43 Q HN 0.398 nan 8.270 nan 0.000 0.426 44 S N -0.017 115.840 115.700 0.262 0.000 2.368 44 S HA -0.071 4.399 4.470 0.001 0.000 0.225 44 S C 1.779 176.468 174.600 0.149 0.000 1.030 44 S CA 1.179 59.544 58.200 0.275 0.000 0.999 44 S CB -0.340 63.142 63.200 0.470 0.000 0.844 44 S HN 0.398 nan 8.310 nan 0.000 0.459 45 L N -0.073 121.148 121.223 -0.003 0.000 2.079 45 L HA -0.172 4.169 4.340 0.001 0.000 0.210 45 L C 2.358 179.278 176.870 0.083 0.000 1.081 45 L CA 1.623 56.362 54.840 -0.168 0.000 0.752 45 L CB -0.591 41.310 42.059 -0.263 0.000 0.896 45 L HN 0.372 nan 8.230 nan 0.000 0.433 46 Y N 1.128 121.485 120.300 0.095 0.000 2.200 46 Y HA -0.239 4.311 4.550 0.001 0.000 0.290 46 Y C 2.439 178.429 175.900 0.151 0.000 1.137 46 Y CA 1.651 59.860 58.100 0.182 0.000 1.163 46 Y CB -0.148 38.415 38.460 0.171 0.000 0.988 46 Y HN 0.171 nan 8.280 nan 0.000 0.518 47 E N -0.329 119.897 120.200 0.043 0.000 2.118 47 E HA -0.210 4.141 4.350 0.001 0.000 0.195 47 E C 1.883 178.431 176.600 -0.086 0.000 0.992 47 E CA 1.241 57.613 56.400 -0.047 0.000 0.804 47 E CB -0.211 29.538 29.700 0.080 0.000 0.741 47 E HN 0.340 nan 8.360 nan 0.000 0.458 48 L N 1.042 122.234 121.223 -0.051 0.000 2.156 48 L HA -0.103 4.238 4.340 0.001 0.000 0.208 48 L C 1.951 178.760 176.870 -0.101 0.000 1.095 48 L CA 1.526 56.319 54.840 -0.079 0.000 0.770 48 L CB -0.465 41.532 42.059 -0.103 0.000 0.914 48 L HN 0.078 nan 8.230 nan 0.000 0.439 49 E N -0.649 119.514 120.200 -0.062 0.000 2.072 49 E HA -0.178 4.172 4.350 0.001 0.000 0.191 49 E C 2.294 178.933 176.600 0.065 0.000 0.985 49 E CA 0.788 57.214 56.400 0.042 0.000 0.801 49 E CB -0.129 29.776 29.700 0.341 0.000 0.750 49 E HN 0.378 nan 8.360 nan 0.000 0.452 50 L N 0.847 122.027 121.223 -0.071 0.000 2.127 50 L HA -0.233 4.107 4.340 0.001 0.000 0.211 50 L C 2.603 179.481 176.870 0.014 0.000 1.089 50 L CA 1.323 56.145 54.840 -0.031 0.000 0.757 50 L CB -0.344 41.578 42.059 -0.228 0.000 0.899 50 L HN 0.250 nan 8.230 nan 0.000 0.434 51 E N -0.212 119.965 120.200 -0.038 0.000 2.042 51 E HA -0.125 4.226 4.350 0.001 0.000 0.189 51 E C 2.318 178.894 176.600 -0.039 0.000 0.974 51 E CA 0.391 56.767 56.400 -0.039 0.000 0.806 51 E CB 0.264 29.929 29.700 -0.058 0.000 0.769 51 E HN 0.263 nan 8.360 nan 0.000 0.451 52 R N 0.068 120.517 120.500 -0.085 0.000 2.173 52 R HA 0.078 4.419 4.340 0.001 0.000 0.208 52 R C 2.080 178.300 176.300 -0.133 0.000 1.035 52 R CA 0.487 56.503 56.100 -0.141 0.000 1.004 52 R CB 0.301 30.467 30.300 -0.224 0.000 0.917 52 R HN 0.172 nan 8.270 nan 0.000 0.462 53 V N -0.387 119.447 119.914 -0.132 0.000 2.695 53 V HA 0.002 4.122 4.120 0.001 0.000 0.230 53 V C 1.849 177.818 176.094 -0.208 0.000 1.110 53 V CA 0.867 63.049 62.300 -0.197 0.000 1.159 53 V CB -0.652 30.959 31.823 -0.353 0.000 0.875 53 V HN -0.022 nan 8.190 nan 0.000 0.502 54 F N 1.959 121.869 119.950 -0.067 0.000 2.216 54 F HA -0.004 4.523 4.527 0.001 0.000 0.300 54 F C 2.375 178.211 175.800 0.060 0.000 1.085 54 F CA 1.421 59.383 58.000 -0.064 0.000 1.326 54 F CB -0.970 37.941 39.000 -0.149 0.000 1.027 54 F HN 0.276 nan 8.300 nan 0.000 0.497 55 G N 0.237 109.166 108.800 0.214 0.000 2.509 55 G HA2 -0.155 3.805 3.960 0.001 0.000 0.218 55 G HA3 -0.155 3.805 3.960 0.001 0.000 0.218 55 G C 1.473 176.522 174.900 0.248 0.000 1.124 55 G CA 0.721 45.960 45.100 0.230 0.000 0.776 55 G HN 0.480 nan 8.290 nan 0.000 0.547 56 R N -1.173 119.441 120.500 0.190 0.000 2.526 56 R HA 0.286 4.626 4.340 0.001 0.000 0.346 56 R C -0.003 176.420 176.300 0.205 0.000 0.926 56 R CA -0.207 56.030 56.100 0.227 0.000 1.147 56 R CB 0.143 30.674 30.300 0.385 0.000 1.629 56 R HN 0.086 nan 8.270 nan 0.000 0.516 57 S N 0.973 116.763 115.700 0.151 0.000 2.632 57 S HA 0.257 4.727 4.470 0.001 0.000 0.267 57 S C -0.838 173.649 174.600 -0.188 0.000 1.276 57 S CA -0.545 57.748 58.200 0.155 0.000 0.998 57 S CB 0.513 63.862 63.200 0.247 0.000 0.953 57 S HN 0.204 nan 8.310 nan 0.000 0.547 58 W N 1.759 122.875 121.300 -0.306 0.000 2.345 58 W HA 0.504 5.165 4.660 0.001 0.000 0.308 58 W C -0.550 176.065 176.519 0.159 0.000 1.273 58 W CA -0.353 56.864 57.345 -0.213 0.000 1.243 58 W CB 0.119 29.246 29.460 -0.555 0.000 1.260 58 W HN 0.259 nan 8.180 nan 0.000 0.509 59 L N 4.953 126.419 121.223 0.405 0.000 2.341 59 L HA 0.420 4.760 4.340 0.001 0.000 0.278 59 L C -0.290 176.732 176.870 0.253 0.000 1.005 59 L CA -1.443 53.586 54.840 0.315 0.000 0.818 59 L CB 1.254 43.396 42.059 0.138 0.000 1.259 59 L HN 0.198 nan 8.230 nan 0.000 0.418 60 L N 3.156 124.427 121.223 0.080 0.000 2.410 60 L HA 0.146 4.487 4.340 0.001 0.000 0.273 60 L C 0.404 177.199 176.870 -0.125 0.000 1.152 60 L CA 0.750 55.405 54.840 -0.309 0.000 0.855 60 L CB 0.565 42.460 42.059 -0.273 0.000 1.129 60 L HN 0.599 nan 8.230 nan 0.000 0.463 61 L N 4.060 125.194 121.223 -0.147 0.000 2.609 61 L HA 0.521 4.861 4.340 0.001 0.000 0.230 61 L C 0.940 177.790 176.870 -0.033 0.000 1.064 61 L CA 0.413 55.218 54.840 -0.058 0.000 0.873 61 L CB 0.136 42.151 42.059 -0.074 0.000 1.139 61 L HN 0.868 nan 8.230 nan 0.000 0.490 62 G N -1.606 107.178 108.800 -0.026 0.000 2.398 62 G HA2 0.064 4.025 3.960 0.001 0.000 0.251 62 G HA3 0.064 4.025 3.960 0.001 0.000 0.251 62 G C -1.913 173.062 174.900 0.125 0.000 1.277 62 G CA -0.638 44.474 45.100 0.020 0.000 0.927 62 G HN -0.017 nan 8.290 nan 0.000 0.477 63 H N 0.348 119.467 119.070 0.082 0.000 2.731 63 H HA 0.464 5.021 4.556 0.001 0.000 0.368 63 H C 0.972 176.236 175.328 -0.107 0.000 1.168 63 H CA -0.172 55.817 56.048 -0.098 0.000 1.181 63 H CB 2.302 31.885 29.762 -0.299 0.000 1.743 63 H HN 0.618 nan 8.280 nan 0.000 0.547 64 E N 0.984 120.989 120.200 -0.325 0.000 2.160 64 E HA -0.164 4.187 4.350 0.001 0.000 0.195 64 E C 1.698 178.315 176.600 0.028 0.000 0.991 64 E CA 1.645 57.976 56.400 -0.116 0.000 0.810 64 E CB 0.209 29.806 29.700 -0.172 0.000 0.742 64 E HN 0.593 nan 8.360 nan 0.000 0.466 65 S N -0.266 115.549 115.700 0.192 0.000 2.515 65 S HA -0.126 4.344 4.470 0.001 0.000 0.231 65 S C 1.467 176.011 174.600 -0.093 0.000 0.987 65 S CA 0.724 58.936 58.200 0.020 0.000 0.936 65 S CB -0.444 62.723 63.200 -0.054 0.000 0.766 65 S HN 0.390 nan 8.310 nan 0.000 0.528 66 H N 1.066 120.133 119.070 -0.005 0.000 2.457 66 H HA 0.120 4.676 4.556 0.001 0.000 0.294 66 H C 0.780 176.070 175.328 -0.063 0.000 1.064 66 H CA 1.121 57.121 56.048 -0.079 0.000 1.330 66 H CB 0.177 29.857 29.762 -0.136 0.000 1.395 66 H HN 0.493 nan 8.280 nan 0.000 0.541 67 V N -1.449 118.510 119.914 0.075 0.000 2.384 67 V HA 0.230 4.350 4.120 0.001 0.000 0.257 67 V C -2.337 173.776 176.094 0.031 0.000 0.969 67 V CA -1.417 60.910 62.300 0.045 0.000 0.910 67 V CB 1.493 33.353 31.823 0.062 0.000 1.150 67 V HN 0.047 nan 8.190 nan 0.000 0.481 68 P HA 0.117 nan 4.420 nan 0.000 0.221 68 P C 0.284 177.594 177.300 0.017 0.000 1.155 68 P CA 1.148 64.255 63.100 0.012 0.000 0.812 68 P CB 0.685 32.386 31.700 0.002 0.000 0.801 69 E N -0.258 119.954 120.200 0.020 0.000 2.235 69 E HA 0.240 4.590 4.350 0.001 0.000 0.265 69 E C -0.118 176.507 176.600 0.042 0.000 0.940 69 E CA -0.643 55.771 56.400 0.024 0.000 0.819 69 E CB 0.380 30.089 29.700 0.016 0.000 1.206 69 E HN -0.152 nan 8.360 nan 0.000 0.409 70 T N 1.121 115.701 114.554 0.043 0.000 2.819 70 T HA 0.182 4.532 4.350 0.001 0.000 0.282 70 T C 1.204 175.948 174.700 0.074 0.000 1.013 70 T CA 1.475 63.609 62.100 0.057 0.000 1.159 70 T CB -0.099 68.795 68.868 0.043 0.000 1.007 70 T HN 0.760 nan 8.240 nan 0.000 0.514 71 G N 3.472 112.340 108.800 0.114 0.000 2.253 71 G HA2 -0.235 3.725 3.960 0.001 0.000 0.251 71 G HA3 -0.235 3.725 3.960 0.001 0.000 0.251 71 G C -0.082 174.953 174.900 0.225 0.000 0.998 71 G CA -0.121 45.069 45.100 0.150 0.000 0.621 71 G HN 0.714 nan 8.290 nan 0.000 0.524 72 D N 1.144 121.631 120.400 0.145 0.000 2.458 72 D HA 0.489 5.129 4.640 0.001 0.000 0.243 72 D C 0.598 177.015 176.300 0.194 0.000 1.146 72 D CA 0.705 54.757 54.000 0.088 0.000 0.877 72 D CB 0.174 40.984 40.800 0.017 0.000 1.176 72 D HN 0.532 nan 8.370 nan 0.000 0.461 73 F N 0.541 120.554 119.950 0.106 0.000 2.611 73 F HA 0.706 5.234 4.527 0.001 0.000 0.324 73 F C -1.407 174.417 175.800 0.039 0.000 1.061 73 F CA -1.526 56.535 58.000 0.101 0.000 0.954 73 F CB 1.067 40.197 39.000 0.217 0.000 1.301 73 F HN 0.103 nan 8.300 nan 0.000 0.482 74 L N 2.401 123.738 121.223 0.189 0.000 2.410 74 L HA 0.841 5.181 4.340 0.001 0.000 0.270 74 L C -0.887 176.068 176.870 0.141 0.000 0.983 74 L CA -0.891 54.002 54.840 0.089 0.000 0.822 74 L CB 1.754 43.796 42.059 -0.029 0.000 1.285 74 L HN 1.004 nan 8.230 nan 0.000 0.409 75 A N 3.388 126.312 122.820 0.173 0.000 2.302 75 A HA 0.663 4.983 4.320 0.001 0.000 0.295 75 A C 0.043 177.703 177.584 0.126 0.000 1.235 75 A CA 0.249 52.327 52.037 0.068 0.000 0.876 75 A CB 0.320 19.378 19.000 0.096 0.000 1.133 75 A HN 0.816 nan 8.150 nan 0.000 0.533 76 T N 1.221 115.753 114.554 -0.037 0.000 2.591 76 T HA 0.717 5.067 4.350 0.001 0.000 0.274 76 T C -1.502 172.902 174.700 -0.492 0.000 0.945 76 T CA -0.322 61.770 62.100 -0.013 0.000 1.087 76 T CB 0.560 69.489 68.868 0.101 0.000 1.416 76 T HN 0.460 nan 8.240 nan 0.000 0.514 77 Y N 0.024 119.956 120.300 -0.613 0.000 2.545 77 Y HA 0.697 5.247 4.550 0.001 0.000 0.348 77 Y C -0.157 175.507 175.900 -0.392 0.000 1.002 77 Y CA -0.966 56.752 58.100 -0.636 0.000 1.039 77 Y CB 2.213 40.014 38.460 -1.099 0.000 1.271 77 Y HN 0.424 nan 8.280 nan 0.000 0.467 78 M N 2.458 122.021 119.600 -0.061 0.000 2.018 78 M HA 0.447 4.927 4.480 0.001 0.000 0.311 78 M C 0.557 176.885 176.300 0.046 0.000 0.928 78 M CA -0.114 55.199 55.300 0.022 0.000 0.911 78 M CB 1.273 33.897 32.600 0.040 0.000 1.447 78 M HN 0.986 nan 8.290 nan 0.000 0.407 79 G N 2.577 111.307 108.800 -0.116 0.000 2.574 79 G HA2 -0.262 3.699 3.960 0.001 0.000 0.301 79 G HA3 -0.262 3.699 3.960 0.001 0.000 0.301 79 G C 0.362 175.107 174.900 -0.258 0.000 1.166 79 G CA 0.385 45.250 45.100 -0.392 0.000 0.971 79 G HN 0.718 nan 8.290 nan 0.000 0.542 80 E N 1.408 121.533 120.200 -0.126 0.000 2.548 80 E HA 0.164 4.514 4.350 0.001 0.000 0.206 80 E C -0.624 176.059 176.600 0.138 0.000 1.005 80 E CA -0.211 56.177 56.400 -0.021 0.000 0.951 80 E CB 0.480 30.167 29.700 -0.023 0.000 1.035 80 E HN 0.441 nan 8.360 nan 0.000 0.470 81 D N 3.368 123.845 120.400 0.129 0.000 2.295 81 D HA 0.140 4.780 4.640 0.001 0.000 0.248 81 D C -2.292 173.989 176.300 -0.032 0.000 1.154 81 D CA -1.519 52.538 54.000 0.095 0.000 0.857 81 D CB 1.533 42.414 40.800 0.135 0.000 1.117 81 D HN -0.006 nan 8.370 nan 0.000 0.468 82 P HA 0.090 nan 4.420 nan 0.000 0.280 82 P C -0.378 176.696 177.300 -0.376 0.000 1.244 82 P CA -0.463 62.195 63.100 -0.736 0.000 0.784 82 P CB 1.327 32.681 31.700 -0.577 0.000 0.913 83 V N 1.218 120.877 119.914 -0.426 0.000 3.001 83 V HA 0.666 4.787 4.120 0.001 0.000 0.314 83 V C -0.626 175.221 176.094 -0.411 0.000 1.099 83 V CA -1.119 60.993 62.300 -0.314 0.000 0.989 83 V CB 2.124 33.802 31.823 -0.241 0.000 1.040 83 V HN 0.215 nan 8.190 nan 0.000 0.434 84 V N 3.846 123.389 119.914 -0.618 0.000 2.398 84 V HA 0.507 4.627 4.120 0.001 0.000 0.286 84 V C 0.033 175.782 176.094 -0.575 0.000 1.026 84 V CA -0.343 61.547 62.300 -0.683 0.000 0.868 84 V CB 1.392 32.499 31.823 -1.193 0.000 0.982 84 V HN 1.046 nan 8.190 nan 0.000 0.443 85 M N 6.522 125.967 119.600 -0.257 0.000 2.088 85 M HA 0.730 5.211 4.480 0.001 0.000 0.346 85 M C -1.436 174.863 176.300 -0.002 0.000 1.111 85 M CA -0.294 54.925 55.300 -0.134 0.000 1.017 85 M CB 1.344 33.900 32.600 -0.074 0.000 1.568 85 M HN 0.580 nan 8.290 nan 0.000 0.445 86 V N 5.529 125.473 119.914 0.049 0.000 2.709 86 V HA 0.625 4.746 4.120 0.001 0.000 0.308 86 V C -1.121 175.075 176.094 0.170 0.000 1.062 86 V CA -0.786 61.630 62.300 0.193 0.000 0.901 86 V CB 2.132 34.160 31.823 0.343 0.000 1.003 86 V HN 1.005 nan 8.190 nan 0.000 0.425 87 R N 5.027 125.623 120.500 0.160 0.000 2.340 87 R HA 0.470 4.810 4.340 0.001 0.000 0.300 87 R C -0.192 176.184 176.300 0.125 0.000 1.069 87 R CA 0.031 56.199 56.100 0.115 0.000 0.984 87 R CB 0.765 31.116 30.300 0.085 0.000 1.003 87 R HN 0.771 nan 8.270 nan 0.000 0.459 88 Q N 2.860 122.720 119.800 0.101 0.000 2.193 88 Q HA 0.130 4.470 4.340 0.001 0.000 0.246 88 Q C 0.404 176.444 176.000 0.067 0.000 0.959 88 Q CA -0.432 55.428 55.803 0.095 0.000 0.904 88 Q CB 1.149 29.939 28.738 0.087 0.000 1.238 88 Q HN 0.661 nan 8.270 nan 0.000 0.469 89 K N 0.998 121.433 120.400 0.058 0.000 2.103 89 K HA -0.180 4.141 4.320 0.001 0.000 0.207 89 K C 0.684 177.303 176.600 0.031 0.000 1.048 89 K CA 1.800 58.111 56.287 0.040 0.000 0.930 89 K CB 0.106 32.627 32.500 0.033 0.000 0.716 89 K HN 0.628 nan 8.250 nan 0.000 0.444 90 D N 0.237 120.656 120.400 0.032 0.000 2.338 90 D HA -0.096 4.544 4.640 0.001 0.000 0.239 90 D C -0.091 176.222 176.300 0.023 0.000 1.095 90 D CA 0.451 54.466 54.000 0.024 0.000 0.888 90 D CB -0.033 40.781 40.800 0.023 0.000 0.899 90 D HN 0.247 nan 8.370 nan 0.000 0.525 91 K N -1.268 119.149 120.400 0.028 0.000 3.547 91 K HA -0.198 4.123 4.320 0.001 0.000 0.309 91 K C 0.421 177.036 176.600 0.025 0.000 1.324 91 K CA 1.039 57.340 56.287 0.023 0.000 0.988 91 K CB -2.280 30.227 32.500 0.012 0.000 1.261 91 K HN 0.470 nan 8.250 nan 0.000 0.444 92 S N 0.794 116.513 115.700 0.032 0.000 2.608 92 S HA 0.538 5.008 4.470 0.001 0.000 0.261 92 S C 0.386 175.015 174.600 0.049 0.000 1.314 92 S CA -0.720 57.501 58.200 0.035 0.000 0.992 92 S CB 0.985 64.208 63.200 0.039 0.000 0.935 92 S HN 0.250 nan 8.310 nan 0.000 0.564 93 I N 1.226 121.825 120.570 0.049 0.000 2.378 93 I HA 0.420 4.591 4.170 0.001 0.000 0.291 93 I C 0.137 176.298 176.117 0.072 0.000 0.992 93 I CA -0.733 60.602 61.300 0.059 0.000 1.154 93 I CB 1.596 39.619 38.000 0.039 0.000 1.315 93 I HN 0.497 nan 8.210 nan 0.000 0.448 94 K N 5.156 125.618 120.400 0.102 0.000 2.156 94 K HA 0.693 5.013 4.320 0.001 0.000 0.254 94 K C -1.117 175.530 176.600 0.077 0.000 0.950 94 K CA -0.758 55.608 56.287 0.132 0.000 0.849 94 K CB 2.893 35.527 32.500 0.223 0.000 1.100 94 K HN 0.272 nan 8.250 nan 0.000 0.434 95 V N 4.574 124.514 119.914 0.044 0.000 2.482 95 V HA 0.434 4.555 4.120 0.001 0.000 0.295 95 V C -0.916 175.171 176.094 -0.013 0.000 1.026 95 V CA -0.883 61.346 62.300 -0.118 0.000 0.856 95 V CB 0.649 32.356 31.823 -0.193 0.000 1.001 95 V HN 0.673 nan 8.190 nan 0.000 0.424 96 F N 3.403 123.313 119.950 -0.067 0.000 2.593 96 F HA 0.846 5.373 4.527 0.000 0.000 0.320 96 F C -0.754 175.070 175.800 0.040 0.000 1.060 96 F CA -1.746 56.260 58.000 0.010 0.000 0.940 96 F CB 1.233 40.215 39.000 -0.030 0.000 1.268 96 F HN 0.317 nan 8.300 nan 0.000 0.475 97 L N 2.790 124.241 121.223 0.380 0.000 2.499 97 L HA 0.190 4.531 4.340 0.001 0.000 0.273 97 L C 0.329 177.247 176.870 0.081 0.000 1.195 97 L CA 0.328 55.305 54.840 0.229 0.000 0.882 97 L CB -0.192 41.954 42.059 0.146 0.000 1.133 97 L HN 0.757 nan 8.230 nan 0.000 0.483 98 N N 5.186 123.843 118.700 -0.071 0.000 3.178 98 N HA 0.103 4.844 4.740 0.001 0.000 0.300 98 N C -1.079 174.393 175.510 -0.064 0.000 1.242 98 N CA 0.229 53.203 53.050 -0.126 0.000 1.192 98 N CB -0.304 38.048 38.487 -0.225 0.000 1.463 98 N HN 0.703 nan 8.380 nan 0.000 0.539 99 Q N 1.252 121.041 119.800 -0.020 0.000 2.313 99 Q HA 0.188 4.528 4.340 0.001 0.000 0.260 99 Q C -1.500 174.522 176.000 0.036 0.000 0.972 99 Q CA -0.652 55.154 55.803 0.006 0.000 0.886 99 Q CB 1.228 29.971 28.738 0.007 0.000 1.373 99 Q HN 0.369 nan 8.270 nan 0.000 0.416 100 C N 4.170 123.512 119.300 0.070 0.000 2.514 100 C HA 0.362 4.822 4.460 0.001 0.000 0.392 100 C C 1.421 176.505 174.990 0.157 0.000 1.294 100 C CA -0.160 58.952 59.018 0.156 0.000 1.957 100 C CB -0.116 27.727 27.740 0.172 0.000 2.541 100 C HN 0.957 nan 8.230 nan 0.000 0.569 101 R N 2.149 122.828 120.500 0.299 0.000 2.323 101 R HA -0.028 4.312 4.340 0.001 0.000 0.198 101 R C 1.791 178.212 176.300 0.201 0.000 0.988 101 R CA 0.347 56.658 56.100 0.352 0.000 1.041 101 R CB -0.292 30.383 30.300 0.626 0.000 0.926 101 R HN 0.851 nan 8.270 nan 0.000 0.476 102 H N 0.221 119.087 119.070 -0.339 0.000 2.266 102 H HA 0.012 4.569 4.556 0.001 0.000 0.308 102 H C 1.033 176.188 175.328 -0.288 0.000 1.057 102 H CA 1.194 56.841 56.048 -0.668 0.000 1.330 102 H CB 0.525 29.399 29.762 -1.481 0.000 1.400 102 H HN -0.080 nan 8.280 nan 0.000 0.503 103 R N -0.893 119.407 120.500 -0.332 0.000 2.566 103 R HA 0.178 4.518 4.340 0.001 0.000 0.388 103 R C 0.224 176.528 176.300 0.007 0.000 0.989 103 R CA 0.622 56.596 56.100 -0.209 0.000 1.164 103 R CB 0.796 30.929 30.300 -0.278 0.000 1.459 103 R HN 0.657 nan 8.270 nan 0.000 0.553 104 G N 0.812 109.631 108.800 0.032 0.000 2.141 104 G HA2 -0.301 3.659 3.960 0.001 0.000 0.231 104 G HA3 -0.301 3.659 3.960 0.001 0.000 0.231 104 G C 0.008 174.948 174.900 0.066 0.000 0.984 104 G CA 0.302 45.433 45.100 0.052 0.000 0.660 104 G HN 0.257 nan 8.290 nan 0.000 0.525 105 M N 0.915 120.579 119.600 0.108 0.000 2.240 105 M HA 0.518 4.998 4.480 0.001 0.000 0.333 105 M C 0.878 177.212 176.300 0.057 0.000 1.110 105 M CA -0.768 54.586 55.300 0.090 0.000 1.173 105 M CB 0.412 33.102 32.600 0.150 0.000 1.458 105 M HN 0.267 nan 8.290 nan 0.000 0.458 106 R N 3.827 124.343 120.500 0.027 0.000 2.404 106 R HA 0.143 4.484 4.340 0.001 0.000 0.315 106 R C 0.510 176.821 176.300 0.019 0.000 1.032 106 R CA 0.073 56.176 56.100 0.004 0.000 0.992 106 R CB -0.056 30.243 30.300 -0.002 0.000 0.959 106 R HN 0.939 nan 8.270 nan 0.000 0.428 107 I N 2.771 123.330 120.570 -0.017 0.000 2.277 107 I HA -0.147 4.023 4.170 0.001 0.000 0.243 107 I C 0.998 177.117 176.117 0.004 0.000 1.094 107 I CA 0.607 61.906 61.300 -0.001 0.000 1.393 107 I CB 0.118 38.028 38.000 -0.151 0.000 1.078 107 I HN 0.533 nan 8.210 nan 0.000 0.417 108 C N 2.127 121.354 119.300 -0.122 0.000 2.239 108 C HA 0.350 4.811 4.460 0.001 0.000 0.325 108 C C 1.521 176.491 174.990 -0.034 0.000 1.231 108 C CA -0.531 58.412 59.018 -0.125 0.000 1.652 108 C CB -0.283 27.200 27.740 -0.428 0.000 2.284 108 C HN 0.363 nan 8.230 nan 0.000 0.499 109 R N 2.680 123.209 120.500 0.047 0.000 2.362 109 R HA 0.144 4.485 4.340 0.001 0.000 0.227 109 R C 0.836 177.200 176.300 0.108 0.000 0.905 109 R CA 0.117 56.258 56.100 0.069 0.000 1.067 109 R CB 0.412 30.753 30.300 0.069 0.000 1.078 109 R HN 0.808 nan 8.270 nan 0.000 0.516 110 S N -0.904 114.901 115.700 0.176 0.000 2.718 110 S HA 0.235 4.705 4.470 0.001 0.000 0.300 110 S C 0.279 175.033 174.600 0.256 0.000 1.117 110 S CA -0.928 57.401 58.200 0.214 0.000 1.002 110 S CB 1.928 65.290 63.200 0.270 0.000 1.092 110 S HN -0.149 nan 8.310 nan 0.000 0.542 111 D N 1.082 121.577 120.400 0.158 0.000 2.117 111 D HA 0.281 4.921 4.640 0.001 0.000 0.197 111 D C 0.811 177.173 176.300 0.103 0.000 0.987 111 D CA 1.894 55.956 54.000 0.102 0.000 0.829 111 D CB -0.229 40.570 40.800 -0.002 0.000 0.961 111 D HN 0.853 nan 8.370 nan 0.000 0.460 112 A N -1.934 120.881 122.820 -0.009 0.000 2.544 112 A HA 0.652 4.973 4.320 0.001 0.000 0.291 112 A C -0.080 177.038 177.584 -0.775 0.000 1.055 112 A CA -0.033 51.735 52.037 -0.448 0.000 0.651 112 A CB 1.077 19.911 19.000 -0.277 0.000 1.296 112 A HN 0.400 nan 8.150 nan 0.000 0.431 113 G N -0.037 108.042 108.800 -1.201 0.000 2.334 113 G HA2 0.344 4.305 3.960 0.001 0.000 0.249 113 G HA3 0.344 4.305 3.960 0.001 0.000 0.249 113 G C -1.486 173.054 174.900 -0.599 0.000 1.327 113 G CA -0.028 44.660 45.100 -0.686 0.000 0.979 113 G HN 1.326 nan 8.290 nan 0.000 0.471 114 N N 0.507 119.149 118.700 -0.097 0.000 2.284 114 N HA 0.676 5.416 4.740 0.001 0.000 0.300 114 N C -0.600 175.066 175.510 0.260 0.000 1.047 114 N CA 0.249 53.362 53.050 0.105 0.000 0.821 114 N CB 2.006 40.513 38.487 0.033 0.000 1.337 114 N HN 1.263 nan 8.380 nan 0.000 0.482 115 A N 2.677 125.627 122.820 0.217 0.000 2.386 115 A HA 0.443 4.763 4.320 0.001 0.000 0.311 115 A C 0.363 177.868 177.584 -0.131 0.000 1.068 115 A CA -0.605 51.386 52.037 -0.076 0.000 0.743 115 A CB 1.265 19.900 19.000 -0.609 0.000 1.258 115 A HN 0.710 nan 8.150 nan 0.000 0.429 116 K N 0.597 120.908 120.400 -0.150 0.000 2.323 116 K HA 0.455 4.775 4.320 0.001 0.000 0.197 116 K C 0.537 177.048 176.600 -0.148 0.000 1.043 116 K CA 1.239 57.465 56.287 -0.103 0.000 0.997 116 K CB 0.335 32.801 32.500 -0.056 0.000 0.807 116 K HN 1.044 nan 8.250 nan 0.000 0.497 117 A N 0.543 123.188 122.820 -0.292 0.000 2.566 117 A HA 0.667 4.988 4.320 0.001 0.000 0.290 117 A C -1.736 175.549 177.584 -0.498 0.000 1.071 117 A CA -0.867 51.025 52.037 -0.241 0.000 0.658 117 A CB 0.516 19.478 19.000 -0.063 0.000 1.285 117 A HN 0.029 nan 8.150 nan 0.000 0.427 118 F N 0.123 120.148 119.950 0.125 0.000 2.546 118 F HA 0.751 5.278 4.527 0.001 0.000 0.320 118 F C 0.442 176.389 175.800 0.244 0.000 1.076 118 F CA -0.316 57.765 58.000 0.136 0.000 0.928 118 F CB 2.949 42.018 39.000 0.114 0.000 1.189 118 F HN 0.423 nan 8.300 nan 0.000 0.465 119 T N 0.998 115.781 114.554 0.381 0.000 2.881 119 T HA 0.229 4.579 4.350 0.001 0.000 0.290 119 T C -1.069 173.829 174.700 0.331 0.000 1.000 119 T CA -0.582 61.721 62.100 0.338 0.000 0.978 119 T CB 1.484 70.470 68.868 0.196 0.000 0.997 119 T HN 0.832 nan 8.240 nan 0.000 0.443 120 C N 3.410 122.949 119.300 0.398 0.000 2.637 120 C HA 0.316 4.777 4.460 0.001 0.000 0.418 120 C C 2.221 177.350 174.990 0.232 0.000 1.319 120 C CA 0.306 59.517 59.018 0.322 0.000 1.949 120 C CB -0.636 27.341 27.740 0.395 0.000 2.639 120 C HN 1.076 nan 8.230 nan 0.000 0.594 121 S N 4.123 119.926 115.700 0.172 0.000 2.461 121 S HA -0.123 4.347 4.470 0.001 0.000 0.228 121 S C 1.598 176.276 174.600 0.130 0.000 1.005 121 S CA 0.892 59.166 58.200 0.123 0.000 0.942 121 S CB -0.557 62.684 63.200 0.068 0.000 0.776 121 S HN 0.946 nan 8.310 nan 0.000 0.514 122 Y N 1.738 122.004 120.300 -0.056 0.000 2.114 122 Y HA -0.131 4.419 4.550 0.001 0.000 0.284 122 Y C 1.845 177.480 175.900 -0.442 0.000 1.119 122 Y CA 1.614 59.544 58.100 -0.283 0.000 1.108 122 Y CB 0.136 38.410 38.460 -0.310 0.000 0.995 122 Y HN 0.434 nan 8.280 nan 0.000 0.491 123 H N -1.983 117.195 119.070 0.181 0.000 3.078 123 H HA 0.288 4.844 4.556 0.001 0.000 0.263 123 H C 0.897 176.333 175.328 0.180 0.000 1.177 123 H CA 0.401 56.504 56.048 0.093 0.000 1.128 123 H CB 1.133 30.858 29.762 -0.061 0.000 1.623 123 H HN 0.432 nan 8.280 nan 0.000 0.592 124 G N 0.365 109.335 108.800 0.282 0.000 2.147 124 G HA2 -0.281 3.680 3.960 0.001 0.000 0.244 124 G HA3 -0.281 3.680 3.960 0.001 0.000 0.244 124 G C -0.410 174.684 174.900 0.323 0.000 1.005 124 G CA -0.293 44.967 45.100 0.266 0.000 0.713 124 G HN 0.200 nan 8.290 nan 0.000 0.515 125 W N 0.542 121.890 121.300 0.080 0.000 2.295 125 W HA 0.538 5.198 4.660 0.000 0.000 0.335 125 W C 0.587 177.004 176.519 -0.171 0.000 1.351 125 W CA 0.083 57.383 57.345 -0.074 0.000 1.273 125 W CB 0.352 29.798 29.460 -0.023 0.000 1.214 125 W HN 0.760 nan 8.180 nan 0.000 0.563 126 A N 4.782 127.473 122.820 -0.214 0.000 2.350 126 A HA 0.823 5.143 4.320 0.001 0.000 0.324 126 A C -1.863 175.463 177.584 -0.430 0.000 1.118 126 A CA -0.576 51.361 52.037 -0.166 0.000 0.783 126 A CB 0.834 19.798 19.000 -0.060 0.000 1.236 126 A HN 0.484 nan 8.150 nan 0.000 0.457 127 Y N 0.712 121.083 120.300 0.118 0.000 2.524 127 Y HA 0.462 5.013 4.550 0.000 0.000 0.344 127 Y C 0.307 176.259 175.900 0.087 0.000 1.012 127 Y CA -0.903 57.249 58.100 0.087 0.000 1.068 127 Y CB 1.637 40.159 38.460 0.104 0.000 1.249 127 Y HN 0.858 nan 8.280 nan 0.000 0.468 128 D N 0.597 121.105 120.400 0.179 0.000 2.478 128 D HA 0.101 4.742 4.640 0.001 0.000 0.269 128 D C 0.973 177.409 176.300 0.227 0.000 1.232 128 D CA -0.453 53.624 54.000 0.129 0.000 1.059 128 D CB 0.492 41.326 40.800 0.058 0.000 1.104 128 D HN 0.603 nan 8.370 nan 0.000 0.566 129 I N -4.014 116.668 120.570 0.187 0.000 3.291 129 I HA 0.177 4.348 4.170 0.001 0.000 0.279 129 I C 1.606 177.947 176.117 0.373 0.000 1.294 129 I CA 0.603 62.108 61.300 0.342 0.000 1.428 129 I CB -0.284 37.833 38.000 0.196 0.000 1.070 129 I HN 0.303 nan 8.210 nan 0.000 0.478 130 A N 1.376 124.307 122.820 0.185 0.000 2.218 130 A HA 0.466 4.786 4.320 0.001 0.000 0.209 130 A C 1.916 179.422 177.584 -0.129 0.000 1.168 130 A CA 0.532 52.633 52.037 0.107 0.000 0.804 130 A CB -0.671 18.366 19.000 0.062 0.000 0.834 130 A HN 0.831 nan 8.150 nan 0.000 0.482 131 G N -0.481 108.100 108.800 -0.366 0.000 2.132 131 G HA2 -0.257 3.704 3.960 0.001 0.000 0.228 131 G HA3 -0.257 3.704 3.960 0.001 0.000 0.228 131 G C 0.101 174.808 174.900 -0.322 0.000 1.000 131 G CA 0.458 44.947 45.100 -1.019 0.000 0.693 131 G HN 0.734 nan 8.290 nan 0.000 0.515 132 K N 0.315 120.679 120.400 -0.060 0.000 2.227 132 K HA 0.598 4.918 4.320 0.001 0.000 0.280 132 K C 0.447 177.097 176.600 0.083 0.000 1.041 132 K CA -1.074 55.225 56.287 0.019 0.000 0.905 132 K CB 0.607 33.096 32.500 -0.018 0.000 1.068 132 K HN 0.178 nan 8.250 nan 0.000 0.470 133 L N 6.626 127.880 121.223 0.052 0.000 2.530 133 L HA 0.017 4.357 4.340 0.001 0.000 0.273 133 L C 0.361 177.083 176.870 -0.246 0.000 1.141 133 L CA 0.511 55.219 54.840 -0.219 0.000 0.905 133 L CB 0.960 42.904 42.059 -0.193 0.000 1.202 133 L HN 0.634 nan 8.230 nan 0.000 0.473 134 V N 1.348 121.098 119.914 -0.272 0.000 3.604 134 V HA 0.426 4.546 4.120 0.001 0.000 0.277 134 V C 0.472 176.437 176.094 -0.215 0.000 1.399 134 V CA -0.112 62.073 62.300 -0.193 0.000 1.034 134 V CB -0.326 31.430 31.823 -0.113 0.000 0.824 134 V HN 0.840 nan 8.190 nan 0.000 0.439 135 N N 0.001 118.529 118.700 -0.286 0.000 2.406 135 N HA 0.480 5.220 4.740 0.001 0.000 0.283 135 N C -2.074 173.222 175.510 -0.356 0.000 1.074 135 N CA -0.110 52.787 53.050 -0.255 0.000 0.916 135 N CB 3.128 41.517 38.487 -0.162 0.000 1.639 135 N HN 0.041 nan 8.380 nan 0.000 0.485 136 V N 4.023 123.724 119.914 -0.355 0.000 2.376 136 V HA 0.392 4.512 4.120 0.001 0.000 0.287 136 V C -2.230 173.781 176.094 -0.138 0.000 1.015 136 V CA -1.587 60.458 62.300 -0.425 0.000 0.834 136 V CB 1.480 32.887 31.823 -0.693 0.000 1.001 136 V HN 0.581 nan 8.190 nan 0.000 0.428 137 P HA 0.186 nan 4.420 nan 0.000 0.264 137 P C -0.048 177.312 177.300 0.101 0.000 1.193 137 P CA 0.275 63.344 63.100 -0.051 0.000 0.763 137 P CB -0.099 31.650 31.700 0.081 0.000 0.810 138 F N 0.064 120.032 119.950 0.030 0.000 3.074 138 F HA -0.236 4.291 4.527 0.001 0.000 0.287 138 F C 1.597 177.441 175.800 0.073 0.000 0.932 138 F CA 0.742 58.759 58.000 0.028 0.000 0.995 138 F CB -2.111 36.893 39.000 0.006 0.000 0.966 138 F HN 0.416 nan 8.300 nan 0.000 0.721 139 E N 1.042 121.343 120.200 0.167 0.000 2.058 139 E HA -0.252 4.099 4.350 0.001 0.000 0.194 139 E C 2.428 179.165 176.600 0.228 0.000 0.997 139 E CA 1.946 58.483 56.400 0.228 0.000 0.801 139 E CB 0.038 29.765 29.700 0.045 0.000 0.746 139 E HN 0.635 nan 8.360 nan 0.000 0.450 140 K N 0.670 121.147 120.400 0.128 0.000 2.148 140 K HA -0.150 4.171 4.320 0.001 0.000 0.204 140 K C 1.748 178.401 176.600 0.087 0.000 1.050 140 K CA 1.724 58.069 56.287 0.097 0.000 0.942 140 K CB -0.547 31.988 32.500 0.059 0.000 0.724 140 K HN 0.155 nan 8.250 nan 0.000 0.446 141 E N -0.765 119.499 120.200 0.106 0.000 2.230 141 E HA 0.223 4.573 4.350 0.001 0.000 0.192 141 E C 1.772 178.345 176.600 -0.045 0.000 0.987 141 E CA 1.006 57.440 56.400 0.056 0.000 0.841 141 E CB 0.476 30.245 29.700 0.115 0.000 0.783 141 E HN 0.560 nan 8.360 nan 0.000 0.481 142 A N -0.944 121.818 122.820 -0.096 0.000 2.456 142 A HA 0.368 4.688 4.320 0.001 0.000 0.237 142 A C 0.010 177.163 177.584 -0.717 0.000 1.217 142 A CA -0.159 51.633 52.037 -0.407 0.000 0.962 142 A CB 0.391 19.073 19.000 -0.529 0.000 1.079 142 A HN 0.098 nan 8.150 nan 0.000 0.536 154 D N 5.812 125.904 120.400 -0.512 0.000 2.471 154 D HA 0.322 4.963 4.640 0.001 0.000 0.245 154 D C 0.653 176.554 176.300 -0.665 0.000 1.116 154 D CA -0.331 53.377 54.000 -0.487 0.000 0.853 154 D CB 1.757 42.444 40.800 -0.189 0.000 1.123 154 D HN 0.676 nan 8.370 nan 0.000 0.540 155 K N 1.939 121.843 120.400 -0.826 0.000 2.218 155 K HA -0.173 4.147 4.320 0.001 0.000 0.205 155 K C 1.588 178.012 176.600 -0.293 0.000 1.046 155 K CA 1.345 57.254 56.287 -0.630 0.000 0.933 155 K CB 0.092 32.309 32.500 -0.470 0.000 0.728 155 K HN 0.444 nan 8.250 nan 0.000 0.454 156 A N 1.093 123.771 122.820 -0.235 0.000 2.172 156 A HA -0.140 4.180 4.320 0.001 0.000 0.216 156 A C 1.347 178.849 177.584 -0.137 0.000 1.154 156 A CA 1.156 53.104 52.037 -0.149 0.000 0.701 156 A CB -0.118 18.806 19.000 -0.127 0.000 0.789 156 A HN 0.317 nan 8.150 nan 0.000 0.465 157 E N -2.775 117.324 120.200 -0.169 0.000 2.498 157 E HA 0.027 4.378 4.350 0.001 0.000 0.203 157 E C -0.116 176.193 176.600 -0.485 0.000 1.013 157 E CA -0.145 56.079 56.400 -0.295 0.000 0.927 157 E CB 0.150 29.658 29.700 -0.320 0.000 1.012 157 E HN 0.844 nan 8.360 nan 0.000 0.482 158 W N 1.002 122.247 121.300 -0.093 0.000 2.599 158 W HA 0.326 4.986 4.660 0.000 0.000 0.396 158 W C 0.701 177.325 176.519 0.176 0.000 0.944 158 W CA -0.606 56.773 57.345 0.057 0.000 2.042 158 W CB 0.964 30.467 29.460 0.072 0.000 1.184 158 W HN -0.088 nan 8.180 nan 0.000 0.604 159 G N 1.845 110.780 108.800 0.224 0.000 2.476 159 G HA2 0.435 4.396 3.960 0.001 0.000 0.286 159 G HA3 0.435 4.396 3.960 0.001 0.000 0.286 159 G C -2.168 172.827 174.900 0.158 0.000 1.177 159 G CA -1.107 44.148 45.100 0.259 0.000 0.870 159 G HN -0.283 nan 8.290 nan 0.000 0.528 160 P HA -0.004 nan 4.420 nan 0.000 0.265 160 P C 0.132 177.492 177.300 0.099 0.000 1.187 160 P CA -0.471 62.674 63.100 0.074 0.000 0.766 160 P CB 0.735 32.457 31.700 0.036 0.000 0.820 161 L N 3.057 124.340 121.223 0.099 0.000 2.559 161 L HA -0.051 4.290 4.340 0.001 0.000 0.282 161 L C 0.448 177.516 176.870 0.330 0.000 1.232 161 L CA 1.030 55.944 54.840 0.122 0.000 0.885 161 L CB -0.284 41.750 42.059 -0.042 0.000 1.131 161 L HN 0.292 nan 8.230 nan 0.000 0.498 162 Q N 4.250 124.223 119.800 0.288 0.000 2.241 162 Q HA 0.580 4.920 4.340 0.001 0.000 0.254 162 Q C -0.470 175.717 176.000 0.311 0.000 0.917 162 Q CA -0.441 55.536 55.803 0.291 0.000 0.919 162 Q CB 1.665 30.499 28.738 0.160 0.000 1.237 162 Q HN 0.845 nan 8.270 nan 0.000 0.434 163 A N 2.954 125.813 122.820 0.066 0.000 2.304 163 A HA 0.462 4.782 4.320 0.001 0.000 0.301 163 A C -0.057 177.453 177.584 -0.124 0.000 1.132 163 A CA -0.564 51.323 52.037 -0.250 0.000 0.819 163 A CB 0.556 19.045 19.000 -0.852 0.000 1.094 163 A HN 0.690 nan 8.150 nan 0.000 0.492 164 R N 0.172 120.580 120.500 -0.153 0.000 2.570 164 R HA 0.349 4.689 4.340 0.001 0.000 0.277 164 R C -0.872 175.450 176.300 0.037 0.000 1.039 164 R CA 0.142 56.209 56.100 -0.056 0.000 1.065 164 R CB 0.376 30.601 30.300 -0.125 0.000 0.964 164 R HN 0.436 nan 8.270 nan 0.000 0.428 165 V N 1.776 121.786 119.914 0.160 0.000 2.604 165 V HA 0.785 4.906 4.120 0.001 0.000 0.305 165 V C -0.260 175.976 176.094 0.238 0.000 1.043 165 V CA -0.777 61.643 62.300 0.200 0.000 0.888 165 V CB 1.690 33.567 31.823 0.091 0.000 0.995 165 V HN 0.947 nan 8.190 nan 0.000 0.429 166 A N 2.699 125.654 122.820 0.225 0.000 2.572 166 A HA 0.860 5.181 4.320 0.001 0.000 0.295 166 A C -0.606 177.020 177.584 0.070 0.000 1.072 166 A CA -0.564 51.488 52.037 0.025 0.000 0.691 166 A CB 2.210 21.029 19.000 -0.301 0.000 1.291 166 A HN 0.626 nan 8.150 nan 0.000 0.404 167 T N 1.401 115.972 114.554 0.030 0.000 2.809 167 T HA 0.487 4.837 4.350 0.001 0.000 0.284 167 T C -1.628 173.119 174.700 0.077 0.000 0.992 167 T CA 0.105 62.244 62.100 0.065 0.000 0.957 167 T CB 0.414 69.273 68.868 -0.016 0.000 0.942 167 T HN 0.483 nan 8.240 nan 0.000 0.439 168 Y N 3.604 123.942 120.300 0.064 0.000 2.402 168 Y HA 0.366 4.917 4.550 0.001 0.000 0.332 168 Y C 0.486 176.395 175.900 0.014 0.000 0.960 168 Y CA -0.828 57.282 58.100 0.017 0.000 1.228 168 Y CB 0.383 38.850 38.460 0.013 0.000 1.120 168 Y HN 0.711 nan 8.280 nan 0.000 0.491 169 K N 4.957 125.085 120.400 -0.453 0.000 3.490 169 K HA -0.262 4.058 4.320 0.001 0.000 0.273 169 K C 1.003 177.503 176.600 -0.166 0.000 0.916 169 K CA 1.089 57.174 56.287 -0.336 0.000 0.718 169 K CB -1.408 30.825 32.500 -0.445 0.000 1.477 169 K HN 1.216 nan 8.250 nan 0.000 0.452 170 G N -0.636 108.030 108.800 -0.224 0.000 2.268 170 G HA2 -0.322 3.638 3.960 0.001 0.000 0.240 170 G HA3 -0.322 3.638 3.960 0.001 0.000 0.240 170 G C 0.154 174.688 174.900 -0.610 0.000 1.010 170 G CA 0.190 44.987 45.100 -0.505 0.000 0.618 170 G HN 0.288 nan 8.290 nan 0.000 0.516 171 L N 1.803 122.913 121.223 -0.188 0.000 2.290 171 L HA 0.516 4.856 4.340 0.001 0.000 0.284 171 L C 0.437 177.270 176.870 -0.062 0.000 1.078 171 L CA -0.810 53.978 54.840 -0.087 0.000 0.815 171 L CB 1.653 43.753 42.059 0.068 0.000 1.162 171 L HN -0.010 nan 8.230 nan 0.000 0.435 172 V N 4.461 124.279 119.914 -0.159 0.000 2.348 172 V HA 0.299 4.419 4.120 0.001 0.000 0.270 172 V C -0.105 175.882 176.094 -0.178 0.000 1.037 172 V CA -0.246 62.005 62.300 -0.081 0.000 0.872 172 V CB 0.440 32.233 31.823 -0.051 0.000 1.002 172 V HN 0.363 nan 8.190 nan 0.000 0.464 173 F N 2.674 122.674 119.950 0.082 0.000 2.470 173 F HA 0.858 5.385 4.527 0.001 0.000 0.329 173 F C 0.477 176.429 175.800 0.252 0.000 1.072 173 F CA -0.448 57.654 58.000 0.171 0.000 0.989 173 F CB 1.928 41.041 39.000 0.189 0.000 1.193 173 F HN 0.559 nan 8.300 nan 0.000 0.481 174 A N 1.980 125.040 122.820 0.401 0.000 2.556 174 A HA 0.724 5.044 4.320 0.001 0.000 0.294 174 A C -1.623 175.794 177.584 -0.278 0.000 1.091 174 A CA -0.648 51.445 52.037 0.092 0.000 0.704 174 A CB 1.931 20.819 19.000 -0.185 0.000 1.300 174 A HN 0.653 nan 8.150 nan 0.000 0.406 175 N N 0.304 118.567 118.700 -0.728 0.000 2.478 175 N HA 0.192 4.932 4.740 0.001 0.000 0.291 175 N C -0.333 174.806 175.510 -0.618 0.000 1.090 175 N CA -0.531 51.951 53.050 -0.948 0.000 0.911 175 N CB 1.031 38.359 38.487 -1.931 0.000 1.546 175 N HN 0.703 nan 8.380 nan 0.000 0.500 176 W N 0.620 121.764 121.300 -0.260 0.000 2.402 176 W HA -0.000 4.660 4.660 0.001 0.000 0.286 176 W C 0.782 177.213 176.519 -0.147 0.000 1.221 176 W CA -0.033 57.220 57.345 -0.154 0.000 1.257 176 W CB 0.183 29.590 29.460 -0.088 0.000 1.120 176 W HN 0.455 nan 8.180 nan 0.000 0.551 177 D N 0.611 121.032 120.400 0.034 0.000 2.352 177 D HA 0.011 4.652 4.640 0.001 0.000 0.245 177 D C 1.432 177.695 176.300 -0.061 0.000 1.224 177 D CA 0.001 54.025 54.000 0.041 0.000 0.879 177 D CB 1.425 42.307 40.800 0.138 0.000 1.057 177 D HN 0.036 nan 8.370 nan 0.000 0.491 178 V N 2.451 122.361 119.914 -0.007 0.000 2.828 178 V HA -0.192 3.928 4.120 0.001 0.000 0.260 178 V C 1.286 177.353 176.094 -0.044 0.000 1.101 178 V CA 1.317 63.604 62.300 -0.022 0.000 1.123 178 V CB -0.363 31.465 31.823 0.009 0.000 0.704 178 V HN 0.456 nan 8.190 nan 0.000 0.493 179 Q N 0.673 120.449 119.800 -0.040 0.000 2.384 179 Q HA 0.461 4.802 4.340 0.001 0.000 0.207 179 Q C 1.244 177.005 176.000 -0.398 0.000 0.904 179 Q CA 0.733 56.499 55.803 -0.062 0.000 0.933 179 Q CB 0.333 29.164 28.738 0.154 0.000 1.077 179 Q HN 0.777 nan 8.270 nan 0.000 0.522 180 A N 3.690 126.146 122.820 -0.607 0.000 2.425 180 A HA 0.322 4.642 4.320 0.001 0.000 0.242 180 A C -2.034 175.175 177.584 -0.625 0.000 1.077 180 A CA -0.913 50.420 52.037 -1.174 0.000 0.781 180 A CB -0.435 18.103 19.000 -0.770 0.000 1.020 180 A HN -0.038 nan 8.150 nan 0.000 0.494 181 P HA 0.059 nan 4.420 nan 0.000 0.268 181 P C -0.309 177.055 177.300 0.107 0.000 1.205 181 P CA -0.185 62.798 63.100 -0.194 0.000 0.771 181 P CB 0.360 31.941 31.700 -0.199 0.000 0.858 182 D N 2.470 122.911 120.400 0.069 0.000 2.341 182 D HA -0.112 4.529 4.640 0.001 0.000 0.235 182 D C 1.204 177.400 176.300 -0.174 0.000 1.265 182 D CA -0.393 53.649 54.000 0.071 0.000 0.888 182 D CB 0.732 41.517 40.800 -0.024 0.000 1.192 182 D HN 0.124 nan 8.370 nan 0.000 0.462 183 L N 0.468 121.278 121.223 -0.689 0.000 2.017 183 L HA -0.212 4.129 4.340 0.001 0.000 0.208 183 L C 2.371 178.974 176.870 -0.444 0.000 1.073 183 L CA 1.727 55.918 54.840 -1.081 0.000 0.745 183 L CB -0.671 40.593 42.059 -1.324 0.000 0.894 183 L HN 0.389 nan 8.230 nan 0.000 0.432 184 E N -0.877 119.164 120.200 -0.265 0.000 2.085 184 E HA -0.198 4.153 4.350 0.001 0.000 0.194 184 E C 2.041 178.598 176.600 -0.071 0.000 0.994 184 E CA 1.887 58.211 56.400 -0.127 0.000 0.801 184 E CB -0.566 29.102 29.700 -0.053 0.000 0.743 184 E HN 0.565 nan 8.360 nan 0.000 0.453 185 T N 0.693 115.211 114.554 -0.060 0.000 2.821 185 T HA -0.164 4.186 4.350 0.001 0.000 0.267 185 T C 1.707 176.418 174.700 0.017 0.000 1.046 185 T CA 1.145 63.219 62.100 -0.044 0.000 1.139 185 T CB -0.425 68.393 68.868 -0.083 0.000 0.871 185 T HN 0.251 nan 8.240 nan 0.000 0.454 186 Y N 1.638 121.907 120.300 -0.052 0.000 2.200 186 Y HA -0.017 4.533 4.550 0.001 0.000 0.290 186 Y C 1.909 178.022 175.900 0.355 0.000 1.137 186 Y CA 1.105 59.330 58.100 0.208 0.000 1.163 186 Y CB -0.332 38.258 38.460 0.216 0.000 0.988 186 Y HN 0.120 nan 8.280 nan 0.000 0.518 187 L N -0.725 120.593 121.223 0.159 0.000 2.044 187 L HA 0.089 4.430 4.340 0.001 0.000 0.205 187 L C 2.054 178.984 176.870 0.101 0.000 1.075 187 L CA 0.644 55.455 54.840 -0.049 0.000 0.747 187 L CB -1.386 40.485 42.059 -0.314 0.000 0.903 187 L HN 0.460 nan 8.230 nan 0.000 0.435 188 G N 1.605 110.454 108.800 0.083 0.000 2.596 188 G HA2 -0.428 3.532 3.960 0.001 0.000 0.295 188 G HA3 -0.428 3.532 3.960 0.001 0.000 0.295 188 G C 0.413 175.405 174.900 0.152 0.000 1.240 188 G CA 0.504 45.682 45.100 0.130 0.000 0.985 188 G HN 0.561 nan 8.290 nan 0.000 0.555 189 D N 1.327 121.872 120.400 0.242 0.000 2.390 189 D HA 0.357 4.998 4.640 0.001 0.000 0.235 189 D C 1.993 178.483 176.300 0.317 0.000 1.040 189 D CA 1.626 55.783 54.000 0.261 0.000 0.923 189 D CB -0.580 40.413 40.800 0.322 0.000 0.886 189 D HN 1.021 nan 8.370 nan 0.000 0.532 190 A N 0.502 123.534 122.820 0.353 0.000 2.067 190 A HA -0.012 4.308 4.320 0.001 0.000 0.217 190 A C 2.240 179.884 177.584 0.099 0.000 1.156 190 A CA 0.257 52.502 52.037 0.347 0.000 0.683 190 A CB -0.359 18.836 19.000 0.325 0.000 0.808 190 A HN 0.136 nan 8.150 nan 0.000 0.455 191 R N -0.053 120.437 120.500 -0.018 0.000 2.091 191 R HA -0.130 4.210 4.340 0.001 0.000 0.238 191 R C -0.785 175.502 176.300 -0.021 0.000 1.136 191 R CA 1.863 57.911 56.100 -0.087 0.000 0.959 191 R CB -1.456 28.805 30.300 -0.066 0.000 0.856 191 R HN 0.382 nan 8.270 nan 0.000 0.437 192 P HA -0.173 nan 4.420 nan 0.000 0.216 192 P C 0.602 177.637 177.300 -0.441 0.000 1.150 192 P CA 1.444 64.329 63.100 -0.358 0.000 0.837 192 P CB -0.055 31.267 31.700 -0.630 0.000 0.786 193 Y N -1.670 118.524 120.300 -0.176 0.000 2.337 193 Y HA -0.022 4.528 4.550 0.001 0.000 0.293 193 Y C 2.470 178.419 175.900 0.080 0.000 1.123 193 Y CA 0.740 58.755 58.100 -0.140 0.000 1.201 193 Y CB -0.961 37.366 38.460 -0.221 0.000 1.011 193 Y HN -0.141 nan 8.280 nan 0.000 0.545 194 M N -0.307 119.455 119.600 0.270 0.000 2.159 194 M HA -0.200 4.280 4.480 0.001 0.000 0.263 194 M C 1.078 177.516 176.300 0.231 0.000 1.063 194 M CA 1.532 57.034 55.300 0.337 0.000 1.110 194 M CB -0.286 32.469 32.600 0.259 0.000 1.374 194 M HN 0.109 nan 8.290 nan 0.000 0.411 195 D N 0.220 120.715 120.400 0.158 0.000 2.264 195 D HA -0.074 4.566 4.640 0.001 0.000 0.208 195 D C 2.069 178.391 176.300 0.036 0.000 0.966 195 D CA 0.874 54.937 54.000 0.104 0.000 0.864 195 D CB -0.232 40.609 40.800 0.069 0.000 0.933 195 D HN 0.158 nan 8.370 nan 0.000 0.499 196 V N 0.742 120.676 119.914 0.034 0.000 2.392 196 V HA -0.245 3.876 4.120 0.001 0.000 0.249 196 V C 2.300 178.486 176.094 0.154 0.000 1.059 196 V CA 1.585 63.904 62.300 0.030 0.000 1.051 196 V CB -0.405 31.465 31.823 0.078 0.000 0.658 196 V HN 0.255 nan 8.190 nan 0.000 0.455 197 M N -1.030 118.717 119.600 0.245 0.000 2.429 197 M HA 0.101 4.581 4.480 0.001 0.000 0.265 197 M C 1.854 178.231 176.300 0.129 0.000 1.120 197 M CA 1.550 57.015 55.300 0.275 0.000 1.173 197 M CB 0.183 32.912 32.600 0.215 0.000 1.343 197 M HN 0.208 nan 8.290 nan 0.000 0.464 198 L N -0.582 120.689 121.223 0.080 0.000 2.446 198 L HA 0.056 4.397 4.340 0.001 0.000 0.219 198 L C 0.515 177.396 176.870 0.017 0.000 1.116 198 L CA 0.408 55.275 54.840 0.045 0.000 0.844 198 L CB -0.040 42.057 42.059 0.063 0.000 0.970 198 L HN 0.246 nan 8.230 nan 0.000 0.457 199 D N -0.603 119.805 120.400 0.013 0.000 2.623 199 D HA 0.095 4.735 4.640 0.001 0.000 0.252 199 D C 1.492 177.773 176.300 -0.031 0.000 1.294 199 D CA 0.004 53.994 54.000 -0.017 0.000 0.824 199 D CB 0.397 41.194 40.800 -0.005 0.000 1.070 199 D HN -0.024 nan 8.370 nan 0.000 0.487 200 R N -0.693 119.787 120.500 -0.033 0.000 2.240 200 R HA 0.143 4.483 4.340 0.001 0.000 0.203 200 R C 0.396 176.664 176.300 -0.052 0.000 1.011 200 R CA 0.730 56.789 56.100 -0.069 0.000 1.007 200 R CB 0.286 30.535 30.300 -0.085 0.000 0.911 200 R HN 0.185 nan 8.270 nan 0.000 0.468 201 T N -2.934 111.605 114.554 -0.024 0.000 2.900 201 T HA 0.251 4.601 4.350 0.001 0.000 0.303 201 T C -2.389 172.300 174.700 -0.018 0.000 1.142 201 T CA -1.783 60.307 62.100 -0.016 0.000 1.007 201 T CB 2.541 71.416 68.868 0.011 0.000 1.156 201 T HN -0.263 nan 8.240 nan 0.000 0.490 202 P HA 0.006 nan 4.420 nan 0.000 0.222 202 P C 1.362 178.651 177.300 -0.019 0.000 1.147 202 P CA 0.794 63.880 63.100 -0.024 0.000 0.790 202 P CB -0.251 31.436 31.700 -0.022 0.000 0.780 203 A N -0.373 122.442 122.820 -0.008 0.000 2.167 203 A HA 0.382 4.703 4.320 0.001 0.000 0.214 203 A C 1.299 178.884 177.584 0.001 0.000 1.151 203 A CA 0.933 52.969 52.037 -0.002 0.000 0.735 203 A CB -1.236 17.768 19.000 0.007 0.000 0.802 203 A HN 0.396 nan 8.150 nan 0.000 0.467 204 G N -1.182 107.617 108.800 -0.001 0.000 2.750 204 G HA2 -0.016 3.944 3.960 0.001 0.000 0.228 204 G HA3 -0.016 3.944 3.960 0.001 0.000 0.228 204 G C 0.145 175.062 174.900 0.029 0.000 1.367 204 G CA 0.067 45.172 45.100 0.009 0.000 0.871 204 G HN 1.451 nan 8.290 nan 0.000 0.560 205 T N -3.070 111.523 114.554 0.065 0.000 2.897 205 T HA 0.766 5.117 4.350 0.001 0.000 0.278 205 T C -0.117 174.568 174.700 -0.024 0.000 0.981 205 T CA -0.115 62.002 62.100 0.028 0.000 0.973 205 T CB 2.136 71.032 68.868 0.047 0.000 1.092 205 T HN 1.980 nan 8.240 nan 0.000 0.543 206 V N -0.080 119.704 119.914 -0.216 0.000 2.888 206 V HA 0.700 4.820 4.120 0.001 0.000 0.309 206 V C -0.493 175.315 176.094 -0.476 0.000 1.114 206 V CA -0.951 61.124 62.300 -0.375 0.000 0.940 206 V CB 1.801 33.528 31.823 -0.161 0.000 1.021 206 V HN 1.430 nan 8.190 nan 0.000 0.426 207 A N 6.250 128.692 122.820 -0.630 0.000 2.409 207 A HA 0.629 4.949 4.320 0.001 0.000 0.262 207 A C 0.033 177.526 177.584 -0.153 0.000 1.113 207 A CA -0.234 51.606 52.037 -0.328 0.000 0.790 207 A CB -0.041 18.666 19.000 -0.488 0.000 1.046 207 A HN 0.806 nan 8.150 nan 0.000 0.496 208 I N 2.097 122.648 120.570 -0.032 0.000 2.815 208 I HA 0.073 4.244 4.170 0.001 0.000 0.291 208 I C 1.522 177.664 176.117 0.041 0.000 1.209 208 I CA 0.380 61.686 61.300 0.011 0.000 1.431 208 I CB 0.387 38.419 38.000 0.053 0.000 1.351 208 I HN 0.763 nan 8.210 nan 0.000 0.585 209 G N 3.824 112.639 108.800 0.025 0.000 2.491 209 G HA2 0.441 4.402 3.960 0.001 0.000 0.238 209 G HA3 0.441 4.402 3.960 0.001 0.000 0.238 209 G C 0.207 175.146 174.900 0.064 0.000 1.277 209 G CA 0.362 45.485 45.100 0.038 0.000 0.851 209 G HN 1.196 nan 8.290 nan 0.000 0.573 210 G N 0.118 108.955 108.800 0.061 0.000 3.067 210 G HA2 0.220 4.180 3.960 0.001 0.000 0.686 210 G HA3 0.220 4.180 3.960 0.001 0.000 0.686 210 G C -0.600 174.349 174.900 0.082 0.000 1.119 210 G CA -0.066 45.064 45.100 0.051 0.000 0.790 210 G HN 1.173 nan 8.290 nan 0.000 0.605 211 M N 2.329 121.937 119.600 0.013 0.000 2.093 211 M HA 0.472 4.953 4.480 0.001 0.000 0.297 211 M C 0.144 176.440 176.300 -0.006 0.000 0.938 211 M CA -0.694 54.623 55.300 0.028 0.000 0.920 211 M CB 1.156 33.688 32.600 -0.114 0.000 1.517 211 M HN 0.660 nan 8.290 nan 0.000 0.427 212 Q N 3.713 123.587 119.800 0.123 0.000 2.352 212 Q HA 0.338 4.678 4.340 0.001 0.000 0.260 212 Q C -1.124 174.962 176.000 0.143 0.000 0.976 212 Q CA 0.368 56.289 55.803 0.197 0.000 0.881 212 Q CB 1.153 30.140 28.738 0.414 0.000 1.235 212 Q HN 0.511 nan 8.270 nan 0.000 0.419 213 K N 2.310 122.788 120.400 0.131 0.000 2.482 213 K HA 0.553 4.873 4.320 0.001 0.000 0.251 213 K C -1.519 175.279 176.600 0.331 0.000 0.936 213 K CA -0.605 55.666 56.287 -0.027 0.000 0.791 213 K CB 1.501 33.717 32.500 -0.473 0.000 1.213 213 K HN 0.625 nan 8.250 nan 0.000 0.428 214 W N -0.133 121.238 121.300 0.118 0.000 2.988 214 W HA 0.686 5.346 4.660 0.000 0.000 0.355 214 W C -1.920 174.728 176.519 0.214 0.000 1.233 214 W CA -1.037 56.395 57.345 0.146 0.000 1.176 214 W CB 0.532 30.071 29.460 0.132 0.000 1.477 214 W HN 0.117 nan 8.180 nan 0.000 0.582 215 V N 2.771 122.898 119.914 0.353 0.000 2.531 215 V HA 0.504 4.625 4.120 0.001 0.000 0.301 215 V C -0.365 175.901 176.094 0.287 0.000 1.034 215 V CA -0.927 61.514 62.300 0.234 0.000 0.865 215 V CB 1.308 33.246 31.823 0.192 0.000 0.995 215 V HN 0.523 nan 8.190 nan 0.000 0.424 216 I N 6.343 127.064 120.570 0.252 0.000 2.436 216 I HA 0.392 4.562 4.170 0.001 0.000 0.289 216 I C -2.246 173.995 176.117 0.206 0.000 1.010 216 I CA -2.128 59.340 61.300 0.281 0.000 1.098 216 I CB 2.781 41.016 38.000 0.392 0.000 1.266 216 I HN 0.406 nan 8.210 nan 0.000 0.434 217 P HA 0.025 nan 4.420 nan 0.000 0.235 217 P C -0.513 176.867 177.300 0.134 0.000 1.720 217 P CA 0.048 63.223 63.100 0.125 0.000 1.003 217 P CB -0.595 31.164 31.700 0.099 0.000 1.968 218 C N -0.607 118.784 119.300 0.153 0.000 3.291 218 C HA 0.492 4.953 4.460 0.001 0.000 0.316 218 C C -0.110 174.958 174.990 0.130 0.000 1.391 218 C CA -1.294 57.823 59.018 0.165 0.000 1.394 218 C CB 1.209 29.077 27.740 0.214 0.000 1.744 218 C HN 0.290 nan 8.230 nan 0.000 0.461 219 N N 1.500 120.288 118.700 0.146 0.000 2.492 219 N HA 0.056 4.797 4.740 0.001 0.000 0.260 219 N C 1.230 176.644 175.510 -0.159 0.000 1.215 219 N CA 0.286 53.314 53.050 -0.037 0.000 0.923 219 N CB 0.672 39.016 38.487 -0.239 0.000 1.092 219 N HN 1.002 nan 8.380 nan 0.000 0.448 220 W N 4.853 126.082 121.300 -0.118 0.000 2.392 220 W HA -0.100 4.561 4.660 0.001 0.000 0.279 220 W C 0.803 177.105 176.519 -0.361 0.000 1.225 220 W CA 0.352 57.575 57.345 -0.205 0.000 1.233 220 W CB -0.510 28.968 29.460 0.030 0.000 1.122 220 W HN 0.520 nan 8.180 nan 0.000 0.561 221 K N 0.389 120.158 120.400 -1.051 0.000 2.148 221 K HA -0.102 4.218 4.320 0.001 0.000 0.204 221 K C 1.944 178.169 176.600 -0.624 0.000 1.050 221 K CA 1.649 57.341 56.287 -0.991 0.000 0.942 221 K CB -0.731 31.083 32.500 -1.143 0.000 0.724 221 K HN 0.119 nan 8.250 nan 0.000 0.446 222 F N 1.298 120.906 119.950 -0.570 0.000 2.126 222 F HA -0.259 4.268 4.527 0.001 0.000 0.299 222 F C 2.647 177.813 175.800 -1.057 0.000 1.096 222 F CA 0.889 58.424 58.000 -0.776 0.000 1.255 222 F CB -0.372 38.014 39.000 -1.024 0.000 0.997 222 F HN 0.059 nan 8.300 nan 0.000 0.479 223 A N 0.326 122.419 122.820 -1.212 0.000 1.845 223 A HA -0.114 4.206 4.320 0.001 0.000 0.215 223 A C 2.386 179.460 177.584 -0.850 0.000 1.195 223 A CA 1.825 52.908 52.037 -1.589 0.000 0.616 223 A CB -1.394 16.169 19.000 -2.395 0.000 0.832 223 A HN 0.313 nan 8.150 nan 0.000 0.443 224 A N -0.598 121.816 122.820 -0.677 0.000 1.908 224 A HA -0.220 4.100 4.320 0.001 0.000 0.218 224 A C 2.082 179.647 177.584 -0.032 0.000 1.181 224 A CA 1.909 53.878 52.037 -0.114 0.000 0.627 224 A CB -0.608 18.447 19.000 0.091 0.000 0.818 224 A HN 0.673 nan 8.150 nan 0.000 0.445 225 E N -0.583 119.511 120.200 -0.177 0.000 2.077 225 E HA -0.277 4.073 4.350 0.001 0.000 0.193 225 E C 2.237 178.835 176.600 -0.004 0.000 0.989 225 E CA 1.450 57.779 56.400 -0.119 0.000 0.800 225 E CB -0.211 29.429 29.700 -0.099 0.000 0.746 225 E HN 0.764 nan 8.360 nan 0.000 0.452 226 Q N -0.614 119.195 119.800 0.016 0.000 2.061 226 Q HA -0.180 4.160 4.340 0.001 0.000 0.204 226 Q C 1.952 177.952 176.000 -0.000 0.000 0.984 226 Q CA 1.581 57.410 55.803 0.043 0.000 0.846 226 Q CB -0.117 28.722 28.738 0.168 0.000 0.902 226 Q HN 0.282 nan 8.270 nan 0.000 0.421 227 F N -0.655 119.304 119.950 0.016 0.000 2.407 227 F HA -0.124 4.403 4.527 0.001 0.000 0.299 227 F C 2.500 178.384 175.800 0.139 0.000 1.097 227 F CA 0.565 58.619 58.000 0.090 0.000 1.422 227 F CB -0.577 38.578 39.000 0.258 0.000 1.067 227 F HN 0.298 nan 8.300 nan 0.000 0.539 228 C N -1.746 117.698 119.300 0.240 0.000 2.457 228 C HA 0.000 4.461 4.460 0.001 0.000 0.278 228 C C 2.613 177.738 174.990 0.224 0.000 1.309 228 C CA 1.632 60.776 59.018 0.210 0.000 1.735 228 C CB -0.765 27.040 27.740 0.109 0.000 1.992 228 C HN 0.426 nan 8.230 nan 0.000 0.493 229 S N -1.821 113.925 115.700 0.077 0.000 2.615 229 S HA 0.154 4.625 4.470 0.001 0.000 0.277 229 S C -0.461 174.137 174.600 -0.003 0.000 1.068 229 S CA -0.014 58.240 58.200 0.090 0.000 1.315 229 S CB -0.214 63.013 63.200 0.045 0.000 1.193 229 S HN 0.627 nan 8.310 nan 0.000 0.656 230 D N 1.749 122.015 120.400 -0.224 0.000 2.485 230 D HA 0.326 4.966 4.640 0.001 0.000 0.256 230 D C 0.517 176.848 176.300 0.052 0.000 1.141 230 D CA -0.293 53.705 54.000 -0.003 0.000 0.942 230 D CB 0.893 41.714 40.800 0.035 0.000 1.003 230 D HN 0.237 nan 8.370 nan 0.000 0.507 231 M N 2.749 122.432 119.600 0.137 0.000 2.388 231 M HA 0.072 4.553 4.480 0.001 0.000 0.265 231 M C 1.341 177.850 176.300 0.349 0.000 1.088 231 M CA 0.828 56.253 55.300 0.209 0.000 1.134 231 M CB -0.329 32.332 32.600 0.101 0.000 1.384 231 M HN 0.450 nan 8.290 nan 0.000 0.447 232 Y N 0.538 120.973 120.300 0.225 0.000 2.132 232 Y HA -0.435 4.115 4.550 0.001 0.000 0.280 232 Y C 2.605 178.445 175.900 -0.101 0.000 1.193 232 Y CA 2.234 60.281 58.100 -0.089 0.000 1.157 232 Y CB -0.296 38.153 38.460 -0.018 0.000 0.966 232 Y HN 0.569 nan 8.280 nan 0.000 0.511 233 H N -1.206 117.833 119.070 -0.052 0.000 2.423 233 H HA -0.013 4.543 4.556 0.001 0.000 0.297 233 H C 2.010 177.294 175.328 -0.073 0.000 1.075 233 H CA 1.219 57.174 56.048 -0.154 0.000 1.342 233 H CB -0.669 29.052 29.762 -0.070 0.000 1.395 233 H HN 0.417 nan 8.280 nan 0.000 0.530 234 A N 1.146 123.553 122.820 -0.689 0.000 1.970 234 A HA 0.135 4.456 4.320 0.001 0.000 0.216 234 A C 2.652 180.241 177.584 0.008 0.000 1.170 234 A CA 0.822 52.717 52.037 -0.237 0.000 0.645 234 A CB -0.860 18.076 19.000 -0.105 0.000 0.816 234 A HN 0.561 nan 8.150 nan 0.000 0.447 235 G N -0.989 107.833 108.800 0.036 0.000 2.920 235 G HA2 0.208 4.168 3.960 0.001 0.000 0.208 235 G HA3 0.208 4.168 3.960 0.001 0.000 0.208 235 G C 1.099 175.909 174.900 -0.151 0.000 1.159 235 G CA 1.615 46.761 45.100 0.077 0.000 0.784 235 G HN 0.642 nan 8.290 nan 0.000 0.535 236 T N -2.978 111.426 114.554 -0.250 0.000 2.995 236 T HA 0.142 4.493 4.350 0.001 0.000 0.170 236 T C 2.096 176.672 174.700 -0.206 0.000 0.844 236 T CA 1.427 63.361 62.100 -0.276 0.000 1.137 236 T CB 0.153 68.737 68.868 -0.473 0.000 2.193 236 T HN 0.057 nan 8.240 nan 0.000 0.384 237 T N -1.055 113.358 114.554 -0.236 0.000 3.018 237 T HA 0.165 4.516 4.350 0.001 0.000 0.246 237 T C 2.059 176.626 174.700 -0.222 0.000 1.026 237 T CA 0.906 62.888 62.100 -0.197 0.000 1.081 237 T CB -0.936 67.822 68.868 -0.184 0.000 0.970 237 T HN 0.393 nan 8.240 nan 0.000 0.475 238 T N 1.568 115.955 114.554 -0.280 0.000 2.759 238 T HA -0.099 4.251 4.350 0.001 0.000 0.269 238 T C 1.002 175.372 174.700 -0.551 0.000 1.042 238 T CA 1.242 63.092 62.100 -0.416 0.000 1.140 238 T CB -0.317 68.290 68.868 -0.435 0.000 0.864 238 T HN 0.507 nan 8.240 nan 0.000 0.455 239 H N 0.165 119.092 119.070 -0.239 0.000 2.469 239 H HA 0.390 4.947 4.556 0.001 0.000 0.286 239 H C 1.512 176.631 175.328 -0.350 0.000 1.106 239 H CA -0.287 55.512 56.048 -0.415 0.000 1.055 239 H CB -0.143 29.279 29.762 -0.567 0.000 1.618 239 H HN 0.285 nan 8.280 nan 0.000 0.559 240 L N 0.518 121.650 121.223 -0.151 0.000 2.042 240 L HA -0.195 4.145 4.340 0.001 0.000 0.210 240 L C 2.476 179.273 176.870 -0.121 0.000 1.076 240 L CA 1.875 56.646 54.840 -0.114 0.000 0.749 240 L CB -0.289 41.707 42.059 -0.104 0.000 0.893 240 L HN 0.270 nan 8.230 nan 0.000 0.432 241 S N -0.678 114.933 115.700 -0.149 0.000 2.446 241 S HA -0.014 4.457 4.470 0.001 0.000 0.225 241 S C 2.025 176.532 174.600 -0.154 0.000 1.016 241 S CA 0.538 58.661 58.200 -0.128 0.000 0.943 241 S CB -0.431 62.699 63.200 -0.116 0.000 0.786 241 S HN 0.379 nan 8.310 nan 0.000 0.508 242 G N 1.996 110.622 108.800 -0.290 0.000 2.408 242 G HA2 0.013 3.973 3.960 0.001 0.000 0.217 242 G HA3 0.013 3.973 3.960 0.001 0.000 0.217 242 G C 1.374 176.199 174.900 -0.126 0.000 1.150 242 G CA 0.790 45.656 45.100 -0.390 0.000 0.776 242 G HN 0.543 nan 8.290 nan 0.000 0.542 243 I N 0.089 120.575 120.570 -0.138 0.000 2.226 243 I HA -0.126 4.044 4.170 0.001 0.000 0.245 243 I C 2.553 178.682 176.117 0.020 0.000 1.100 243 I CA 0.524 61.853 61.300 0.047 0.000 1.374 243 I CB -0.191 37.829 38.000 0.033 0.000 1.057 243 I HN 0.154 nan 8.210 nan 0.000 0.413 244 L N 1.266 122.474 121.223 -0.025 0.000 2.042 244 L HA -0.190 4.150 4.340 0.001 0.000 0.210 244 L C 2.470 179.334 176.870 -0.009 0.000 1.076 244 L CA 2.178 57.005 54.840 -0.021 0.000 0.749 244 L CB -0.744 41.291 42.059 -0.040 0.000 0.893 244 L HN 0.211 nan 8.230 nan 0.000 0.432 245 A N -1.218 121.596 122.820 -0.009 0.000 2.121 245 A HA 0.062 4.382 4.320 0.001 0.000 0.218 245 A C 2.177 179.777 177.584 0.026 0.000 1.154 245 A CA 1.263 53.302 52.037 0.003 0.000 0.679 245 A CB -1.057 17.942 19.000 -0.001 0.000 0.795 245 A HN 0.546 nan 8.150 nan 0.000 0.458 246 G N -0.138 108.689 108.800 0.045 0.000 2.608 246 G HA2 0.302 4.262 3.960 0.001 0.000 0.210 246 G HA3 0.302 4.262 3.960 0.001 0.000 0.210 246 G C 0.795 175.713 174.900 0.031 0.000 1.139 246 G CA 0.378 45.510 45.100 0.053 0.000 0.812 246 G HN 0.648 nan 8.290 nan 0.000 0.529 247 I N -0.188 120.396 120.570 0.023 0.000 2.779 247 I HA 0.360 4.530 4.170 0.001 0.000 0.285 247 I C -2.092 174.031 176.117 0.010 0.000 1.134 247 I CA -2.067 59.240 61.300 0.013 0.000 1.398 247 I CB 0.194 38.199 38.000 0.009 0.000 1.404 247 I HN -0.186 nan 8.210 nan 0.000 0.587 248 P HA -0.049 nan 4.420 nan 0.000 0.262 248 P C -2.086 175.216 177.300 0.003 0.000 1.151 248 P CA -0.525 62.578 63.100 0.006 0.000 0.757 248 P CB -0.328 31.375 31.700 0.005 0.000 0.754 249 P HA -0.189 nan 4.420 nan 0.000 0.217 249 P C 0.989 178.288 177.300 -0.002 0.000 1.148 249 P CA 1.550 64.650 63.100 -0.001 0.000 0.828 249 P CB 0.025 31.724 31.700 -0.002 0.000 0.783 250 E N -1.805 118.394 120.200 -0.001 0.000 2.347 250 E HA 0.010 4.360 4.350 0.001 0.000 0.196 250 E C 1.041 177.640 176.600 -0.002 0.000 1.008 250 E CA 0.368 56.767 56.400 -0.001 0.000 0.852 250 E CB -0.326 29.374 29.700 -0.000 0.000 0.783 250 E HN 0.292 nan 8.360 nan 0.000 0.505 251 M N 1.659 121.258 119.600 -0.002 0.000 2.367 251 M HA 0.131 4.611 4.480 0.001 0.000 0.339 251 M C -1.037 175.260 176.300 -0.005 0.000 1.177 251 M CA -0.671 54.628 55.300 -0.002 0.000 1.068 251 M CB 1.079 33.678 32.600 -0.000 0.000 1.602 251 M HN -0.049 nan 8.290 nan 0.000 0.457 252 D N 3.444 123.840 120.400 -0.006 0.000 2.392 252 D HA 0.211 4.852 4.640 0.001 0.000 0.246 252 D C 0.656 176.949 176.300 -0.010 0.000 1.013 252 D CA -0.593 53.401 54.000 -0.010 0.000 0.993 252 D CB 1.085 41.878 40.800 -0.011 0.000 1.219 252 D HN 0.729 nan 8.370 nan 0.000 0.538 253 L N 0.527 121.741 121.223 -0.015 0.000 2.051 253 L HA -0.242 4.098 4.340 0.001 0.000 0.214 253 L C 2.305 179.167 176.870 -0.014 0.000 1.076 253 L CA 2.032 56.862 54.840 -0.016 0.000 0.758 253 L CB -0.512 41.532 42.059 -0.025 0.000 0.890 253 L HN 0.551 nan 8.230 nan 0.000 0.433 254 S N -1.622 114.070 115.700 -0.013 0.000 2.653 254 S HA -0.131 4.339 4.470 0.001 0.000 0.233 254 S C 1.315 175.911 174.600 -0.006 0.000 0.970 254 S CA 0.557 58.751 58.200 -0.010 0.000 0.947 254 S CB -0.039 63.155 63.200 -0.010 0.000 0.771 254 S HN 0.542 nan 8.310 nan 0.000 0.538 255 Q N -0.073 119.723 119.800 -0.006 0.000 2.164 255 Q HA 0.476 4.816 4.340 0.001 0.000 0.226 255 Q C 0.367 176.366 176.000 -0.003 0.000 0.813 255 Q CA 0.028 55.829 55.803 -0.003 0.000 0.978 255 Q CB 1.055 29.792 28.738 -0.002 0.000 1.149 255 Q HN 0.638 nan 8.270 nan 0.000 0.489 256 A N 0.870 123.687 122.820 -0.004 0.000 2.388 256 A HA 0.312 4.632 4.320 0.001 0.000 0.257 256 A C -0.275 177.304 177.584 -0.007 0.000 1.095 256 A CA -0.126 51.909 52.037 -0.004 0.000 0.791 256 A CB 0.536 19.535 19.000 -0.002 0.000 1.029 256 A HN 0.048 nan 8.150 nan 0.000 0.489 257 Q N 1.766 121.559 119.800 -0.012 0.000 2.569 257 Q HA 0.431 4.772 4.340 0.001 0.000 0.226 257 Q C -0.903 175.069 176.000 -0.046 0.000 1.136 257 Q CA 0.220 56.010 55.803 -0.022 0.000 0.947 257 Q CB 0.046 28.772 28.738 -0.021 0.000 1.218 257 Q HN 0.617 nan 8.270 nan 0.000 0.547 258 I N 5.413 125.961 120.570 -0.037 0.000 2.363 258 I HA 0.224 4.394 4.170 0.001 0.000 0.292 258 I C -1.734 174.325 176.117 -0.098 0.000 1.075 258 I CA -1.888 59.379 61.300 -0.055 0.000 1.333 258 I CB 0.526 38.526 38.000 -0.001 0.000 1.415 258 I HN 0.367 nan 8.210 nan 0.000 0.502 259 P HA 0.028 nan 4.420 nan 0.000 0.269 259 P C 0.637 177.883 177.300 -0.090 0.000 1.217 259 P CA 0.092 62.961 63.100 -0.384 0.000 0.783 259 P CB 0.543 31.570 31.700 -1.121 0.000 0.898 260 T N -3.507 111.072 114.554 0.042 0.000 3.041 260 T HA 0.259 4.610 4.350 0.001 0.000 0.276 260 T C 0.307 175.131 174.700 0.207 0.000 0.948 260 T CA -0.195 62.040 62.100 0.226 0.000 0.885 260 T CB 0.074 69.089 68.868 0.245 0.000 1.175 260 T HN 0.108 nan 8.240 nan 0.000 0.529 261 K N 0.970 121.464 120.400 0.156 0.000 2.185 261 K HA 0.711 5.031 4.320 0.001 0.000 0.269 261 K C 0.074 176.756 176.600 0.137 0.000 0.987 261 K CA 0.006 56.404 56.287 0.185 0.000 0.865 261 K CB 1.555 34.155 32.500 0.167 0.000 1.090 261 K HN 0.465 nan 8.250 nan 0.000 0.450 262 G N 1.666 110.472 108.800 0.009 0.000 2.327 262 G HA2 0.108 4.068 3.960 0.001 0.000 0.291 262 G HA3 0.108 4.068 3.960 0.001 0.000 0.291 262 G C -1.805 172.792 174.900 -0.505 0.000 1.290 262 G CA -0.834 44.106 45.100 -0.267 0.000 0.857 262 G HN 0.523 nan 8.290 nan 0.000 0.520 263 N N -0.371 117.648 118.700 -1.136 0.000 2.455 263 N HA 0.538 5.278 4.740 0.001 0.000 0.278 263 N C -1.321 173.267 175.510 -1.538 0.000 1.291 263 N CA -0.575 51.776 53.050 -1.165 0.000 0.780 263 N CB 2.638 40.517 38.487 -1.013 0.000 1.520 263 N HN 0.723 nan 8.380 nan 0.000 0.486 264 Q N 1.052 120.325 119.800 -0.879 0.000 2.356 264 Q HA 0.434 4.775 4.340 0.001 0.000 0.270 264 Q C -1.784 174.056 176.000 -0.268 0.000 1.058 264 Q CA -0.641 54.805 55.803 -0.595 0.000 0.802 264 Q CB 1.754 30.293 28.738 -0.333 0.000 1.303 264 Q HN 0.520 nan 8.270 nan 0.000 0.444 265 F N 3.277 123.046 119.950 -0.302 0.000 2.450 265 F HA 0.592 5.119 4.527 0.001 0.000 0.332 265 F C -1.060 174.675 175.800 -0.109 0.000 1.093 265 F CA -0.778 57.118 58.000 -0.174 0.000 1.003 265 F CB 1.315 40.074 39.000 -0.403 0.000 1.151 265 F HN 0.584 nan 8.300 nan 0.000 0.474 266 R N 4.955 124.950 120.500 -0.842 0.000 2.480 266 R HA 0.752 5.093 4.340 0.001 0.000 0.306 266 R C -1.138 174.413 176.300 -1.249 0.000 0.958 266 R CA -0.839 54.759 56.100 -0.838 0.000 0.861 266 R CB 1.414 31.487 30.300 -0.378 0.000 1.171 266 R HN 0.921 nan 8.270 nan 0.000 0.445 267 A N 3.159 125.386 122.820 -0.988 0.000 2.498 267 A HA 0.333 4.654 4.320 0.001 0.000 0.239 267 A C 1.287 178.761 177.584 -0.183 0.000 1.068 267 A CA 0.501 52.269 52.037 -0.448 0.000 0.766 267 A CB 0.494 19.470 19.000 -0.039 0.000 1.003 267 A HN 1.044 nan 8.150 nan 0.000 0.497 268 A N 1.787 124.640 122.820 0.055 0.000 1.917 268 A HA -0.019 4.302 4.320 0.001 0.000 0.219 268 A C 0.696 178.366 177.584 0.143 0.000 1.182 268 A CA 1.709 53.812 52.037 0.110 0.000 0.633 268 A CB -0.312 18.799 19.000 0.185 0.000 0.819 268 A HN 1.200 nan 8.150 nan 0.000 0.448 269 W N -2.855 118.396 121.300 -0.081 0.000 3.022 269 W HA 0.462 5.122 4.660 0.000 0.000 0.335 269 W C 0.481 176.729 176.519 -0.451 0.000 1.133 269 W CA 0.159 57.398 57.345 -0.177 0.000 1.219 269 W CB 1.482 30.894 29.460 -0.081 0.000 1.409 269 W HN 0.813 nan 8.180 nan 0.000 0.507 270 G N 2.178 109.947 108.800 -1.718 0.000 2.184 270 G HA2 0.189 4.149 3.960 0.001 0.000 0.206 270 G HA3 0.189 4.149 3.960 0.001 0.000 0.206 270 G C 0.893 174.570 174.900 -2.039 0.000 0.995 270 G CA 0.444 43.968 45.100 -2.626 0.000 0.651 270 G HN 2.162 nan 8.290 nan 0.000 0.511 271 G N -0.728 107.307 108.800 -1.276 0.000 2.176 271 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 271 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 271 G C 0.298 174.980 174.900 -0.363 0.000 0.979 271 G CA 0.813 45.454 45.100 -0.765 0.000 0.641 271 G HN 1.390 nan 8.290 nan 0.000 0.530 272 H N 0.592 119.559 119.070 -0.172 0.000 2.615 272 H HA 0.597 5.154 4.556 0.001 0.000 0.363 272 H C 0.790 176.076 175.328 -0.070 0.000 1.148 272 H CA 0.490 56.531 56.048 -0.011 0.000 1.401 272 H CB 1.291 31.099 29.762 0.077 0.000 1.461 272 H HN 0.877 nan 8.280 nan 0.000 0.588 273 G N -0.528 108.372 108.800 0.168 0.000 2.703 273 G HA2 0.413 4.374 3.960 0.001 0.000 0.294 273 G HA3 0.413 4.374 3.960 0.001 0.000 0.294 273 G C -1.306 173.708 174.900 0.190 0.000 1.451 273 G CA -0.457 44.692 45.100 0.082 0.000 0.869 273 G HN 0.624 nan 8.290 nan 0.000 0.516 274 S N -1.159 114.654 115.700 0.189 0.000 2.564 274 S HA 0.908 5.378 4.470 0.001 0.000 0.274 274 S C -0.135 174.407 174.600 -0.098 0.000 1.124 274 S CA 0.098 58.334 58.200 0.061 0.000 0.869 274 S CB 1.847 65.085 63.200 0.064 0.000 1.105 274 S HN 1.758 nan 8.310 nan 0.000 0.472 275 G N 1.570 110.038 108.800 -0.553 0.000 2.659 275 G HA2 0.759 4.719 3.960 0.001 0.000 0.296 275 G HA3 0.759 4.719 3.960 0.001 0.000 0.296 275 G C -1.768 172.826 174.900 -0.511 0.000 1.369 275 G CA -0.709 43.980 45.100 -0.686 0.000 0.937 275 G HN 0.897 nan 8.290 nan 0.000 0.485 276 W N 0.316 121.307 121.300 -0.515 0.000 3.248 276 W HA 0.692 5.353 4.660 0.001 0.000 0.311 276 W C -1.873 174.434 176.519 -0.354 0.000 1.258 276 W CA -2.020 55.087 57.345 -0.397 0.000 1.191 276 W CB 0.785 30.095 29.460 -0.250 0.000 1.389 276 W HN 0.540 nan 8.180 nan 0.000 0.561 277 Y N 1.395 121.749 120.300 0.091 0.000 2.301 277 Y HA 0.515 5.065 4.550 0.001 0.000 0.325 277 Y C 0.337 176.371 175.900 0.224 0.000 1.203 277 Y CA -1.043 57.085 58.100 0.047 0.000 1.255 277 Y CB 1.427 39.921 38.460 0.056 0.000 1.232 277 Y HN 0.199 nan 8.280 nan 0.000 0.501 278 V N 3.419 123.549 119.914 0.359 0.000 2.417 278 V HA 0.134 4.254 4.120 0.001 0.000 0.291 278 V C -0.186 176.067 176.094 0.264 0.000 1.024 278 V CA -0.811 61.709 62.300 0.366 0.000 0.861 278 V CB 1.276 33.336 31.823 0.396 0.000 0.985 278 V HN 0.971 nan 8.190 nan 0.000 0.436 279 D N 2.703 123.248 120.400 0.240 0.000 3.059 279 D HA -0.199 4.442 4.640 0.001 0.000 0.213 279 D C 0.445 176.819 176.300 0.124 0.000 1.144 279 D CA 1.537 55.638 54.000 0.168 0.000 0.975 279 D CB -0.344 40.544 40.800 0.146 0.000 1.125 279 D HN 0.820 nan 8.370 nan 0.000 0.412 280 E N -0.216 120.057 120.200 0.122 0.000 2.489 280 E HA 0.240 4.591 4.350 0.001 0.000 0.232 280 E C -1.986 174.625 176.600 0.018 0.000 0.990 280 E CA -1.597 54.822 56.400 0.032 0.000 0.768 280 E CB 1.265 30.933 29.700 -0.053 0.000 1.270 280 E HN -0.071 nan 8.360 nan 0.000 0.423 281 P HA 0.038 nan 4.420 nan 0.000 0.241 281 P C 1.288 178.595 177.300 0.012 0.000 1.191 281 P CA 0.266 63.398 63.100 0.053 0.000 0.771 281 P CB 0.473 32.211 31.700 0.064 0.000 0.929 282 G N 1.239 110.022 108.800 -0.027 0.000 2.476 282 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 282 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 282 G C 1.704 176.594 174.900 -0.016 0.000 1.164 282 G CA 1.495 46.577 45.100 -0.031 0.000 0.768 282 G HN 0.453 nan 8.290 nan 0.000 0.560 283 S N -0.282 115.409 115.700 -0.016 0.000 2.496 283 S HA 0.134 4.605 4.470 0.001 0.000 0.224 283 S C 2.165 176.782 174.600 0.029 0.000 0.996 283 S CA 0.918 59.149 58.200 0.051 0.000 0.927 283 S CB -0.000 63.282 63.200 0.137 0.000 0.774 283 S HN 0.209 nan 8.310 nan 0.000 0.524 284 L N 0.991 122.226 121.223 0.019 0.000 2.044 284 L HA 0.293 4.633 4.340 0.001 0.000 0.205 284 L C 2.179 179.001 176.870 -0.080 0.000 1.075 284 L CA 1.357 56.175 54.840 -0.036 0.000 0.747 284 L CB -1.009 41.040 42.059 -0.018 0.000 0.903 284 L HN 0.355 nan 8.230 nan 0.000 0.435 285 L N 0.182 121.377 121.223 -0.046 0.000 2.013 285 L HA -0.192 4.149 4.340 0.001 0.000 0.212 285 L C 2.545 179.367 176.870 -0.081 0.000 1.073 285 L CA 2.233 57.036 54.840 -0.061 0.000 0.753 285 L CB -0.960 41.086 42.059 -0.023 0.000 0.890 285 L HN 0.345 nan 8.230 nan 0.000 0.432 286 A N -1.689 121.107 122.820 -0.040 0.000 1.933 286 A HA -0.130 4.190 4.320 0.001 0.000 0.218 286 A C 2.199 179.753 177.584 -0.050 0.000 1.175 286 A CA 1.961 53.989 52.037 -0.015 0.000 0.628 286 A CB -0.857 18.171 19.000 0.047 0.000 0.814 286 A HN 0.323 nan 8.150 nan 0.000 0.444 287 V N -0.981 118.860 119.914 -0.121 0.000 2.379 287 V HA -0.098 4.023 4.120 0.001 0.000 0.243 287 V C 2.244 178.142 176.094 -0.326 0.000 1.035 287 V CA 1.648 63.798 62.300 -0.250 0.000 1.035 287 V CB -0.378 31.233 31.823 -0.353 0.000 0.673 287 V HN 0.488 nan 8.190 nan 0.000 0.457 288 M N -0.810 118.559 119.600 -0.386 0.000 2.337 288 M HA 0.376 4.857 4.480 0.001 0.000 0.256 288 M C 1.027 176.830 176.300 -0.827 0.000 1.075 288 M CA 0.838 55.767 55.300 -0.618 0.000 1.024 288 M CB -0.064 32.293 32.600 -0.404 0.000 1.429 288 M HN 0.488 nan 8.290 nan 0.000 0.497 289 G N 2.071 110.565 108.800 -0.510 0.000 2.829 289 G HA2 -0.171 3.789 3.960 0.001 0.000 0.628 289 G HA3 -0.171 3.789 3.960 0.001 0.000 0.628 289 G C -2.249 172.550 174.900 -0.168 0.000 1.412 289 G CA -0.427 44.489 45.100 -0.307 0.000 0.864 289 G HN 0.143 nan 8.290 nan 0.000 0.544 290 P HA 0.019 nan 4.420 nan 0.000 0.222 290 P C 1.447 178.748 177.300 0.001 0.000 1.153 290 P CA 1.371 64.457 63.100 -0.023 0.000 0.798 290 P CB 0.086 31.785 31.700 -0.000 0.000 0.796 291 K N -0.287 120.108 120.400 -0.007 0.000 2.062 291 K HA -0.006 4.315 4.320 0.001 0.000 0.205 291 K C 2.123 178.743 176.600 0.033 0.000 1.051 291 K CA 0.876 57.178 56.287 0.023 0.000 0.941 291 K CB -0.611 31.900 32.500 0.019 0.000 0.719 291 K HN -0.048 nan 8.250 nan 0.000 0.440 292 V N 1.359 121.232 119.914 -0.070 0.000 2.307 292 V HA -0.233 3.888 4.120 0.001 0.000 0.245 292 V C 2.101 178.253 176.094 0.097 0.000 1.045 292 V CA 2.046 64.288 62.300 -0.096 0.000 1.024 292 V CB -0.576 30.977 31.823 -0.450 0.000 0.651 292 V HN 0.384 nan 8.190 nan 0.000 0.449 293 T N -0.506 114.064 114.554 0.027 0.000 2.699 293 T HA -0.330 4.020 4.350 0.001 0.000 0.268 293 T C 1.926 176.740 174.700 0.190 0.000 1.036 293 T CA 2.180 64.340 62.100 0.101 0.000 1.147 293 T CB -0.247 68.642 68.868 0.035 0.000 0.862 293 T HN 0.455 nan 8.240 nan 0.000 0.446 294 Q N -0.011 119.881 119.800 0.152 0.000 2.079 294 Q HA -0.090 4.250 4.340 0.001 0.000 0.200 294 Q C 1.955 178.073 176.000 0.197 0.000 0.974 294 Q CA 1.440 57.331 55.803 0.147 0.000 0.840 294 Q CB -0.669 28.134 28.738 0.109 0.000 0.898 294 Q HN 0.689 nan 8.270 nan 0.000 0.430 295 Y N -0.621 119.757 120.300 0.129 0.000 2.151 295 Y HA -0.282 4.269 4.550 0.001 0.000 0.284 295 Y C 1.916 177.943 175.900 0.211 0.000 1.166 295 Y CA 2.234 60.429 58.100 0.159 0.000 1.163 295 Y CB -0.460 38.113 38.460 0.189 0.000 0.974 295 Y HN 0.418 nan 8.280 nan 0.000 0.511 296 W N 0.808 122.185 121.300 0.128 0.000 2.467 296 W HA -0.121 4.539 4.660 0.000 0.000 0.275 296 W C 1.615 178.129 176.519 -0.008 0.000 1.239 296 W CA 2.185 59.567 57.345 0.062 0.000 1.266 296 W CB -0.067 29.492 29.460 0.165 0.000 1.112 296 W HN 0.349 nan 8.180 nan 0.000 0.576 297 T N -3.191 111.432 114.554 0.116 0.000 2.969 297 T HA 0.172 4.522 4.350 0.001 0.000 0.250 297 T C 0.276 174.966 174.700 -0.017 0.000 1.021 297 T CA 0.193 62.321 62.100 0.046 0.000 1.003 297 T CB 0.745 69.699 68.868 0.145 0.000 1.040 297 T HN -0.228 nan 8.240 nan 0.000 0.492 298 E N 0.072 120.261 120.200 -0.018 0.000 2.412 298 E HA 0.581 4.931 4.350 0.001 0.000 0.279 298 E C 0.025 176.602 176.600 -0.040 0.000 0.984 298 E CA 0.010 56.395 56.400 -0.025 0.000 0.788 298 E CB 1.895 31.601 29.700 0.009 0.000 1.277 298 E HN 0.556 nan 8.360 nan 0.000 0.455 299 G N 1.611 110.387 108.800 -0.040 0.000 2.655 299 G HA2 -0.166 3.794 3.960 0.001 0.000 0.680 299 G HA3 -0.166 3.794 3.960 0.001 0.000 0.680 299 G C -2.239 172.621 174.900 -0.068 0.000 1.302 299 G CA -0.411 44.668 45.100 -0.036 0.000 0.872 299 G HN 0.401 nan 8.290 nan 0.000 0.540 300 P HA -0.123 nan 4.420 nan 0.000 0.215 300 P C 2.337 179.575 177.300 -0.104 0.000 1.163 300 P CA 3.427 66.493 63.100 -0.058 0.000 0.894 300 P CB -0.120 31.566 31.700 -0.024 0.000 0.791 301 A N -0.441 122.288 122.820 -0.152 0.000 1.902 301 A HA -0.099 4.222 4.320 0.001 0.000 0.217 301 A C 2.342 179.734 177.584 -0.321 0.000 1.181 301 A CA 2.176 54.065 52.037 -0.247 0.000 0.623 301 A CB -1.623 17.136 19.000 -0.402 0.000 0.818 301 A HN 0.201 nan 8.150 nan 0.000 0.443 302 A N -0.059 122.548 122.820 -0.353 0.000 1.902 302 A HA -0.176 4.144 4.320 0.001 0.000 0.217 302 A C 1.906 179.348 177.584 -0.236 0.000 1.181 302 A CA 1.679 53.518 52.037 -0.330 0.000 0.623 302 A CB -0.521 18.321 19.000 -0.263 0.000 0.818 302 A HN 0.654 nan 8.150 nan 0.000 0.443 303 E N -0.718 119.381 120.200 -0.168 0.000 2.072 303 E HA -0.153 4.198 4.350 0.001 0.000 0.191 303 E C 1.933 178.460 176.600 -0.123 0.000 0.985 303 E CA 1.063 57.388 56.400 -0.125 0.000 0.801 303 E CB -0.269 29.378 29.700 -0.088 0.000 0.750 303 E HN 0.499 nan 8.360 nan 0.000 0.452 304 L N 1.314 122.463 121.223 -0.123 0.000 2.042 304 L HA -0.153 4.188 4.340 0.001 0.000 0.210 304 L C 2.240 179.036 176.870 -0.125 0.000 1.076 304 L CA 2.029 56.806 54.840 -0.105 0.000 0.749 304 L CB -0.695 41.311 42.059 -0.088 0.000 0.893 304 L HN 0.049 nan 8.230 nan 0.000 0.432 305 A N -0.895 121.819 122.820 -0.176 0.000 1.892 305 A HA -0.289 4.032 4.320 0.001 0.000 0.218 305 A C 2.331 179.801 177.584 -0.190 0.000 1.188 305 A CA 2.019 53.932 52.037 -0.206 0.000 0.631 305 A CB -0.830 17.975 19.000 -0.325 0.000 0.822 305 A HN 0.611 nan 8.150 nan 0.000 0.447 306 E N -0.890 119.195 120.200 -0.191 0.000 2.085 306 E HA -0.255 4.096 4.350 0.001 0.000 0.194 306 E C 2.301 178.826 176.600 -0.126 0.000 0.994 306 E CA 1.438 57.740 56.400 -0.163 0.000 0.801 306 E CB -0.124 29.490 29.700 -0.143 0.000 0.743 306 E HN 0.766 nan 8.360 nan 0.000 0.453 307 Q N 0.003 119.742 119.800 -0.102 0.000 2.050 307 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 307 Q C 2.249 178.218 176.000 -0.052 0.000 0.980 307 Q CA 1.149 56.910 55.803 -0.071 0.000 0.840 307 Q CB 0.061 28.764 28.738 -0.059 0.000 0.898 307 Q HN 0.145 nan 8.270 nan 0.000 0.424 308 R N -0.241 120.226 120.500 -0.057 0.000 2.127 308 R HA -0.127 4.213 4.340 0.001 0.000 0.238 308 R C 1.490 177.795 176.300 0.009 0.000 1.134 308 R CA 0.842 56.931 56.100 -0.018 0.000 0.975 308 R CB -0.041 30.237 30.300 -0.037 0.000 0.865 308 R HN 0.168 nan 8.270 nan 0.000 0.447 309 L N -0.280 120.881 121.223 -0.104 0.000 2.653 309 L HA 0.157 4.497 4.340 0.001 0.000 0.231 309 L C 1.866 178.549 176.870 -0.312 0.000 1.153 309 L CA 0.203 54.892 54.840 -0.251 0.000 0.933 309 L CB 0.430 42.336 42.059 -0.255 0.000 1.175 309 L HN 0.168 nan 8.230 nan 0.000 0.473 310 G N -0.274 108.436 108.800 -0.150 0.000 2.440 310 G HA2 -0.316 3.645 3.960 0.001 0.000 0.218 310 G HA3 -0.316 3.645 3.960 0.001 0.000 0.218 310 G C 1.511 176.340 174.900 -0.119 0.000 1.154 310 G CA 1.065 46.097 45.100 -0.113 0.000 0.767 310 G HN 0.666 nan 8.290 nan 0.000 0.552 311 H N 0.616 119.644 119.070 -0.071 0.000 2.518 311 H HA -0.075 4.481 4.556 0.001 0.000 0.289 311 H C 2.105 177.391 175.328 -0.070 0.000 1.051 311 H CA 1.768 57.779 56.048 -0.062 0.000 1.280 311 H CB -0.687 29.043 29.762 -0.054 0.000 1.380 311 H HN 0.468 nan 8.280 nan 0.000 0.566 312 T N -3.569 110.634 114.554 -0.585 0.000 3.054 312 T HA 0.252 4.602 4.350 0.001 0.000 0.259 312 T C 1.840 176.400 174.700 -0.234 0.000 1.092 312 T CA 0.861 62.719 62.100 -0.403 0.000 1.121 312 T CB -0.305 68.258 68.868 -0.507 0.000 0.912 312 T HN 0.592 nan 8.240 nan 0.000 0.489 313 G N 1.566 110.241 108.800 -0.209 0.000 2.143 313 G HA2 -0.229 3.732 3.960 0.001 0.000 0.249 313 G HA3 -0.229 3.732 3.960 0.001 0.000 0.249 313 G C 0.016 174.802 174.900 -0.189 0.000 0.981 313 G CA 0.240 45.246 45.100 -0.157 0.000 0.665 313 G HN 0.584 nan 8.290 nan 0.000 0.528 314 M N 1.676 121.143 119.600 -0.222 0.000 2.180 314 M HA 0.305 4.785 4.480 0.001 0.000 0.358 314 M C -1.947 174.252 176.300 -0.170 0.000 1.233 314 M CA -1.669 53.503 55.300 -0.214 0.000 1.114 314 M CB 1.190 33.670 32.600 -0.200 0.000 1.594 314 M HN -0.056 nan 8.290 nan 0.000 0.467 315 P HA 0.048 nan 4.420 nan 0.000 0.244 315 P C 0.848 178.132 177.300 -0.027 0.000 1.769 315 P CA -0.120 62.933 63.100 -0.079 0.000 1.102 315 P CB -0.333 31.334 31.700 -0.055 0.000 1.937 316 V N 1.764 121.617 119.914 -0.101 0.000 2.626 316 V HA -0.176 3.944 4.120 0.001 0.000 0.252 316 V C 2.050 178.055 176.094 -0.147 0.000 1.067 316 V CA 1.002 63.220 62.300 -0.136 0.000 1.081 316 V CB -1.134 30.546 31.823 -0.239 0.000 0.686 316 V HN 0.178 nan 8.190 nan 0.000 0.468 317 R N 0.381 120.797 120.500 -0.139 0.000 2.189 317 R HA 0.053 4.394 4.340 0.001 0.000 0.223 317 R C 2.309 178.632 176.300 0.038 0.000 1.092 317 R CA 1.320 57.351 56.100 -0.115 0.000 0.989 317 R CB -0.274 29.963 30.300 -0.104 0.000 0.876 317 R HN 0.529 nan 8.270 nan 0.000 0.457 318 R N -0.147 120.408 120.500 0.093 0.000 2.300 318 R HA 0.179 4.519 4.340 0.001 0.000 0.199 318 R C 0.246 176.710 176.300 0.273 0.000 0.920 318 R CA 0.140 56.349 56.100 0.182 0.000 1.046 318 R CB 0.278 30.692 30.300 0.191 0.000 0.984 318 R HN 0.066 nan 8.270 nan 0.000 0.493 319 M N 1.882 121.637 119.600 0.259 0.000 2.135 319 M HA 0.136 4.616 4.480 0.001 0.000 0.345 319 M C -0.508 176.078 176.300 0.476 0.000 1.340 319 M CA -0.271 55.212 55.300 0.306 0.000 1.162 319 M CB 1.482 34.127 32.600 0.074 0.000 1.570 319 M HN -0.171 nan 8.290 nan 0.000 0.454 320 V N 0.826 120.985 119.914 0.408 0.000 2.315 320 V HA 0.912 5.033 4.120 0.001 0.000 0.265 320 V C 0.067 176.312 176.094 0.251 0.000 1.019 320 V CA -0.583 61.914 62.300 0.329 0.000 0.824 320 V CB 0.315 32.302 31.823 0.274 0.000 1.072 320 V HN 1.053 nan 8.190 nan 0.000 0.448 321 G N 2.339 111.224 108.800 0.142 0.000 3.373 321 G HA2 0.139 4.099 3.960 0.001 0.000 0.685 321 G HA3 0.139 4.099 3.960 0.001 0.000 0.685 321 G C -1.143 173.816 174.900 0.100 0.000 1.166 321 G CA -0.050 45.119 45.100 0.116 0.000 1.063 321 G HN 1.293 nan 8.290 nan 0.000 0.481 322 Q N 0.964 120.791 119.800 0.046 0.000 2.377 322 Q HA 0.704 5.044 4.340 0.001 0.000 0.279 322 Q C -0.682 175.317 176.000 -0.002 0.000 1.049 322 Q CA -1.005 54.811 55.803 0.021 0.000 0.825 322 Q CB 1.803 30.621 28.738 0.133 0.000 1.401 322 Q HN 1.225 nan 8.270 nan 0.000 0.404 323 H N 1.718 120.804 119.070 0.027 0.000 2.690 323 H HA 0.813 5.369 4.556 0.001 0.000 0.368 323 H C -1.247 174.083 175.328 0.003 0.000 1.150 323 H CA -0.959 55.082 56.048 -0.012 0.000 1.174 323 H CB 1.793 31.489 29.762 -0.110 0.000 1.684 323 H HN 0.648 nan 8.280 nan 0.000 0.538 324 M N 1.613 121.243 119.600 0.050 0.000 2.470 324 M HA 0.490 4.970 4.480 0.001 0.000 0.285 324 M C -1.665 174.545 176.300 -0.150 0.000 1.213 324 M CA -0.295 54.918 55.300 -0.144 0.000 0.901 324 M CB 2.628 34.922 32.600 -0.509 0.000 1.718 324 M HN 0.874 nan 8.290 nan 0.000 0.469 325 T N 4.324 118.898 114.554 0.033 0.000 2.848 325 T HA 0.554 4.905 4.350 0.001 0.000 0.285 325 T C -0.767 174.053 174.700 0.200 0.000 0.995 325 T CA -0.532 61.645 62.100 0.129 0.000 0.970 325 T CB 1.145 70.170 68.868 0.262 0.000 0.976 325 T HN 0.402 nan 8.240 nan 0.000 0.441 326 I N 3.790 124.513 120.570 0.255 0.000 2.291 326 I HA 0.269 4.439 4.170 0.001 0.000 0.290 326 I C 0.358 176.779 176.117 0.507 0.000 1.050 326 I CA -1.054 60.447 61.300 0.336 0.000 1.245 326 I CB -0.218 37.943 38.000 0.268 0.000 1.405 326 I HN 0.645 nan 8.210 nan 0.000 0.478 327 F N 10.291 130.554 119.950 0.521 0.000 2.635 327 F HA 0.027 4.554 4.527 0.001 0.000 0.379 327 F C -1.173 174.886 175.800 0.431 0.000 1.094 327 F CA -0.412 57.799 58.000 0.352 0.000 1.300 327 F CB 0.537 39.597 39.000 0.099 0.000 1.035 327 F HN 0.404 nan 8.300 nan 0.000 0.581 328 P HA -0.026 nan 4.420 nan 0.000 0.217 328 P C 0.366 177.617 177.300 -0.081 0.000 1.153 328 P CA 1.579 64.086 63.100 -0.988 0.000 0.843 328 P CB 0.100 31.011 31.700 -1.315 0.000 0.794 329 T N -4.385 110.233 114.554 0.106 0.000 3.442 329 T HA 0.272 4.623 4.350 0.001 0.000 0.295 329 T C -0.128 174.715 174.700 0.238 0.000 1.007 329 T CA -0.518 61.786 62.100 0.340 0.000 0.962 329 T CB -1.458 67.574 68.868 0.273 0.000 1.187 329 T HN 0.071 nan 8.240 nan 0.000 0.490 330 C N 1.975 121.432 119.300 0.262 0.000 2.293 330 C HA 0.821 5.281 4.460 0.001 0.000 0.323 330 C C -0.365 174.766 174.990 0.235 0.000 1.240 330 C CA -0.077 59.074 59.018 0.223 0.000 1.497 330 C CB -0.517 27.476 27.740 0.421 0.000 2.171 330 C HN 0.568 nan 8.230 nan 0.000 0.465 331 S N 4.536 120.285 115.700 0.081 0.000 2.526 331 S HA 0.958 5.429 4.470 0.001 0.000 0.293 331 S C -0.931 173.746 174.600 0.128 0.000 1.092 331 S CA -0.373 57.861 58.200 0.057 0.000 0.980 331 S CB 1.320 64.544 63.200 0.040 0.000 1.048 331 S HN 0.873 nan 8.310 nan 0.000 0.483 332 F N -0.353 119.748 119.950 0.251 0.000 2.741 332 F HA 0.697 5.225 4.527 0.001 0.000 0.313 332 F C -1.859 174.094 175.800 0.255 0.000 1.153 332 F CA -1.396 56.704 58.000 0.167 0.000 0.931 332 F CB 0.989 40.014 39.000 0.042 0.000 1.335 332 F HN 0.289 nan 8.300 nan 0.000 0.460 333 L N 1.717 123.146 121.223 0.345 0.000 2.457 333 L HA 0.377 4.717 4.340 0.001 0.000 0.252 333 L C -2.152 174.794 176.870 0.128 0.000 1.132 333 L CA -1.586 53.347 54.840 0.155 0.000 0.938 333 L CB 1.286 43.302 42.059 -0.072 0.000 1.246 333 L HN 0.374 nan 8.230 nan 0.000 0.476 334 P HA -0.302 nan 4.420 nan 0.000 0.219 334 P C 1.499 178.687 177.300 -0.188 0.000 1.158 334 P CA 1.907 65.131 63.100 0.206 0.000 0.895 334 P CB 0.389 32.301 31.700 0.353 0.000 0.792 335 A N -1.066 121.479 122.820 -0.458 0.000 2.066 335 A HA -0.099 4.222 4.320 0.001 0.000 0.218 335 A C 1.912 179.161 177.584 -0.558 0.000 1.157 335 A CA 1.520 52.785 52.037 -1.288 0.000 0.670 335 A CB -1.075 17.234 19.000 -1.151 0.000 0.804 335 A HN 0.220 nan 8.150 nan 0.000 0.453 336 M N -3.518 115.976 119.600 -0.176 0.000 2.461 336 M HA 0.262 4.743 4.480 0.001 0.000 0.255 336 M C 0.112 176.544 176.300 0.220 0.000 1.137 336 M CA 0.472 55.822 55.300 0.083 0.000 1.086 336 M CB -0.298 32.359 32.600 0.095 0.000 1.356 336 M HN 0.197 nan 8.290 nan 0.000 0.487 337 N N 2.012 120.751 118.700 0.066 0.000 2.776 337 N HA -0.147 4.593 4.740 0.001 0.000 0.250 337 N C -0.605 174.891 175.510 -0.022 0.000 1.112 337 N CA 0.542 53.595 53.050 0.005 0.000 0.733 337 N CB -1.892 36.510 38.487 -0.143 0.000 1.097 337 N HN 0.644 nan 8.380 nan 0.000 0.558 338 N N 0.792 119.471 118.700 -0.034 0.000 2.444 338 N HA 0.360 5.101 4.740 0.001 0.000 0.271 338 N C -0.677 174.774 175.510 -0.099 0.000 1.069 338 N CA -0.002 52.995 53.050 -0.088 0.000 0.965 338 N CB 0.574 38.912 38.487 -0.249 0.000 1.092 338 N HN 0.105 nan 8.380 nan 0.000 0.476 339 I N 2.892 123.286 120.570 -0.292 0.000 2.530 339 I HA 0.458 4.629 4.170 0.001 0.000 0.297 339 I C 0.039 175.884 176.117 -0.453 0.000 1.011 339 I CA -0.551 60.511 61.300 -0.396 0.000 1.107 339 I CB 1.769 39.234 38.000 -0.891 0.000 1.285 339 I HN 0.308 nan 8.210 nan 0.000 0.436 340 R N 5.811 126.047 120.500 -0.439 0.000 2.628 340 R HA 0.727 5.067 4.340 0.001 0.000 0.288 340 R C -1.388 174.440 176.300 -0.787 0.000 0.980 340 R CA -0.833 54.839 56.100 -0.713 0.000 0.891 340 R CB 2.267 31.828 30.300 -1.232 0.000 1.188 340 R HN 0.468 nan 8.270 nan 0.000 0.450 341 I N 1.707 121.871 120.570 -0.677 0.000 2.339 341 I HA 0.282 4.452 4.170 0.001 0.000 0.290 341 I C -0.617 174.973 176.117 -0.879 0.000 0.994 341 I CA -0.547 60.348 61.300 -0.675 0.000 1.191 341 I CB 0.952 38.670 38.000 -0.470 0.000 1.343 341 I HN 0.410 nan 8.210 nan 0.000 0.458 342 W N 5.399 126.518 121.300 -0.302 0.000 2.357 342 W HA 0.334 4.995 4.660 0.001 0.000 0.317 342 W C 0.097 176.430 176.519 -0.310 0.000 1.101 342 W CA -0.632 56.561 57.345 -0.253 0.000 1.380 342 W CB 0.018 29.444 29.460 -0.057 0.000 1.266 342 W HN 0.360 nan 8.180 nan 0.000 0.419 343 H N 4.547 123.534 119.070 -0.138 0.000 2.668 343 H HA 0.193 4.749 4.556 0.001 0.000 0.303 343 H C -1.977 173.219 175.328 -0.221 0.000 1.074 343 H CA -2.593 53.260 56.048 -0.325 0.000 1.406 343 H CB 0.565 29.976 29.762 -0.586 0.000 1.442 343 H HN 0.122 nan 8.280 nan 0.000 0.482 344 P HA 0.173 nan 4.420 nan 0.000 0.280 344 P C 0.077 177.340 177.300 -0.062 0.000 1.244 344 P CA -0.590 62.444 63.100 -0.111 0.000 0.784 344 P CB 1.274 32.743 31.700 -0.386 0.000 0.913 345 R N 2.183 122.668 120.500 -0.025 0.000 2.782 345 R HA 0.490 4.831 4.340 0.001 0.000 0.293 345 R C 0.637 176.823 176.300 -0.189 0.000 1.333 345 R CA -0.268 55.790 56.100 -0.071 0.000 1.479 345 R CB 0.184 30.456 30.300 -0.046 0.000 1.306 345 R HN 0.936 nan 8.270 nan 0.000 0.654 346 G N 1.852 110.333 108.800 -0.530 0.000 2.710 346 G HA2 -0.192 3.768 3.960 0.001 0.000 0.668 346 G HA3 -0.192 3.768 3.960 0.001 0.000 0.668 346 G C -2.068 172.298 174.900 -0.891 0.000 1.320 346 G CA -0.711 43.770 45.100 -1.032 0.000 0.860 346 G HN 0.064 nan 8.290 nan 0.000 0.538 347 P HA 0.006 nan 4.420 nan 0.000 0.226 347 P C 0.809 178.076 177.300 -0.055 0.000 1.153 347 P CA 1.049 64.047 63.100 -0.169 0.000 0.777 347 P CB 0.075 31.753 31.700 -0.037 0.000 0.794 348 N N -0.331 118.326 118.700 -0.072 0.000 2.203 348 N HA 0.101 4.841 4.740 0.001 0.000 0.207 348 N C 0.162 175.690 175.510 0.029 0.000 1.130 348 N CA 0.219 53.273 53.050 0.007 0.000 0.861 348 N CB 1.279 39.772 38.487 0.010 0.000 1.005 348 N HN 0.347 nan 8.380 nan 0.000 0.507 349 E N 0.773 120.983 120.200 0.016 0.000 2.372 349 E HA 0.432 4.783 4.350 0.001 0.000 0.279 349 E C -1.385 175.260 176.600 0.076 0.000 0.946 349 E CA -0.610 55.821 56.400 0.052 0.000 0.769 349 E CB 2.220 31.937 29.700 0.029 0.000 1.230 349 E HN 0.072 nan 8.360 nan 0.000 0.442 350 I N -1.239 119.399 120.570 0.113 0.000 3.042 350 I HA 0.588 4.759 4.170 0.001 0.000 0.310 350 I C -0.797 175.393 176.117 0.121 0.000 1.117 350 I CA -0.948 60.428 61.300 0.128 0.000 1.003 350 I CB 2.222 40.335 38.000 0.188 0.000 1.228 350 I HN 0.348 nan 8.210 nan 0.000 0.443 351 E N 2.409 122.672 120.200 0.105 0.000 2.191 351 E HA 0.550 4.901 4.350 0.001 0.000 0.274 351 E C -1.247 175.395 176.600 0.070 0.000 0.948 351 E CA -1.007 55.476 56.400 0.139 0.000 0.802 351 E CB 2.967 32.842 29.700 0.291 0.000 1.137 351 E HN 0.404 nan 8.360 nan 0.000 0.397 352 V N 2.603 122.447 119.914 -0.118 0.000 2.370 352 V HA 0.241 4.362 4.120 0.001 0.000 0.279 352 V C -1.039 174.907 176.094 -0.245 0.000 1.029 352 V CA -0.780 61.272 62.300 -0.414 0.000 0.870 352 V CB 0.293 31.425 31.823 -1.152 0.000 0.984 352 V HN 0.608 nan 8.190 nan 0.000 0.451 353 W N 3.499 124.471 121.300 -0.547 0.000 2.362 353 W HA 0.785 5.446 4.660 0.001 0.000 0.316 353 W C 0.064 176.459 176.519 -0.207 0.000 1.024 353 W CA -0.927 56.250 57.345 -0.280 0.000 1.270 353 W CB 1.654 30.999 29.460 -0.192 0.000 1.273 353 W HN 0.658 nan 8.180 nan 0.000 0.424 354 A N 4.992 127.888 122.820 0.126 0.000 2.365 354 A HA 0.975 5.295 4.320 0.001 0.000 0.318 354 A C -1.238 176.550 177.584 0.339 0.000 1.091 354 A CA -0.502 51.627 52.037 0.153 0.000 0.763 354 A CB 1.034 20.188 19.000 0.258 0.000 1.248 354 A HN 0.586 nan 8.150 nan 0.000 0.442 355 F N -0.434 119.574 119.950 0.096 0.000 2.754 355 F HA 0.889 5.417 4.527 0.001 0.000 0.320 355 F C -0.275 175.582 175.800 0.094 0.000 1.156 355 F CA -0.421 57.646 58.000 0.112 0.000 0.950 355 F CB 1.603 40.690 39.000 0.146 0.000 1.388 355 F HN 0.648 nan 8.300 nan 0.000 0.485 356 T N 0.574 115.256 114.554 0.213 0.000 2.900 356 T HA 0.718 5.068 4.350 0.001 0.000 0.295 356 T C -1.508 173.219 174.700 0.045 0.000 1.044 356 T CA -0.673 61.458 62.100 0.050 0.000 0.995 356 T CB 1.512 70.441 68.868 0.102 0.000 1.072 356 T HN 0.820 nan 8.240 nan 0.000 0.473 357 L N 3.428 124.604 121.223 -0.079 0.000 2.334 357 L HA 0.852 5.192 4.340 0.001 0.000 0.276 357 L C -0.287 176.433 176.870 -0.250 0.000 1.014 357 L CA -1.332 53.424 54.840 -0.140 0.000 0.815 357 L CB 2.019 44.001 42.059 -0.129 0.000 1.268 357 L HN 0.749 nan 8.230 nan 0.000 0.428 358 V N -2.231 117.540 119.914 -0.238 0.000 2.876 358 V HA 0.481 4.602 4.120 0.001 0.000 0.312 358 V C -0.719 175.285 176.094 -0.149 0.000 1.085 358 V CA -1.099 61.026 62.300 -0.291 0.000 0.945 358 V CB 2.001 33.687 31.823 -0.229 0.000 1.017 358 V HN 0.551 nan 8.190 nan 0.000 0.428 359 D N 2.409 122.762 120.400 -0.080 0.000 2.493 359 D HA 0.238 4.878 4.640 0.001 0.000 0.240 359 D C 1.235 177.533 176.300 -0.005 0.000 1.142 359 D CA 0.893 54.902 54.000 0.016 0.000 0.872 359 D CB 1.814 42.694 40.800 0.135 0.000 1.173 359 D HN 0.949 nan 8.370 nan 0.000 0.467 360 A N 3.046 125.864 122.820 -0.003 0.000 2.070 360 A HA -0.186 4.134 4.320 0.001 0.000 0.220 360 A C 1.247 178.835 177.584 0.008 0.000 1.159 360 A CA 1.266 53.297 52.037 -0.010 0.000 0.656 360 A CB -0.060 18.936 19.000 -0.006 0.000 0.800 360 A HN 0.576 nan 8.150 nan 0.000 0.453 361 D N -0.700 119.719 120.400 0.032 0.000 2.388 361 D HA 0.429 5.070 4.640 0.001 0.000 0.221 361 D C 0.460 176.805 176.300 0.074 0.000 1.133 361 D CA 0.288 54.315 54.000 0.045 0.000 0.831 361 D CB -0.571 40.256 40.800 0.045 0.000 0.962 361 D HN 0.316 nan 8.370 nan 0.000 0.502 362 A N 1.206 124.067 122.820 0.068 0.000 2.445 362 A HA 0.454 4.774 4.320 0.001 0.000 0.242 362 A C -2.198 175.398 177.584 0.020 0.000 1.075 362 A CA -0.940 51.130 52.037 0.056 0.000 0.777 362 A CB -0.170 18.779 19.000 -0.084 0.000 1.013 362 A HN 0.073 nan 8.150 nan 0.000 0.493 363 P HA 0.155 nan 4.420 nan 0.000 0.267 363 P C 0.906 178.204 177.300 -0.002 0.000 1.200 363 P CA 0.664 63.777 63.100 0.022 0.000 0.772 363 P CB 0.621 32.345 31.700 0.041 0.000 0.855 364 A N 2.800 125.624 122.820 0.007 0.000 1.927 364 A HA -0.280 4.041 4.320 0.001 0.000 0.220 364 A C 1.890 179.477 177.584 0.005 0.000 1.185 364 A CA 1.975 54.015 52.037 0.005 0.000 0.639 364 A CB -1.150 17.854 19.000 0.008 0.000 0.820 364 A HN 0.551 nan 8.150 nan 0.000 0.451 365 E N 0.011 120.214 120.200 0.005 0.000 2.049 365 E HA -0.186 4.164 4.350 0.001 0.000 0.198 365 E C 1.883 178.480 176.600 -0.006 0.000 1.007 365 E CA 1.394 57.796 56.400 0.004 0.000 0.809 365 E CB -0.361 29.346 29.700 0.011 0.000 0.749 365 E HN 0.564 nan 8.360 nan 0.000 0.450 366 I N 1.064 121.611 120.570 -0.038 0.000 2.179 366 I HA -0.231 3.939 4.170 0.001 0.000 0.242 366 I C 1.935 178.090 176.117 0.062 0.000 1.088 366 I CA 1.387 62.637 61.300 -0.083 0.000 1.357 366 I CB -1.008 36.785 38.000 -0.345 0.000 1.051 366 I HN 0.125 nan 8.210 nan 0.000 0.409 367 K N 0.310 120.740 120.400 0.049 0.000 2.074 367 K HA -0.266 4.055 4.320 0.001 0.000 0.209 367 K C 2.048 178.715 176.600 0.113 0.000 1.048 367 K CA 1.817 58.160 56.287 0.093 0.000 0.926 367 K CB -0.157 32.357 32.500 0.023 0.000 0.713 367 K HN 0.163 nan 8.250 nan 0.000 0.444 368 E N 1.312 121.547 120.200 0.059 0.000 2.072 368 E HA -0.164 4.186 4.350 0.001 0.000 0.191 368 E C 1.766 178.390 176.600 0.039 0.000 0.985 368 E CA 1.343 57.766 56.400 0.039 0.000 0.801 368 E CB 0.028 29.736 29.700 0.013 0.000 0.750 368 E HN 0.160 nan 8.360 nan 0.000 0.452 369 E N -0.415 119.811 120.200 0.042 0.000 2.077 369 E HA -0.196 4.155 4.350 0.001 0.000 0.193 369 E C 2.102 178.764 176.600 0.104 0.000 0.989 369 E CA 1.034 57.476 56.400 0.069 0.000 0.800 369 E CB -0.489 29.222 29.700 0.018 0.000 0.746 369 E HN 0.479 nan 8.360 nan 0.000 0.452 370 Y N 0.910 121.254 120.300 0.073 0.000 2.181 370 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 370 Y C 2.799 178.746 175.900 0.079 0.000 1.146 370 Y CA 1.643 59.786 58.100 0.073 0.000 1.164 370 Y CB -0.057 38.418 38.460 0.024 0.000 0.982 370 Y HN -0.030 nan 8.280 nan 0.000 0.515 371 R N 0.384 121.006 120.500 0.203 0.000 2.070 371 R HA -0.173 4.167 4.340 0.001 0.000 0.233 371 R C 2.348 178.685 176.300 0.062 0.000 1.137 371 R CA 1.503 57.675 56.100 0.121 0.000 0.945 371 R CB -0.206 30.139 30.300 0.075 0.000 0.845 371 R HN 0.265 nan 8.270 nan 0.000 0.430 372 R N -0.872 119.622 120.500 -0.011 0.000 2.097 372 R HA -0.188 4.153 4.340 0.001 0.000 0.236 372 R C 2.193 178.389 176.300 -0.173 0.000 1.135 372 R CA 2.311 58.327 56.100 -0.139 0.000 0.934 372 R CB -0.437 29.690 30.300 -0.288 0.000 0.846 372 R HN 0.476 nan 8.270 nan 0.000 0.431 373 H N -0.666 118.390 119.070 -0.023 0.000 2.502 373 H HA 0.071 4.628 4.556 0.001 0.000 0.283 373 H C 1.777 177.080 175.328 -0.041 0.000 1.015 373 H CA 0.736 56.746 56.048 -0.063 0.000 1.298 373 H CB 0.116 29.817 29.762 -0.102 0.000 1.411 373 H HN 0.260 nan 8.280 nan 0.000 0.556 374 N N 0.302 119.113 118.700 0.185 0.000 2.171 374 N HA -0.100 4.640 4.740 0.001 0.000 0.184 374 N C 1.675 177.280 175.510 0.158 0.000 1.021 374 N CA 1.008 54.221 53.050 0.272 0.000 0.854 374 N CB 0.135 38.809 38.487 0.312 0.000 0.994 374 N HN 0.297 nan 8.380 nan 0.000 0.426 375 I N 1.149 121.767 120.570 0.079 0.000 2.179 375 I HA -0.249 3.921 4.170 0.001 0.000 0.242 375 I C 2.696 178.793 176.117 -0.033 0.000 1.088 375 I CA 0.973 62.289 61.300 0.027 0.000 1.357 375 I CB -0.199 37.802 38.000 0.001 0.000 1.051 375 I HN 0.081 nan 8.210 nan 0.000 0.409 376 R N 0.749 121.209 120.500 -0.067 0.000 2.091 376 R HA -0.163 4.178 4.340 0.001 0.000 0.238 376 R C 1.935 178.153 176.300 -0.137 0.000 1.136 376 R CA 1.703 57.748 56.100 -0.092 0.000 0.959 376 R CB -0.036 30.211 30.300 -0.089 0.000 0.856 376 R HN 0.430 nan 8.270 nan 0.000 0.437 377 N N -1.319 117.205 118.700 -0.293 0.000 2.482 377 N HA -0.006 4.735 4.740 0.001 0.000 0.179 377 N C 0.551 175.724 175.510 -0.563 0.000 1.039 377 N CA 0.841 53.526 53.050 -0.609 0.000 0.884 377 N CB 0.391 38.056 38.487 -1.369 0.000 1.113 377 N HN 0.140 nan 8.380 nan 0.000 0.440 378 F N 0.684 120.693 119.950 0.097 0.000 2.746 378 F HA 0.272 4.799 4.527 0.000 0.000 0.320 378 F C 1.395 177.261 175.800 0.111 0.000 1.097 378 F CA -0.753 57.342 58.000 0.159 0.000 1.195 378 F CB -0.360 38.758 39.000 0.197 0.000 1.056 378 F HN -0.208 nan 8.300 nan 0.000 0.562 379 S N 0.746 116.500 115.700 0.090 0.000 2.634 379 S HA 0.398 4.869 4.470 0.001 0.000 0.254 379 S C 1.805 176.069 174.600 -0.561 0.000 1.299 379 S CA -0.055 58.052 58.200 -0.155 0.000 0.974 379 S CB 0.599 63.730 63.200 -0.115 0.000 1.001 379 S HN 0.177 nan 8.310 nan 0.000 0.584 380 A N 0.133 122.348 122.820 -1.008 0.000 2.019 380 A HA 0.168 4.488 4.320 0.001 0.000 0.219 380 A C 1.953 179.244 177.584 -0.489 0.000 1.164 380 A CA 1.409 52.755 52.037 -1.152 0.000 0.644 380 A CB -1.511 16.894 19.000 -0.993 0.000 0.805 380 A HN 1.145 nan 8.150 nan 0.000 0.449 381 G N -0.690 107.924 108.800 -0.309 0.000 3.189 381 G HA2 0.405 4.366 3.960 0.001 0.000 0.225 381 G HA3 0.405 4.366 3.960 0.001 0.000 0.225 381 G C 0.697 175.526 174.900 -0.117 0.000 1.159 381 G CA 0.426 45.424 45.100 -0.170 0.000 0.763 381 G HN 0.704 nan 8.290 nan 0.000 0.549 382 G N 0.205 108.936 108.800 -0.114 0.000 2.441 382 G HA2 0.315 4.276 3.960 0.001 0.000 0.243 382 G HA3 0.315 4.276 3.960 0.001 0.000 0.243 382 G C 1.276 176.169 174.900 -0.012 0.000 1.281 382 G CA 0.272 45.337 45.100 -0.058 0.000 0.854 382 G HN 0.560 nan 8.290 nan 0.000 0.560 383 V N 0.182 120.095 119.914 -0.002 0.000 3.078 383 V HA 0.003 4.123 4.120 0.001 0.000 0.265 383 V C 1.814 177.926 176.094 0.029 0.000 1.122 383 V CA 1.197 63.504 62.300 0.012 0.000 1.141 383 V CB -0.931 30.898 31.823 0.010 0.000 0.735 383 V HN 0.511 nan 8.190 nan 0.000 0.498 384 F N 0.980 120.877 119.950 -0.089 0.000 2.222 384 F HA 0.231 4.758 4.527 0.001 0.000 0.285 384 F C 2.450 178.378 175.800 0.214 0.000 1.068 384 F CA 1.392 59.392 58.000 0.001 0.000 1.265 384 F CB -0.563 38.297 39.000 -0.233 0.000 1.087 384 F HN 0.175 nan 8.300 nan 0.000 0.511 385 E N 0.695 121.117 120.200 0.369 0.000 2.097 385 E HA -0.261 4.089 4.350 0.001 0.000 0.196 385 E C 1.997 178.676 176.600 0.132 0.000 1.000 385 E CA 1.748 58.338 56.400 0.316 0.000 0.804 385 E CB -0.362 29.512 29.700 0.289 0.000 0.740 385 E HN 0.433 nan 8.360 nan 0.000 0.454 386 Q N -0.362 119.467 119.800 0.048 0.000 2.133 386 Q HA -0.200 4.140 4.340 0.001 0.000 0.208 386 Q C 1.423 177.392 176.000 -0.053 0.000 0.991 386 Q CA 1.720 57.511 55.803 -0.020 0.000 0.867 386 Q CB -0.089 28.624 28.738 -0.041 0.000 0.911 386 Q HN 0.396 nan 8.270 nan 0.000 0.417 387 D N -0.246 120.127 120.400 -0.045 0.000 2.305 387 D HA -0.061 4.580 4.640 0.001 0.000 0.206 387 D C 1.191 177.336 176.300 -0.257 0.000 0.974 387 D CA 0.461 54.370 54.000 -0.153 0.000 0.871 387 D CB -0.063 40.613 40.800 -0.207 0.000 0.947 387 D HN 0.181 nan 8.370 nan 0.000 0.516 388 D N 0.743 121.030 120.400 -0.189 0.000 2.084 388 D HA -0.109 4.532 4.640 0.001 0.000 0.194 388 D C 2.133 177.769 176.300 -1.105 0.000 0.990 388 D CA 1.398 55.082 54.000 -0.527 0.000 0.826 388 D CB -0.295 40.338 40.800 -0.279 0.000 0.971 388 D HN 0.252 nan 8.370 nan 0.000 0.453 389 G N 0.685 109.076 108.800 -0.681 0.000 2.408 389 G HA2 -0.262 3.698 3.960 0.001 0.000 0.217 389 G HA3 -0.262 3.698 3.960 0.001 0.000 0.217 389 G C 1.566 176.315 174.900 -0.252 0.000 1.150 389 G CA 0.717 45.551 45.100 -0.444 0.000 0.776 389 G HN 0.172 nan 8.290 nan 0.000 0.542 390 E N 1.520 121.589 120.200 -0.218 0.000 2.086 390 E HA -0.193 4.158 4.350 0.001 0.000 0.200 390 E C 2.199 178.695 176.600 -0.173 0.000 1.012 390 E CA 1.935 58.243 56.400 -0.153 0.000 0.812 390 E CB -0.639 28.974 29.700 -0.144 0.000 0.743 390 E HN 0.641 nan 8.360 nan 0.000 0.453 391 N N -0.962 117.572 118.700 -0.275 0.000 2.069 391 N HA -0.173 4.567 4.740 0.001 0.000 0.191 391 N C 1.526 176.965 175.510 -0.120 0.000 1.031 391 N CA 1.412 54.325 53.050 -0.227 0.000 0.852 391 N CB -0.318 38.005 38.487 -0.274 0.000 1.018 391 N HN 0.274 nan 8.380 nan 0.000 0.423 392 W N 1.073 122.241 121.300 -0.220 0.000 2.381 392 W HA 0.019 4.679 4.660 0.000 0.000 0.301 392 W C 2.159 178.540 176.519 -0.230 0.000 1.205 392 W CA 0.071 57.228 57.345 -0.313 0.000 1.285 392 W CB -1.318 28.036 29.460 -0.175 0.000 1.133 392 W HN -0.106 nan 8.180 nan 0.000 0.521 393 V N 0.932 120.906 119.914 0.100 0.000 2.282 393 V HA -0.291 3.829 4.120 0.001 0.000 0.249 393 V C 2.383 178.470 176.094 -0.011 0.000 1.057 393 V CA 2.223 64.553 62.300 0.051 0.000 1.032 393 V CB -0.698 31.152 31.823 0.045 0.000 0.645 393 V HN 0.055 nan 8.190 nan 0.000 0.447 394 E N -0.517 119.652 120.200 -0.053 0.000 2.158 394 E HA 0.001 4.351 4.350 0.001 0.000 0.191 394 E C 2.141 178.677 176.600 -0.107 0.000 0.982 394 E CA 0.736 57.094 56.400 -0.070 0.000 0.823 394 E CB -0.153 29.501 29.700 -0.077 0.000 0.766 394 E HN 0.594 nan 8.360 nan 0.000 0.468 395 I N 0.892 121.350 120.570 -0.188 0.000 2.163 395 I HA -0.320 3.850 4.170 0.001 0.000 0.243 395 I C 2.610 178.617 176.117 -0.184 0.000 1.085 395 I CA 1.275 62.402 61.300 -0.289 0.000 1.347 395 I CB -0.160 37.432 38.000 -0.680 0.000 1.044 395 I HN 0.071 nan 8.210 nan 0.000 0.408 396 Q N 1.228 120.950 119.800 -0.129 0.000 2.119 396 Q HA -0.232 4.109 4.340 0.001 0.000 0.201 396 Q C 2.025 178.037 176.000 0.021 0.000 0.972 396 Q CA 1.648 57.457 55.803 0.009 0.000 0.847 396 Q CB -0.098 28.680 28.738 0.066 0.000 0.903 396 Q HN 0.238 nan 8.270 nan 0.000 0.433 397 K N -0.606 119.795 120.400 0.002 0.000 2.057 397 K HA -0.063 4.258 4.320 0.001 0.000 0.207 397 K C 1.828 178.432 176.600 0.008 0.000 1.049 397 K CA 1.893 58.185 56.287 0.010 0.000 0.931 397 K CB -0.990 31.512 32.500 0.002 0.000 0.714 397 K HN 0.264 nan 8.250 nan 0.000 0.440 398 G N 0.680 109.474 108.800 -0.010 0.000 2.432 398 G HA2 -0.156 3.804 3.960 0.001 0.000 0.219 398 G HA3 -0.156 3.804 3.960 0.001 0.000 0.219 398 G C 1.338 176.245 174.900 0.012 0.000 1.135 398 G CA 0.825 45.920 45.100 -0.008 0.000 0.767 398 G HN 0.318 nan 8.290 nan 0.000 0.550 399 L N -0.081 121.157 121.223 0.025 0.000 2.551 399 L HA 0.084 4.424 4.340 0.001 0.000 0.228 399 L C 2.768 179.675 176.870 0.062 0.000 1.153 399 L CA 0.112 54.983 54.840 0.053 0.000 0.851 399 L CB -0.200 41.914 42.059 0.092 0.000 0.959 399 L HN 0.193 nan 8.230 nan 0.000 0.451 400 R N 0.477 121.010 120.500 0.054 0.000 2.237 400 R HA -0.005 4.336 4.340 0.001 0.000 0.219 400 R C 1.192 177.536 176.300 0.072 0.000 1.080 400 R CA 0.558 56.695 56.100 0.061 0.000 0.995 400 R CB -0.342 29.987 30.300 0.049 0.000 0.875 400 R HN 0.290 nan 8.270 nan 0.000 0.462 401 G N -0.577 108.261 108.800 0.063 0.000 2.415 401 G HA2 -0.011 3.950 3.960 0.001 0.000 0.269 401 G HA3 -0.011 3.950 3.960 0.001 0.000 0.269 401 G C -0.058 174.904 174.900 0.102 0.000 1.209 401 G CA -0.526 44.621 45.100 0.079 0.000 0.835 401 G HN 0.122 nan 8.290 nan 0.000 0.534 402 Y N 1.755 122.071 120.300 0.026 0.000 2.114 402 Y HA -0.124 4.427 4.550 0.001 0.000 0.284 402 Y C 2.410 178.325 175.900 0.026 0.000 1.143 402 Y CA 1.917 60.034 58.100 0.028 0.000 1.135 402 Y CB 0.251 38.725 38.460 0.022 0.000 0.980 402 Y HN 0.373 nan 8.280 nan 0.000 0.499 403 K N 0.331 120.646 120.400 -0.140 0.000 2.365 403 K HA 0.077 4.398 4.320 0.001 0.000 0.199 403 K C 2.030 178.540 176.600 -0.150 0.000 1.045 403 K CA 0.841 56.996 56.287 -0.219 0.000 0.962 403 K CB -0.502 31.970 32.500 -0.047 0.000 0.759 403 K HN 0.443 nan 8.250 nan 0.000 0.469 404 A N 1.155 123.924 122.820 -0.085 0.000 2.167 404 A HA -0.056 4.265 4.320 0.001 0.000 0.214 404 A C 1.637 179.192 177.584 -0.048 0.000 1.151 404 A CA 1.007 53.015 52.037 -0.047 0.000 0.735 404 A CB 0.022 19.015 19.000 -0.011 0.000 0.802 404 A HN 0.175 nan 8.150 nan 0.000 0.467 405 K N -0.573 119.772 120.400 -0.091 0.000 2.402 405 K HA 0.050 4.371 4.320 0.001 0.000 0.203 405 K C 1.611 178.145 176.600 -0.110 0.000 1.077 405 K CA 0.726 56.977 56.287 -0.061 0.000 1.051 405 K CB 0.469 32.958 32.500 -0.019 0.000 0.907 405 K HN 0.490 nan 8.250 nan 0.000 0.554 406 S N 0.297 115.876 115.700 -0.202 0.000 2.527 406 S HA 0.030 4.500 4.470 0.001 0.000 0.222 406 S C 0.625 175.156 174.600 -0.116 0.000 0.985 406 S CA 0.109 58.173 58.200 -0.226 0.000 0.921 406 S CB 0.123 63.094 63.200 -0.381 0.000 0.772 406 S HN 0.143 nan 8.310 nan 0.000 0.529 407 Q N 1.490 121.239 119.800 -0.084 0.000 2.394 407 Q HA 0.511 4.852 4.340 0.001 0.000 0.273 407 Q C -2.916 173.060 176.000 -0.041 0.000 1.089 407 Q CA -2.701 53.070 55.803 -0.053 0.000 0.812 407 Q CB 2.161 30.871 28.738 -0.047 0.000 1.353 407 Q HN 0.216 nan 8.270 nan 0.000 0.438 408 P HA 0.082 nan 4.420 nan 0.000 0.271 408 P C -0.787 176.492 177.300 -0.036 0.000 1.218 408 P CA 0.046 63.121 63.100 -0.041 0.000 0.780 408 P CB 0.764 32.440 31.700 -0.041 0.000 0.901 409 L N 2.072 123.271 121.223 -0.040 0.000 2.399 409 L HA 0.287 4.627 4.340 0.001 0.000 0.266 409 L C 1.097 177.941 176.870 -0.043 0.000 1.114 409 L CA -0.578 54.243 54.840 -0.031 0.000 0.804 409 L CB 0.080 42.132 42.059 -0.011 0.000 1.146 409 L HN 0.386 nan 8.230 nan 0.000 0.451 410 N N 1.141 119.825 118.700 -0.026 0.000 2.401 410 N HA 0.357 5.097 4.740 0.001 0.000 0.255 410 N C -0.265 175.230 175.510 -0.024 0.000 1.110 410 N CA -0.052 52.984 53.050 -0.023 0.000 0.949 410 N CB 0.885 39.368 38.487 -0.008 0.000 1.110 410 N HN 0.707 nan 8.380 nan 0.000 0.490 411 A N 3.527 126.324 122.820 -0.038 0.000 2.985 411 A HA 0.181 4.502 4.320 0.001 0.000 0.303 411 A C 0.562 178.130 177.584 -0.026 0.000 1.048 411 A CA -0.388 51.632 52.037 -0.030 0.000 1.016 411 A CB 0.140 19.109 19.000 -0.052 0.000 1.118 411 A HN 0.808 nan 8.150 nan 0.000 0.529 412 Q N -0.448 119.336 119.800 -0.027 0.000 2.319 412 Q HA 0.261 4.602 4.340 0.001 0.000 0.202 412 Q C 0.563 176.544 176.000 -0.031 0.000 0.896 412 Q CA -0.034 55.752 55.803 -0.027 0.000 0.942 412 Q CB 0.229 28.954 28.738 -0.023 0.000 1.083 412 Q HN 0.774 nan 8.270 nan 0.000 0.510 413 M N 0.111 119.684 119.600 -0.045 0.000 2.252 413 M HA 0.059 4.539 4.480 0.001 0.000 0.348 413 M C 0.661 176.938 176.300 -0.038 0.000 1.334 413 M CA 1.079 56.340 55.300 -0.065 0.000 1.071 413 M CB 0.354 32.871 32.600 -0.139 0.000 1.763 413 M HN 0.456 nan 8.290 nan 0.000 0.452 414 G N 3.777 112.568 108.800 -0.016 0.000 2.168 414 G HA2 -0.251 3.709 3.960 0.001 0.000 0.257 414 G HA3 -0.251 3.709 3.960 0.001 0.000 0.257 414 G C -0.254 174.641 174.900 -0.007 0.000 0.997 414 G CA -0.258 44.844 45.100 0.004 0.000 0.708 414 G HN 0.595 nan 8.290 nan 0.000 0.520 415 L N 0.723 121.937 121.223 -0.015 0.000 2.534 415 L HA 0.478 4.819 4.340 0.001 0.000 0.271 415 L C 1.752 178.614 176.870 -0.013 0.000 1.178 415 L CA 1.690 56.519 54.840 -0.018 0.000 0.907 415 L CB 0.085 42.132 42.059 -0.020 0.000 1.164 415 L HN 1.436 nan 8.230 nan 0.000 0.482 416 G N 4.258 113.049 108.800 -0.014 0.000 2.212 416 G HA2 -0.362 3.599 3.960 0.001 0.000 0.266 416 G HA3 -0.362 3.599 3.960 0.001 0.000 0.266 416 G C 1.315 176.217 174.900 0.003 0.000 0.978 416 G CA 0.643 45.739 45.100 -0.008 0.000 0.632 416 G HN 0.617 nan 8.290 nan 0.000 0.537 417 R N 0.243 120.747 120.500 0.006 0.000 2.310 417 R HA 0.264 4.605 4.340 0.001 0.000 0.202 417 R C 0.621 176.942 176.300 0.034 0.000 0.933 417 R CA 0.513 56.624 56.100 0.018 0.000 1.054 417 R CB 0.237 30.549 30.300 0.019 0.000 0.985 417 R HN 0.315 nan 8.270 nan 0.000 0.489 418 S N 1.500 117.216 115.700 0.028 0.000 2.499 418 S HA 0.144 4.614 4.470 0.001 0.000 0.279 418 S C -0.286 174.350 174.600 0.060 0.000 1.219 418 S CA -0.652 57.574 58.200 0.043 0.000 1.062 418 S CB 1.338 64.547 63.200 0.015 0.000 0.978 418 S HN 0.203 nan 8.310 nan 0.000 0.489 419 Q N 0.833 120.693 119.800 0.100 0.000 2.348 419 Q HA 0.587 4.927 4.340 0.001 0.000 0.271 419 Q C 0.527 176.617 176.000 0.151 0.000 1.067 419 Q CA -0.908 54.963 55.803 0.113 0.000 0.839 419 Q CB 0.960 29.771 28.738 0.122 0.000 1.354 419 Q HN 0.529 nan 8.270 nan 0.000 0.447 420 T N -2.580 112.056 114.554 0.137 0.000 3.035 420 T HA 0.155 4.505 4.350 0.001 0.000 0.259 420 T C 1.280 176.092 174.700 0.187 0.000 1.078 420 T CA 0.466 62.666 62.100 0.167 0.000 1.132 420 T CB -0.099 68.849 68.868 0.134 0.000 0.900 420 T HN 0.741 nan 8.240 nan 0.000 0.480 421 G N 0.607 109.501 108.800 0.156 0.000 3.440 421 G HA2 0.171 4.132 3.960 0.001 0.000 0.263 421 G HA3 0.171 4.132 3.960 0.001 0.000 0.263 421 G C -0.036 174.955 174.900 0.151 0.000 1.236 421 G CA -0.615 44.566 45.100 0.135 0.000 0.927 421 G HN 0.683 nan 8.290 nan 0.000 0.530 422 H N 1.689 120.839 119.070 0.133 0.000 3.094 422 H HA 0.076 4.632 4.556 0.001 0.000 0.320 422 H C -0.525 174.851 175.328 0.080 0.000 1.000 422 H CA -0.597 55.536 56.048 0.141 0.000 1.413 422 H CB 1.515 31.428 29.762 0.251 0.000 1.405 422 H HN 0.050 nan 8.280 nan 0.000 0.586 423 P HA -0.127 nan 4.420 nan 0.000 0.222 423 P C 0.163 177.449 177.300 -0.024 0.000 1.147 423 P CA 1.196 64.255 63.100 -0.067 0.000 0.790 423 P CB 0.603 32.214 31.700 -0.148 0.000 0.780 424 D N -1.219 119.232 120.400 0.085 0.000 2.525 424 D HA 0.098 4.739 4.640 0.001 0.000 0.248 424 D C 0.305 176.335 176.300 -0.450 0.000 1.000 424 D CA 0.546 54.349 54.000 -0.328 0.000 0.923 424 D CB 0.051 40.378 40.800 -0.787 0.000 1.101 424 D HN 0.213 nan 8.370 nan 0.000 0.493 425 F N 2.629 122.760 119.950 0.302 0.000 2.426 425 F HA 0.348 4.875 4.527 0.001 0.000 0.348 425 F C -2.036 173.897 175.800 0.222 0.000 1.124 425 F CA -2.375 55.730 58.000 0.175 0.000 1.008 425 F CB 1.784 40.952 39.000 0.279 0.000 1.139 425 F HN -0.262 nan 8.300 nan 0.000 0.452 426 P HA 0.348 nan 4.420 nan 0.000 0.272 426 P C 0.358 177.893 177.300 0.392 0.000 1.230 426 P CA 0.252 63.489 63.100 0.228 0.000 0.788 426 P CB 1.124 32.854 31.700 0.049 0.000 0.949 427 G N 1.090 110.117 108.800 0.378 0.000 2.660 427 G HA2 -0.206 3.754 3.960 0.001 0.000 0.247 427 G HA3 -0.206 3.754 3.960 0.001 0.000 0.247 427 G C -0.545 174.607 174.900 0.422 0.000 1.328 427 G CA -0.521 44.888 45.100 0.514 0.000 0.884 427 G HN 0.774 nan 8.290 nan 0.000 0.531 428 N N -0.328 118.570 118.700 0.329 0.000 2.405 428 N HA 0.451 5.192 4.740 0.001 0.000 0.260 428 N C -0.160 175.462 175.510 0.188 0.000 1.152 428 N CA 0.189 53.343 53.050 0.173 0.000 0.948 428 N CB 0.812 39.318 38.487 0.033 0.000 1.111 428 N HN 0.749 nan 8.380 nan 0.000 0.485 429 V N 2.137 122.174 119.914 0.204 0.000 2.604 429 V HA 0.842 4.962 4.120 0.001 0.000 0.305 429 V C 0.857 177.011 176.094 0.100 0.000 1.043 429 V CA -0.544 61.862 62.300 0.177 0.000 0.888 429 V CB 1.405 33.381 31.823 0.254 0.000 0.995 429 V HN 0.755 nan 8.190 nan 0.000 0.429 430 G N 1.756 110.561 108.800 0.007 0.000 3.243 430 G HA2 0.495 4.456 3.960 0.001 0.000 0.248 430 G HA3 0.495 4.456 3.960 0.001 0.000 0.248 430 G C -1.690 173.203 174.900 -0.011 0.000 1.267 430 G CA -0.564 44.550 45.100 0.024 0.000 0.906 430 G HN 0.425 nan 8.290 nan 0.000 0.592 431 Y N -0.284 119.936 120.300 -0.133 0.000 2.300 431 Y HA 0.389 4.939 4.550 0.001 0.000 0.328 431 Y C 1.557 177.281 175.900 -0.294 0.000 1.270 431 Y CA -0.234 57.755 58.100 -0.184 0.000 1.352 431 Y CB 1.715 40.114 38.460 -0.100 0.000 1.286 431 Y HN 0.251 nan 8.280 nan 0.000 0.536 432 V N 4.986 124.314 119.914 -0.977 0.000 2.407 432 V HA -0.229 3.891 4.120 0.001 0.000 0.248 432 V C -0.173 175.435 176.094 -0.809 0.000 1.055 432 V CA 1.531 63.225 62.300 -1.010 0.000 1.049 432 V CB -0.662 30.490 31.823 -1.118 0.000 0.662 432 V HN 0.634 nan 8.190 nan 0.000 0.455 433 Y N 1.139 120.960 120.300 -0.799 0.000 2.595 433 Y HA 0.715 5.266 4.550 0.001 0.000 0.347 433 Y C 0.287 176.038 175.900 -0.248 0.000 1.025 433 Y CA -0.556 57.314 58.100 -0.383 0.000 1.295 433 Y CB -0.130 38.192 38.460 -0.231 0.000 1.147 433 Y HN 0.271 nan 8.280 nan 0.000 0.515 434 A N 1.841 124.621 122.820 -0.067 0.000 2.610 434 A HA 0.732 5.053 4.320 0.001 0.000 0.291 434 A C -0.255 177.300 177.584 -0.049 0.000 1.086 434 A CA -0.903 51.100 52.037 -0.057 0.000 0.677 434 A CB 1.234 20.205 19.000 -0.048 0.000 1.278 434 A HN 0.579 nan 8.150 nan 0.000 0.414 435 E N -0.281 119.896 120.200 -0.038 0.000 2.812 435 E HA 0.092 4.442 4.350 0.001 0.000 0.211 435 E C 0.501 177.093 176.600 -0.014 0.000 0.986 435 E CA -0.129 56.265 56.400 -0.010 0.000 1.119 435 E CB 0.897 30.599 29.700 0.003 0.000 1.046 435 E HN 0.663 nan 8.360 nan 0.000 0.474 436 E N 1.524 121.701 120.200 -0.038 0.000 2.031 436 E HA -0.167 4.183 4.350 0.001 0.000 0.193 436 E C 1.924 178.478 176.600 -0.077 0.000 0.994 436 E CA 1.773 58.138 56.400 -0.057 0.000 0.800 436 E CB -0.089 29.570 29.700 -0.067 0.000 0.752 436 E HN 0.289 nan 8.360 nan 0.000 0.447 437 A N 0.762 123.531 122.820 -0.086 0.000 1.940 437 A HA -0.132 4.189 4.320 0.001 0.000 0.219 437 A C 2.425 179.972 177.584 -0.062 0.000 1.176 437 A CA 2.352 54.328 52.037 -0.101 0.000 0.631 437 A CB -1.069 17.892 19.000 -0.064 0.000 0.814 437 A HN 0.389 nan 8.150 nan 0.000 0.446 438 A N -0.188 122.628 122.820 -0.006 0.000 1.858 438 A HA -0.181 4.139 4.320 0.001 0.000 0.216 438 A C 2.241 179.897 177.584 0.120 0.000 1.190 438 A CA 1.600 53.669 52.037 0.054 0.000 0.617 438 A CB -0.525 18.563 19.000 0.146 0.000 0.827 438 A HN 0.547 nan 8.150 nan 0.000 0.443 439 R N -0.913 119.640 120.500 0.089 0.000 2.105 439 R HA -0.126 4.214 4.340 0.001 0.000 0.239 439 R C 2.355 178.684 176.300 0.047 0.000 1.135 439 R CA 1.163 57.313 56.100 0.083 0.000 0.967 439 R CB -0.663 29.639 30.300 0.004 0.000 0.861 439 R HN 0.558 nan 8.270 nan 0.000 0.442 440 G N 0.796 109.572 108.800 -0.040 0.000 2.418 440 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 440 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 440 G C 1.391 176.208 174.900 -0.138 0.000 1.158 440 G CA 0.569 45.612 45.100 -0.094 0.000 0.771 440 G HN 0.192 nan 8.290 nan 0.000 0.545 441 M N -0.794 118.701 119.600 -0.175 0.000 2.099 441 M HA -0.018 4.462 4.480 0.001 0.000 0.262 441 M C 2.428 178.565 176.300 -0.272 0.000 1.067 441 M CA 1.383 56.518 55.300 -0.275 0.000 1.124 441 M CB -0.126 32.313 32.600 -0.269 0.000 1.353 441 M HN 0.382 nan 8.290 nan 0.000 0.410 442 Y N -1.441 118.816 120.300 -0.072 0.000 2.242 442 Y HA -0.268 4.282 4.550 0.001 0.000 0.291 442 Y C 2.463 178.387 175.900 0.039 0.000 1.137 442 Y CA 1.720 59.782 58.100 -0.065 0.000 1.181 442 Y CB -0.658 37.712 38.460 -0.151 0.000 0.989 442 Y HN 0.448 nan 8.280 nan 0.000 0.527 443 H N -1.059 118.040 119.070 0.048 0.000 2.353 443 H HA -0.207 4.350 4.556 0.001 0.000 0.300 443 H C 2.137 177.392 175.328 -0.122 0.000 1.090 443 H CA 2.284 58.317 56.048 -0.025 0.000 1.327 443 H CB -0.253 29.474 29.762 -0.059 0.000 1.383 443 H HN 0.356 nan 8.280 nan 0.000 0.508 444 H N -1.273 117.552 119.070 -0.407 0.000 2.395 444 H HA -0.094 4.462 4.556 0.001 0.000 0.299 444 H C 2.019 176.993 175.328 -0.589 0.000 1.070 444 H CA 1.647 57.289 56.048 -0.677 0.000 1.356 444 H CB -0.556 28.618 29.762 -0.981 0.000 1.401 444 H HN 0.557 nan 8.280 nan 0.000 0.524 445 W N 0.597 121.513 121.300 -0.641 0.000 2.317 445 W HA -0.310 4.350 4.660 0.001 0.000 0.318 445 W C 2.360 178.703 176.519 -0.293 0.000 1.227 445 W CA 2.205 59.373 57.345 -0.296 0.000 1.269 445 W CB -0.422 29.015 29.460 -0.040 0.000 1.155 445 W HN 0.224 nan 8.180 nan 0.000 0.484 446 M N 1.246 120.778 119.600 -0.113 0.000 2.082 446 M HA -0.246 4.234 4.480 0.001 0.000 0.258 446 M C 2.006 178.020 176.300 -0.476 0.000 1.069 446 M CA 2.123 57.242 55.300 -0.301 0.000 1.102 446 M CB -1.015 31.561 32.600 -0.040 0.000 1.336 446 M HN 0.156 nan 8.290 nan 0.000 0.404 447 R N -0.487 119.685 120.500 -0.547 0.000 2.073 447 R HA -0.132 4.208 4.340 0.001 0.000 0.234 447 R C 2.311 178.279 176.300 -0.554 0.000 1.134 447 R CA 1.900 57.676 56.100 -0.538 0.000 0.952 447 R CB -0.422 29.522 30.300 -0.594 0.000 0.850 447 R HN 0.487 nan 8.270 nan 0.000 0.433 448 M N -0.195 118.987 119.600 -0.696 0.000 2.202 448 M HA -0.156 4.325 4.480 0.001 0.000 0.262 448 M C 2.118 178.111 176.300 -0.512 0.000 1.063 448 M CA 1.400 56.348 55.300 -0.586 0.000 1.097 448 M CB -0.155 32.154 32.600 -0.485 0.000 1.382 448 M HN 0.155 nan 8.290 nan 0.000 0.413 449 M N -0.669 118.559 119.600 -0.620 0.000 2.419 449 M HA -0.040 4.441 4.480 0.001 0.000 0.264 449 M C 2.046 178.102 176.300 -0.406 0.000 1.082 449 M CA 1.325 56.268 55.300 -0.594 0.000 1.119 449 M CB -0.659 31.370 32.600 -0.951 0.000 1.398 449 M HN 0.322 nan 8.290 nan 0.000 0.453 450 S N -1.634 113.847 115.700 -0.365 0.000 2.520 450 S HA 0.179 4.649 4.470 0.001 0.000 0.219 450 S C 0.428 174.903 174.600 -0.209 0.000 1.028 450 S CA -0.444 57.609 58.200 -0.244 0.000 0.921 450 S CB 0.264 63.341 63.200 -0.204 0.000 0.844 450 S HN 0.382 nan 8.310 nan 0.000 0.495 451 E N 3.269 123.314 120.200 -0.258 0.000 2.070 451 E HA 0.271 4.622 4.350 0.001 0.000 0.261 451 E C -2.041 174.395 176.600 -0.273 0.000 0.926 451 E CA -2.278 53.986 56.400 -0.226 0.000 0.760 451 E CB 1.392 30.963 29.700 -0.215 0.000 1.133 451 E HN 0.266 nan 8.360 nan 0.000 0.420 452 P HA -0.060 nan 4.420 nan 0.000 0.233 452 P C 0.111 177.280 177.300 -0.219 0.000 1.167 452 P CA 0.475 63.453 63.100 -0.204 0.000 0.770 452 P CB 0.585 32.210 31.700 -0.126 0.000 0.837 453 S N -1.369 114.210 115.700 -0.202 0.000 2.521 453 S HA 0.307 4.778 4.470 0.001 0.000 0.295 453 S C 0.083 174.612 174.600 -0.118 0.000 1.098 453 S CA -0.671 57.455 58.200 -0.123 0.000 0.999 453 S CB 0.491 63.674 63.200 -0.029 0.000 1.034 453 S HN -0.012 nan 8.310 nan 0.000 0.483 454 W N 2.805 124.129 121.300 0.040 0.000 2.425 454 W HA -0.051 4.609 4.660 0.001 0.000 0.277 454 W C 2.363 178.910 176.519 0.046 0.000 1.231 454 W CA 0.782 58.164 57.345 0.063 0.000 1.248 454 W CB -0.166 29.334 29.460 0.066 0.000 1.117 454 W HN 0.899 nan 8.180 nan 0.000 0.568 455 A N 0.326 123.283 122.820 0.228 0.000 1.927 455 A HA -0.341 3.979 4.320 0.001 0.000 0.220 455 A C 1.961 179.612 177.584 0.113 0.000 1.185 455 A CA 3.031 55.151 52.037 0.138 0.000 0.639 455 A CB -1.406 17.646 19.000 0.087 0.000 0.820 455 A HN 0.353 nan 8.150 nan 0.000 0.451 456 T N -3.748 110.858 114.554 0.087 0.000 3.051 456 T HA 0.242 4.593 4.350 0.001 0.000 0.255 456 T C 1.745 176.513 174.700 0.114 0.000 1.085 456 T CA 0.867 63.009 62.100 0.069 0.000 1.109 456 T CB -0.111 68.767 68.868 0.017 0.000 0.921 456 T HN 0.253 nan 8.240 nan 0.000 0.488 457 L N 0.795 122.104 121.223 0.143 0.000 2.249 457 L HA 0.280 4.621 4.340 0.001 0.000 0.207 457 L C 1.331 178.559 176.870 0.596 0.000 1.090 457 L CA 0.104 55.080 54.840 0.227 0.000 0.802 457 L CB -0.095 41.868 42.059 -0.159 0.000 0.947 457 L HN 0.366 nan 8.230 nan 0.000 0.453 458 K N 1.170 121.887 120.400 0.529 0.000 2.336 458 K HA 0.160 4.480 4.320 0.001 0.000 0.262 458 K C -2.322 174.149 176.600 -0.216 0.000 0.992 458 K CA -1.351 55.063 56.287 0.211 0.000 0.927 458 K CB -0.458 32.122 32.500 0.133 0.000 0.956 458 K HN -0.117 nan 8.250 nan 0.000 0.495 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.612 63.100 -0.813 0.000 0.800 459 P CB 0.000 31.209 31.700 -0.818 0.000 0.726