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 1aom_1_A DATA FIRST_RESID 129 DATA SEQUENCE LDPAAPPEFG MKEMRESWKV HVAPEDRPTQ QMNDWDLENL FSVTLRDAGQ DATA SEQUENCE IALIDGSTYE IKTVLDTGYA VHISRLSASG RYLFVIGRDG KVNMIDLWMK DATA SEQUENCE EPTTVAEIKI GSEARSIETS KMEGWEDKYA IAGAYWPPQY VIMDGETLEP DATA SEQUENCE KKIQSTRGMT YDEQEYHPEP RVAAILASHY RPEFIVNVKE TGKILLVDYT DATA SEQUENCE DLNNLKTTEI SAERFLHDGG LDGSHRYFIT AANARNKLVV IDTKEGKLVA DATA SEQUENCE IEDTGGQTPH PGRGANFVHP TFGPVWATSH MGDDSVALIG TDPEGHPDNA DATA SEQUENCE WKILDSFPAL GGGSLFIKTH PNSQYLYVDA TLNPEAEISG SVAVFDIKAM DATA SEQUENCE TGDGSDPEFK TLPIAEWAGI TEGQPRVVQG EFNKDGTEVW FSVWNGKDQE DATA SEQUENCE SALVVVDDKT LELKHVIKDE RLVTPTGKFN VYNTMTDTY 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 129 L HA 0.000 nan 4.340 nan 0.000 0.249 129 L C 0.000 176.867 176.870 -0.005 0.000 1.165 129 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 129 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 130 D N 3.351 123.749 120.400 -0.003 0.000 2.383 130 D HA 0.254 4.895 4.640 0.002 0.000 0.252 130 D C -1.983 174.313 176.300 -0.007 0.000 1.166 130 D CA -0.538 53.460 54.000 -0.003 0.000 0.879 130 D CB 0.850 41.651 40.800 0.001 0.000 1.164 130 D HN 0.271 nan 8.370 nan 0.000 0.462 131 P HA 0.225 nan 4.420 nan 0.000 0.276 131 P C -1.032 176.257 177.300 -0.018 0.000 1.230 131 P CA -0.514 62.573 63.100 -0.022 0.000 0.776 131 P CB 0.913 32.595 31.700 -0.030 0.000 0.888 132 A N 3.107 125.912 122.820 -0.025 0.000 2.309 132 A HA 0.546 4.867 4.320 0.002 0.000 0.290 132 A C 0.639 178.203 177.584 -0.033 0.000 1.206 132 A CA -0.550 51.478 52.037 -0.015 0.000 0.850 132 A CB 0.013 19.007 19.000 -0.010 0.000 1.118 132 A HN 0.706 nan 8.150 nan 0.000 0.523 133 A N 4.867 127.685 122.820 -0.004 0.000 2.520 133 A HA 0.514 4.835 4.320 0.002 0.000 0.245 133 A C -1.875 175.712 177.584 0.005 0.000 1.072 133 A CA -0.752 51.284 52.037 -0.001 0.000 0.761 133 A CB -0.721 18.343 19.000 0.108 0.000 1.004 133 A HN 0.693 nan 8.150 nan 0.000 0.499 134 P HA 0.302 nan 4.420 nan 0.000 0.271 134 P C -2.388 175.060 177.300 0.246 0.000 1.233 134 P CA -0.718 62.352 63.100 -0.050 0.000 0.789 134 P CB -0.249 31.192 31.700 -0.433 0.000 0.951 135 P HA 0.098 nan 4.420 nan 0.000 0.272 135 P C -0.081 177.469 177.300 0.417 0.000 1.223 135 P CA 0.110 63.381 63.100 0.284 0.000 0.784 135 P CB 0.442 32.272 31.700 0.215 0.000 0.923 136 E N 0.711 121.072 120.200 0.269 0.000 2.351 136 E HA 0.349 4.700 4.350 0.002 0.000 0.255 136 E C -0.878 175.856 176.600 0.223 0.000 1.188 136 E CA -0.128 56.384 56.400 0.186 0.000 0.940 136 E CB 0.441 30.188 29.700 0.078 0.000 1.094 136 E HN 0.328 nan 8.360 nan 0.000 0.474 137 F N 0.173 120.112 119.950 -0.018 0.000 3.094 137 F HA 0.384 4.912 4.527 0.002 0.000 0.385 137 F C 0.131 175.905 175.800 -0.043 0.000 1.231 137 F CA -0.314 57.682 58.000 -0.007 0.000 1.207 137 F CB 0.704 39.707 39.000 0.005 0.000 1.703 137 F HN 0.417 nan 8.300 nan 0.000 0.610 138 G N 2.480 111.179 108.800 -0.168 0.000 2.702 138 G HA2 0.267 4.229 3.960 0.002 0.000 0.254 138 G HA3 0.267 4.229 3.960 0.002 0.000 0.254 138 G C 0.726 175.528 174.900 -0.163 0.000 1.380 138 G CA -0.528 44.499 45.100 -0.122 0.000 1.042 138 G HN 0.534 nan 8.290 nan 0.000 0.557 139 M N -0.240 119.292 119.600 -0.114 0.000 2.082 139 M HA -0.048 4.433 4.480 0.002 0.000 0.258 139 M C 2.343 178.579 176.300 -0.107 0.000 1.069 139 M CA 1.981 57.221 55.300 -0.100 0.000 1.102 139 M CB -0.493 32.059 32.600 -0.080 0.000 1.336 139 M HN 0.613 nan 8.290 nan 0.000 0.404 140 K N -0.656 119.674 120.400 -0.118 0.000 2.032 140 K HA -0.226 4.095 4.320 0.002 0.000 0.209 140 K C 1.701 178.207 176.600 -0.157 0.000 1.048 140 K CA 2.011 58.235 56.287 -0.104 0.000 0.927 140 K CB -0.064 32.380 32.500 -0.093 0.000 0.712 140 K HN 0.313 nan 8.250 nan 0.000 0.441 141 E N 0.407 120.412 120.200 -0.325 0.000 2.047 141 E HA -0.146 4.205 4.350 0.002 0.000 0.191 141 E C 1.995 178.361 176.600 -0.389 0.000 0.987 141 E CA 1.619 57.680 56.400 -0.565 0.000 0.799 141 E CB -0.109 28.794 29.700 -1.329 0.000 0.752 141 E HN 0.323 nan 8.360 nan 0.000 0.449 142 M N 0.016 119.457 119.600 -0.265 0.000 2.080 142 M HA -0.161 4.321 4.480 0.002 0.000 0.260 142 M C 2.251 178.622 176.300 0.118 0.000 1.068 142 M CA 1.561 56.911 55.300 0.083 0.000 1.109 142 M CB -0.307 32.336 32.600 0.073 0.000 1.342 142 M HN 0.002 nan 8.290 nan 0.000 0.405 143 R N 0.187 120.730 120.500 0.070 0.000 2.120 143 R HA -0.139 4.203 4.340 0.002 0.000 0.234 143 R C 1.925 178.350 176.300 0.208 0.000 1.123 143 R CA 1.269 57.488 56.100 0.199 0.000 0.975 143 R CB -0.312 30.075 30.300 0.144 0.000 0.866 143 R HN 0.539 nan 8.270 nan 0.000 0.446 144 E N 0.076 120.335 120.200 0.099 0.000 2.150 144 E HA -0.123 4.228 4.350 0.002 0.000 0.193 144 E C 1.891 178.561 176.600 0.117 0.000 0.985 144 E CA 1.486 57.934 56.400 0.079 0.000 0.814 144 E CB 0.081 29.796 29.700 0.026 0.000 0.752 144 E HN 0.314 nan 8.360 nan 0.000 0.466 145 S N -0.102 115.700 115.700 0.170 0.000 2.528 145 S HA -0.077 4.394 4.470 0.002 0.000 0.219 145 S C 0.383 175.119 174.600 0.226 0.000 0.985 145 S CA -0.522 57.798 58.200 0.201 0.000 0.914 145 S CB -0.221 63.143 63.200 0.274 0.000 0.776 145 S HN 0.313 nan 8.310 nan 0.000 0.526 146 W N 3.982 125.300 121.300 0.031 0.000 2.529 146 W HA 0.441 5.102 4.660 0.002 0.000 0.319 146 W C -0.636 175.858 176.519 -0.042 0.000 1.362 146 W CA -1.156 56.186 57.345 -0.005 0.000 1.348 146 W CB -0.149 29.307 29.460 -0.006 0.000 1.403 146 W HN 0.047 nan 8.180 nan 0.000 0.519 147 K N 5.318 125.566 120.400 -0.252 0.000 2.426 147 K HA 0.432 4.753 4.320 0.002 0.000 0.254 147 K C -1.355 174.840 176.600 -0.674 0.000 0.936 147 K CA -1.043 54.957 56.287 -0.477 0.000 0.801 147 K CB 2.279 34.619 32.500 -0.267 0.000 1.139 147 K HN 0.053 nan 8.250 nan 0.000 0.424 148 V N 4.895 124.409 119.914 -0.666 0.000 2.304 148 V HA 0.081 4.202 4.120 0.002 0.000 0.269 148 V C 0.775 176.681 176.094 -0.314 0.000 1.036 148 V CA -0.556 61.467 62.300 -0.461 0.000 0.840 148 V CB 0.443 32.036 31.823 -0.382 0.000 1.036 148 V HN 0.800 nan 8.190 nan 0.000 0.466 149 H N 3.161 122.181 119.070 -0.084 0.000 2.395 149 H HA 0.118 4.675 4.556 0.002 0.000 0.299 149 H C 0.400 175.702 175.328 -0.044 0.000 1.070 149 H CA 0.978 56.992 56.048 -0.057 0.000 1.356 149 H CB 0.507 30.251 29.762 -0.030 0.000 1.401 149 H HN 0.397 nan 8.280 nan 0.000 0.524 150 V N 1.158 121.108 119.914 0.060 0.000 2.447 150 V HA 0.488 4.609 4.120 0.002 0.000 0.292 150 V C 0.114 176.210 176.094 0.004 0.000 1.021 150 V CA -1.091 61.230 62.300 0.034 0.000 0.850 150 V CB 1.305 33.159 31.823 0.052 0.000 1.005 150 V HN 0.362 nan 8.190 nan 0.000 0.426 151 A N 6.384 129.199 122.820 -0.009 0.000 2.483 151 A HA 0.495 4.817 4.320 0.002 0.000 0.238 151 A C -1.250 176.340 177.584 0.011 0.000 1.070 151 A CA -0.723 51.307 52.037 -0.012 0.000 0.770 151 A CB 0.071 19.060 19.000 -0.017 0.000 1.008 151 A HN 0.665 nan 8.150 nan 0.000 0.497 152 P HA -0.202 nan 4.420 nan 0.000 0.216 152 P C 0.762 178.084 177.300 0.038 0.000 1.154 152 P CA 1.882 65.000 63.100 0.030 0.000 0.865 152 P CB 0.084 31.794 31.700 0.018 0.000 0.789 153 E N -0.859 119.356 120.200 0.025 0.000 2.265 153 E HA -0.150 4.202 4.350 0.002 0.000 0.196 153 E C 1.173 177.789 176.600 0.027 0.000 0.996 153 E CA 1.069 57.484 56.400 0.025 0.000 0.832 153 E CB -0.793 28.916 29.700 0.015 0.000 0.756 153 E HN 0.368 nan 8.360 nan 0.000 0.491 154 D N 0.001 120.417 120.400 0.027 0.000 2.349 154 D HA 0.067 4.708 4.640 0.002 0.000 0.214 154 D C 0.238 176.562 176.300 0.039 0.000 1.063 154 D CA 0.113 54.129 54.000 0.027 0.000 0.847 154 D CB 0.285 41.096 40.800 0.018 0.000 0.933 154 D HN 0.113 nan 8.370 nan 0.000 0.513 155 R N 1.456 121.990 120.500 0.056 0.000 2.543 155 R HA 0.365 4.707 4.340 0.002 0.000 0.268 155 R C -2.062 174.293 176.300 0.092 0.000 1.067 155 R CA -1.337 54.810 56.100 0.078 0.000 1.142 155 R CB 0.132 30.496 30.300 0.108 0.000 1.110 155 R HN -0.030 nan 8.270 nan 0.000 0.549 156 P HA 0.009 nan 4.420 nan 0.000 0.272 156 P C 0.084 177.510 177.300 0.210 0.000 1.240 156 P CA -0.066 63.108 63.100 0.125 0.000 0.791 156 P CB 0.660 32.423 31.700 0.105 0.000 0.978 157 T N -3.451 111.196 114.554 0.155 0.000 3.069 157 T HA 0.147 4.499 4.350 0.002 0.000 0.252 157 T C 0.601 175.405 174.700 0.173 0.000 1.053 157 T CA -0.111 62.108 62.100 0.198 0.000 0.964 157 T CB -0.161 68.763 68.868 0.094 0.000 1.005 157 T HN 0.684 nan 8.240 nan 0.000 0.532 158 Q N -0.301 119.457 119.800 -0.069 0.000 2.633 158 Q HA 0.335 4.676 4.340 0.002 0.000 0.289 158 Q C -1.405 174.077 176.000 -0.863 0.000 0.940 158 Q CA -1.186 54.189 55.803 -0.712 0.000 0.785 158 Q CB 0.974 29.456 28.738 -0.427 0.000 1.467 158 Q HN 0.140 nan 8.270 nan 0.000 0.401 159 Q N 1.097 120.061 119.800 -1.392 0.000 2.274 159 Q HA 0.077 4.418 4.340 0.002 0.000 0.280 159 Q C -0.160 175.571 176.000 -0.447 0.000 1.047 159 Q CA 0.545 55.772 55.803 -0.960 0.000 0.907 159 Q CB 0.499 28.721 28.738 -0.860 0.000 1.171 159 Q HN 0.757 nan 8.270 nan 0.000 0.381 160 M N 2.608 122.037 119.600 -0.284 0.000 2.333 160 M HA 0.118 4.599 4.480 0.002 0.000 0.257 160 M C -0.323 175.860 176.300 -0.194 0.000 1.078 160 M CA -0.184 54.999 55.300 -0.194 0.000 1.005 160 M CB 0.170 32.695 32.600 -0.125 0.000 1.444 160 M HN 0.532 nan 8.290 nan 0.000 0.496 161 N N -0.341 118.199 118.700 -0.268 0.000 2.518 161 N HA 0.234 4.976 4.740 0.002 0.000 0.284 161 N C -0.352 175.055 175.510 -0.172 0.000 1.230 161 N CA -0.668 52.200 53.050 -0.303 0.000 0.941 161 N CB 0.462 38.506 38.487 -0.738 0.000 1.219 161 N HN -0.052 nan 8.380 nan 0.000 0.560 162 D N -2.074 118.328 120.400 0.003 0.000 2.424 162 D HA 0.091 4.732 4.640 0.002 0.000 0.220 162 D C -0.794 175.671 176.300 0.274 0.000 1.150 162 D CA -0.540 53.524 54.000 0.107 0.000 0.831 162 D CB -0.343 40.519 40.800 0.103 0.000 0.981 162 D HN 0.366 nan 8.370 nan 0.000 0.500 163 W N 1.079 122.374 121.300 -0.008 0.000 2.126 163 W HA 0.314 4.976 4.660 0.004 0.000 0.346 163 W C 0.791 177.315 176.519 0.008 0.000 1.279 163 W CA -1.003 56.347 57.345 0.009 0.000 1.259 163 W CB -0.015 29.462 29.460 0.028 0.000 1.133 163 W HN -0.108 nan 8.180 nan 0.000 0.592 164 D N 2.095 122.643 120.400 0.246 0.000 2.494 164 D HA 0.123 4.764 4.640 0.002 0.000 0.217 164 D C 1.242 177.651 176.300 0.182 0.000 1.153 164 D CA 0.047 54.136 54.000 0.149 0.000 0.954 164 D CB 0.137 40.988 40.800 0.085 0.000 1.034 164 D HN 0.278 nan 8.370 nan 0.000 0.518 165 L N 1.989 123.332 121.223 0.201 0.000 2.012 165 L HA -0.177 4.165 4.340 0.002 0.000 0.210 165 L C 2.028 178.995 176.870 0.161 0.000 1.073 165 L CA 1.183 56.149 54.840 0.210 0.000 0.748 165 L CB -0.240 41.940 42.059 0.202 0.000 0.891 165 L HN 0.378 nan 8.230 nan 0.000 0.431 166 E N -0.279 120.009 120.200 0.146 0.000 2.268 166 E HA -0.195 4.156 4.350 0.002 0.000 0.195 166 E C 1.199 177.860 176.600 0.100 0.000 0.995 166 E CA 0.744 57.239 56.400 0.158 0.000 0.836 166 E CB -0.088 29.735 29.700 0.205 0.000 0.763 166 E HN 0.341 nan 8.360 nan 0.000 0.491 167 N N 0.259 119.004 118.700 0.074 0.000 2.230 167 N HA 0.029 4.770 4.740 0.002 0.000 0.202 167 N C -0.414 175.142 175.510 0.077 0.000 1.119 167 N CA -0.140 52.940 53.050 0.051 0.000 0.851 167 N CB 0.306 38.836 38.487 0.072 0.000 0.990 167 N HN -0.022 nan 8.380 nan 0.000 0.497 168 L N 0.530 121.799 121.223 0.076 0.000 2.452 168 L HA 0.367 4.708 4.340 0.002 0.000 0.267 168 L C -0.842 176.033 176.870 0.008 0.000 1.188 168 L CA 0.230 55.145 54.840 0.125 0.000 0.821 168 L CB 0.198 42.358 42.059 0.170 0.000 1.102 168 L HN -0.061 nan 8.230 nan 0.000 0.470 169 F N 2.125 122.012 119.950 -0.106 0.000 2.467 169 F HA 0.375 4.902 4.527 0.000 0.000 0.336 169 F C 0.278 176.056 175.800 -0.036 0.000 1.123 169 F CA -0.408 57.480 58.000 -0.187 0.000 0.964 169 F CB 1.890 40.580 39.000 -0.516 0.000 1.136 169 F HN 0.370 nan 8.300 nan 0.000 0.447 170 S N 3.555 119.349 115.700 0.156 0.000 2.420 170 S HA 0.641 5.112 4.470 0.002 0.000 0.313 170 S C -0.949 173.763 174.600 0.187 0.000 1.079 170 S CA -0.481 57.825 58.200 0.176 0.000 1.104 170 S CB 0.109 63.414 63.200 0.175 0.000 0.969 170 S HN 0.358 nan 8.310 nan 0.000 0.471 171 V N 5.494 125.497 119.914 0.149 0.000 2.398 171 V HA 0.374 4.495 4.120 0.002 0.000 0.286 171 V C 0.527 176.661 176.094 0.067 0.000 1.026 171 V CA -0.759 61.602 62.300 0.101 0.000 0.868 171 V CB 1.682 33.572 31.823 0.113 0.000 0.982 171 V HN 0.841 nan 8.190 nan 0.000 0.443 172 T N 6.768 121.338 114.554 0.027 0.000 2.814 172 T HA 0.377 4.728 4.350 0.002 0.000 0.297 172 T C 0.160 174.828 174.700 -0.055 0.000 0.956 172 T CA 0.058 62.149 62.100 -0.016 0.000 1.123 172 T CB 0.092 68.923 68.868 -0.061 0.000 0.902 172 T HN 0.404 nan 8.240 nan 0.000 0.528 173 L N 4.591 125.792 121.223 -0.038 0.000 2.494 173 L HA 0.369 4.710 4.340 0.002 0.000 0.251 173 L C 1.887 178.712 176.870 -0.075 0.000 1.119 173 L CA -0.606 54.214 54.840 -0.033 0.000 1.026 173 L CB 0.140 42.203 42.059 0.007 0.000 1.370 173 L HN 0.682 nan 8.230 nan 0.000 0.426 174 R N 1.116 121.539 120.500 -0.128 0.000 2.196 174 R HA -0.248 4.094 4.340 0.002 0.000 0.234 174 R C 0.955 177.084 176.300 -0.285 0.000 1.113 174 R CA 2.728 58.711 56.100 -0.196 0.000 0.899 174 R CB 0.119 30.311 30.300 -0.181 0.000 0.863 174 R HN 0.559 nan 8.270 nan 0.000 0.430 175 D N -0.754 119.575 120.400 -0.118 0.000 2.350 175 D HA -0.034 4.607 4.640 0.002 0.000 0.216 175 D C 1.177 177.523 176.300 0.077 0.000 0.968 175 D CA 1.088 55.073 54.000 -0.025 0.000 0.894 175 D CB 0.077 40.976 40.800 0.164 0.000 0.909 175 D HN 0.445 nan 8.370 nan 0.000 0.520 176 A N -0.132 122.701 122.820 0.022 0.000 2.178 176 A HA 0.427 4.749 4.320 0.002 0.000 0.211 176 A C 1.742 179.369 177.584 0.072 0.000 1.157 176 A CA 0.692 52.772 52.037 0.073 0.000 0.780 176 A CB -0.292 18.741 19.000 0.055 0.000 0.828 176 A HN 0.193 nan 8.150 nan 0.000 0.476 177 G N -0.615 108.175 108.800 -0.016 0.000 2.272 177 G HA2 -0.219 3.743 3.960 0.002 0.000 0.280 177 G HA3 -0.219 3.743 3.960 0.002 0.000 0.280 177 G C -0.157 174.767 174.900 0.039 0.000 1.067 177 G CA 0.656 45.770 45.100 0.022 0.000 0.902 177 G HN 0.686 nan 8.290 nan 0.000 0.500 178 Q N -1.430 118.379 119.800 0.014 0.000 2.626 178 Q HA 0.780 5.121 4.340 0.002 0.000 0.300 178 Q C 0.036 176.053 176.000 0.028 0.000 0.988 178 Q CA -0.905 54.919 55.803 0.035 0.000 0.761 178 Q CB 2.284 31.049 28.738 0.045 0.000 1.494 178 Q HN 0.763 nan 8.270 nan 0.000 0.439 179 I N -2.561 118.039 120.570 0.049 0.000 2.865 179 I HA 0.953 5.125 4.170 0.002 0.000 0.302 179 I C -1.316 174.846 176.117 0.075 0.000 1.140 179 I CA -1.153 60.183 61.300 0.061 0.000 1.021 179 I CB 2.245 40.291 38.000 0.076 0.000 1.233 179 I HN 0.574 nan 8.210 nan 0.000 0.427 180 A N 5.732 128.602 122.820 0.084 0.000 2.342 180 A HA 0.805 5.126 4.320 0.002 0.000 0.323 180 A C -0.848 176.804 177.584 0.113 0.000 1.125 180 A CA -0.657 51.434 52.037 0.090 0.000 0.785 180 A CB 1.201 20.251 19.000 0.083 0.000 1.221 180 A HN 0.753 nan 8.150 nan 0.000 0.463 181 L N 3.682 124.969 121.223 0.106 0.000 2.262 181 L HA 0.464 4.806 4.340 0.002 0.000 0.288 181 L C -0.759 176.139 176.870 0.048 0.000 1.035 181 L CA -0.037 54.874 54.840 0.118 0.000 0.820 181 L CB 0.700 42.870 42.059 0.184 0.000 1.204 181 L HN 0.565 nan 8.230 nan 0.000 0.424 182 I N 2.297 122.938 120.570 0.117 0.000 2.433 182 I HA 0.216 4.387 4.170 0.002 0.000 0.292 182 I C 0.055 176.261 176.117 0.147 0.000 1.001 182 I CA -0.691 60.689 61.300 0.132 0.000 1.119 182 I CB 2.157 40.327 38.000 0.282 0.000 1.289 182 I HN 0.517 nan 8.210 nan 0.000 0.438 183 D N 4.753 125.175 120.400 0.037 0.000 2.434 183 D HA 0.005 4.647 4.640 0.002 0.000 0.252 183 D C 1.169 177.548 176.300 0.132 0.000 1.185 183 D CA 0.300 54.309 54.000 0.013 0.000 0.886 183 D CB 1.785 42.513 40.800 -0.119 0.000 1.148 183 D HN 0.815 nan 8.370 nan 0.000 0.483 184 G N 2.411 111.337 108.800 0.209 0.000 2.509 184 G HA2 -0.192 3.770 3.960 0.002 0.000 0.218 184 G HA3 -0.192 3.770 3.960 0.002 0.000 0.218 184 G C 1.333 176.301 174.900 0.114 0.000 1.124 184 G CA 0.951 46.252 45.100 0.334 0.000 0.776 184 G HN 0.540 nan 8.290 nan 0.000 0.547 185 S N -0.616 114.996 115.700 -0.147 0.000 2.545 185 S HA -0.020 4.451 4.470 0.002 0.000 0.232 185 S C 2.137 176.272 174.600 -0.776 0.000 1.070 185 S CA 1.163 59.151 58.200 -0.353 0.000 0.923 185 S CB -0.106 63.002 63.200 -0.154 0.000 0.806 185 S HN 0.347 nan 8.310 nan 0.000 0.506 186 T N -2.645 111.548 114.554 -0.603 0.000 3.037 186 T HA 0.166 4.517 4.350 0.002 0.000 0.251 186 T C 0.480 174.827 174.700 -0.589 0.000 1.079 186 T CA 0.445 62.216 62.100 -0.548 0.000 1.067 186 T CB -0.727 67.986 68.868 -0.257 0.000 0.948 186 T HN 0.367 nan 8.240 nan 0.000 0.496 187 Y N 0.629 120.858 120.300 -0.118 0.000 4.841 187 Y HA -0.182 4.367 4.550 -0.002 0.000 0.242 187 Y C 0.144 175.993 175.900 -0.086 0.000 1.002 187 Y CA -0.244 57.769 58.100 -0.145 0.000 2.011 187 Y CB -2.935 35.272 38.460 -0.421 0.000 1.554 187 Y HN 0.474 nan 8.280 nan 0.000 0.618 188 E N 1.146 121.329 120.200 -0.029 0.000 2.344 188 E HA 0.354 4.706 4.350 0.002 0.000 0.270 188 E C 0.228 176.797 176.600 -0.051 0.000 1.021 188 E CA -0.427 55.946 56.400 -0.045 0.000 0.887 188 E CB 0.708 30.345 29.700 -0.105 0.000 0.997 188 E HN 0.248 nan 8.360 nan 0.000 0.429 189 I N 4.856 125.408 120.570 -0.029 0.000 2.406 189 I HA -0.060 4.112 4.170 0.002 0.000 0.293 189 I C 1.330 177.377 176.117 -0.117 0.000 1.101 189 I CA -0.141 61.139 61.300 -0.033 0.000 1.334 189 I CB 0.335 38.340 38.000 0.009 0.000 1.421 189 I HN 0.365 nan 8.210 nan 0.000 0.513 190 K N 3.076 123.328 120.400 -0.247 0.000 2.155 190 K HA 0.028 4.350 4.320 0.002 0.000 0.203 190 K C 0.811 177.288 176.600 -0.205 0.000 1.052 190 K CA 0.728 56.726 56.287 -0.482 0.000 0.948 190 K CB -0.052 31.692 32.500 -1.261 0.000 0.728 190 K HN 0.657 nan 8.250 nan 0.000 0.448 191 T N -0.854 113.668 114.554 -0.054 0.000 2.907 191 T HA 0.323 4.674 4.350 0.002 0.000 0.344 191 T C -1.972 172.781 174.700 0.088 0.000 1.675 191 T CA -0.687 61.466 62.100 0.089 0.000 1.076 191 T CB 1.336 70.359 68.868 0.259 0.000 1.483 191 T HN -0.241 nan 8.240 nan 0.000 0.487 192 V N 4.844 124.810 119.914 0.086 0.000 2.444 192 V HA 0.610 4.732 4.120 0.002 0.000 0.294 192 V C -0.377 175.766 176.094 0.082 0.000 1.022 192 V CA -0.652 61.694 62.300 0.076 0.000 0.850 192 V CB 1.309 33.168 31.823 0.060 0.000 0.992 192 V HN 0.761 nan 8.190 nan 0.000 0.426 193 L N 3.544 124.817 121.223 0.083 0.000 2.346 193 L HA 0.620 4.961 4.340 0.002 0.000 0.274 193 L C -0.379 176.530 176.870 0.065 0.000 1.007 193 L CA -0.847 54.038 54.840 0.076 0.000 0.818 193 L CB 1.978 44.088 42.059 0.086 0.000 1.284 193 L HN 0.479 nan 8.230 nan 0.000 0.424 194 D N 1.472 121.907 120.400 0.058 0.000 2.350 194 D HA 0.359 5.000 4.640 0.002 0.000 0.249 194 D C 0.240 176.579 176.300 0.065 0.000 1.119 194 D CA 0.288 54.324 54.000 0.059 0.000 0.886 194 D CB 1.735 42.566 40.800 0.053 0.000 1.195 194 D HN 0.686 nan 8.370 nan 0.000 0.437 195 T N -1.766 112.829 114.554 0.068 0.000 2.591 195 T HA 0.638 4.990 4.350 0.002 0.000 0.274 195 T C 0.514 175.265 174.700 0.086 0.000 0.945 195 T CA -0.985 61.158 62.100 0.072 0.000 1.087 195 T CB 0.793 69.696 68.868 0.058 0.000 1.416 195 T HN 0.220 nan 8.240 nan 0.000 0.514 196 G N -0.686 108.164 108.800 0.085 0.000 2.572 196 G HA2 0.428 4.389 3.960 0.002 0.000 0.261 196 G HA3 0.428 4.389 3.960 0.002 0.000 0.261 196 G C -1.019 173.955 174.900 0.124 0.000 1.197 196 G CA -0.593 44.572 45.100 0.108 0.000 0.870 196 G HN 0.711 nan 8.290 nan 0.000 0.548 197 Y N 1.153 121.484 120.300 0.052 0.000 2.511 197 Y HA 0.298 4.849 4.550 0.003 0.000 0.332 197 Y C 0.914 176.854 175.900 0.066 0.000 1.177 197 Y CA 0.505 58.640 58.100 0.058 0.000 1.422 197 Y CB 0.479 38.973 38.460 0.058 0.000 1.271 197 Y HN 1.294 nan 8.280 nan 0.000 0.550 198 A N 3.957 126.370 122.820 -0.679 0.000 2.362 198 A HA -0.180 4.141 4.320 0.002 0.000 0.290 198 A C 0.030 177.549 177.584 -0.108 0.000 1.441 198 A CA 0.554 52.330 52.037 -0.435 0.000 0.743 198 A CB -2.517 16.247 19.000 -0.393 0.000 1.125 198 A HN 0.689 nan 8.150 nan 0.000 0.378 199 V N 1.567 121.434 119.914 -0.078 0.000 2.681 199 V HA -0.084 4.037 4.120 0.002 0.000 0.306 199 V C 1.770 177.872 176.094 0.013 0.000 1.077 199 V CA 1.605 63.905 62.300 -0.001 0.000 1.224 199 V CB 0.535 32.360 31.823 0.003 0.000 0.879 199 V HN 0.835 nan 8.190 nan 0.000 0.494 200 H N 4.474 123.532 119.070 -0.020 0.000 2.399 200 H HA 0.347 4.905 4.556 0.003 0.000 0.300 200 H C 0.447 175.802 175.328 0.044 0.000 1.048 200 H CA 1.440 57.492 56.048 0.006 0.000 1.370 200 H CB 0.405 30.160 29.762 -0.012 0.000 1.428 200 H HN 0.683 nan 8.280 nan 0.000 0.534 201 I N -3.513 117.079 120.570 0.037 0.000 3.093 201 I HA 0.499 4.670 4.170 0.002 0.000 0.308 201 I C -1.043 174.920 176.117 -0.256 0.000 1.303 201 I CA -1.016 60.191 61.300 -0.156 0.000 0.975 201 I CB 2.620 40.454 38.000 -0.277 0.000 1.286 201 I HN -0.280 nan 8.210 nan 0.000 0.459 202 S N 2.054 117.388 115.700 -0.610 0.000 2.503 202 S HA 0.753 5.224 4.470 0.002 0.000 0.301 202 S C -0.720 173.592 174.600 -0.480 0.000 1.087 202 S CA -0.808 57.195 58.200 -0.327 0.000 1.042 202 S CB 1.437 64.605 63.200 -0.055 0.000 1.043 202 S HN 0.462 nan 8.310 nan 0.000 0.489 203 R N 1.659 122.060 120.500 -0.164 0.000 2.725 203 R HA 0.528 4.869 4.340 0.002 0.000 0.277 203 R C -1.561 174.788 176.300 0.082 0.000 0.987 203 R CA -0.765 55.275 56.100 -0.101 0.000 0.901 203 R CB 1.344 31.574 30.300 -0.117 0.000 1.207 203 R HN 0.424 nan 8.270 nan 0.000 0.463 204 L N 1.364 122.633 121.223 0.076 0.000 2.334 204 L HA 0.423 4.764 4.340 0.002 0.000 0.273 204 L C 0.919 177.877 176.870 0.148 0.000 1.013 204 L CA -0.430 54.494 54.840 0.140 0.000 0.816 204 L CB 1.858 43.958 42.059 0.068 0.000 1.278 204 L HN 0.799 nan 8.230 nan 0.000 0.431 205 S N 0.977 116.819 115.700 0.236 0.000 2.589 205 S HA 0.237 4.708 4.470 0.002 0.000 0.265 205 S C 1.246 175.879 174.600 0.055 0.000 1.342 205 S CA 0.109 58.418 58.200 0.182 0.000 1.005 205 S CB 0.995 64.377 63.200 0.304 0.000 0.909 205 S HN 0.711 nan 8.310 nan 0.000 0.555 206 A N 1.428 124.255 122.820 0.012 0.000 2.070 206 A HA -0.034 4.287 4.320 0.002 0.000 0.220 206 A C 2.361 179.924 177.584 -0.033 0.000 1.159 206 A CA 1.706 53.721 52.037 -0.037 0.000 0.656 206 A CB -1.360 17.606 19.000 -0.057 0.000 0.800 206 A HN 1.309 nan 8.150 nan 0.000 0.453 207 S N -2.370 113.316 115.700 -0.023 0.000 2.501 207 S HA 0.356 4.828 4.470 0.002 0.000 0.220 207 S C 1.539 176.128 174.600 -0.018 0.000 0.997 207 S CA 1.141 59.324 58.200 -0.029 0.000 0.919 207 S CB -0.205 62.949 63.200 -0.078 0.000 0.778 207 S HN 1.879 nan 8.310 nan 0.000 0.523 208 G N 1.775 110.560 108.800 -0.026 0.000 2.176 208 G HA2 -0.336 3.625 3.960 0.002 0.000 0.253 208 G HA3 -0.336 3.625 3.960 0.002 0.000 0.253 208 G C 0.836 175.692 174.900 -0.074 0.000 0.979 208 G CA 0.440 45.539 45.100 -0.003 0.000 0.641 208 G HN 0.591 nan 8.290 nan 0.000 0.530 209 R N -0.870 119.464 120.500 -0.277 0.000 2.075 209 R HA 0.183 4.524 4.340 0.002 0.000 0.226 209 R C 0.265 176.166 176.300 -0.666 0.000 1.114 209 R CA 0.765 56.444 56.100 -0.701 0.000 0.972 209 R CB -0.009 29.427 30.300 -1.441 0.000 0.869 209 R HN 0.357 nan 8.270 nan 0.000 0.437 210 Y N 0.624 120.798 120.300 -0.210 0.000 2.330 210 Y HA 0.319 4.871 4.550 0.003 0.000 0.336 210 Y C -0.441 175.346 175.900 -0.188 0.000 1.036 210 Y CA -1.225 56.725 58.100 -0.250 0.000 1.125 210 Y CB 1.581 39.867 38.460 -0.289 0.000 1.194 210 Y HN -0.008 nan 8.280 nan 0.000 0.469 211 L N 4.785 125.940 121.223 -0.113 0.000 2.296 211 L HA 0.624 4.965 4.340 0.002 0.000 0.286 211 L C -1.769 174.959 176.870 -0.236 0.000 1.023 211 L CA -0.648 54.157 54.840 -0.057 0.000 0.812 211 L CB 0.027 42.085 42.059 -0.002 0.000 1.223 211 L HN 0.370 nan 8.230 nan 0.000 0.421 212 F N 5.177 125.132 119.950 0.008 0.000 2.482 212 F HA 0.683 5.211 4.527 0.002 0.000 0.331 212 F C 0.041 175.817 175.800 -0.040 0.000 1.115 212 F CA -0.693 57.296 58.000 -0.017 0.000 0.955 212 F CB 2.017 40.990 39.000 -0.046 0.000 1.136 212 F HN 0.413 nan 8.300 nan 0.000 0.452 213 V N 2.198 122.189 119.914 0.128 0.000 2.823 213 V HA 0.728 4.849 4.120 0.002 0.000 0.312 213 V C -1.112 175.019 176.094 0.062 0.000 1.072 213 V CA -0.929 61.409 62.300 0.064 0.000 0.937 213 V CB 2.172 34.025 31.823 0.050 0.000 1.013 213 V HN 0.780 nan 8.190 nan 0.000 0.430 214 I N 2.257 122.847 120.570 0.033 0.000 2.534 214 I HA 0.815 4.986 4.170 0.002 0.000 0.288 214 I C 0.475 176.612 176.117 0.034 0.000 1.077 214 I CA -0.272 61.043 61.300 0.025 0.000 1.051 214 I CB 1.634 39.628 38.000 -0.010 0.000 1.234 214 I HN 1.034 nan 8.210 nan 0.000 0.425 215 G N 5.250 114.073 108.800 0.038 0.000 2.528 215 G HA2 0.324 4.285 3.960 0.002 0.000 0.289 215 G HA3 0.324 4.285 3.960 0.002 0.000 0.289 215 G C 0.465 175.392 174.900 0.045 0.000 1.192 215 G CA -0.579 44.554 45.100 0.055 0.000 0.921 215 G HN 0.778 nan 8.290 nan 0.000 0.512 216 R N -0.123 120.425 120.500 0.081 0.000 2.139 216 R HA -0.117 4.224 4.340 0.002 0.000 0.243 216 R C 1.654 177.974 176.300 0.034 0.000 1.145 216 R CA 1.615 57.748 56.100 0.053 0.000 0.976 216 R CB -0.034 30.353 30.300 0.145 0.000 0.866 216 R HN 0.695 nan 8.270 nan 0.000 0.449 217 D N -0.643 119.801 120.400 0.073 0.000 2.363 217 D HA -0.001 4.640 4.640 0.002 0.000 0.226 217 D C 1.106 177.387 176.300 -0.033 0.000 1.020 217 D CA 0.894 54.918 54.000 0.039 0.000 0.892 217 D CB 0.047 40.891 40.800 0.073 0.000 0.900 217 D HN 0.338 nan 8.370 nan 0.000 0.531 218 G N 0.231 109.003 108.800 -0.047 0.000 2.157 218 G HA2 -0.306 3.655 3.960 0.002 0.000 0.248 218 G HA3 -0.306 3.655 3.960 0.002 0.000 0.248 218 G C 0.181 175.041 174.900 -0.067 0.000 0.979 218 G CA 0.196 45.238 45.100 -0.097 0.000 0.650 218 G HN 0.573 nan 8.290 nan 0.000 0.529 219 K N 0.876 121.271 120.400 -0.009 0.000 2.258 219 K HA 0.629 4.950 4.320 0.002 0.000 0.284 219 K C 0.045 176.672 176.600 0.046 0.000 1.051 219 K CA -0.507 55.798 56.287 0.031 0.000 0.923 219 K CB 1.278 33.816 32.500 0.063 0.000 1.046 219 K HN 0.211 nan 8.250 nan 0.000 0.474 220 V N 5.379 125.330 119.914 0.062 0.000 2.513 220 V HA 0.431 4.552 4.120 0.002 0.000 0.299 220 V C -0.280 175.873 176.094 0.099 0.000 1.035 220 V CA -0.880 61.468 62.300 0.080 0.000 0.889 220 V CB 1.642 33.517 31.823 0.086 0.000 0.988 220 V HN 0.825 nan 8.190 nan 0.000 0.440 221 N N 4.229 122.983 118.700 0.091 0.000 2.314 221 N HA 0.537 5.278 4.740 0.002 0.000 0.294 221 N C -1.094 174.416 175.510 0.000 0.000 1.029 221 N CA -0.554 52.536 53.050 0.066 0.000 0.845 221 N CB 2.495 41.022 38.487 0.067 0.000 1.321 221 N HN 0.611 nan 8.380 nan 0.000 0.481 222 M N 3.898 123.451 119.600 -0.078 0.000 2.167 222 M HA 0.491 4.972 4.480 0.002 0.000 0.333 222 M C -1.594 174.583 176.300 -0.204 0.000 1.030 222 M CA -0.502 54.590 55.300 -0.346 0.000 0.963 222 M CB 0.863 33.232 32.600 -0.385 0.000 1.589 222 M HN 0.454 nan 8.290 nan 0.000 0.431 223 I N 3.775 124.222 120.570 -0.205 0.000 2.433 223 I HA 0.271 4.443 4.170 0.002 0.000 0.292 223 I C -0.702 175.422 176.117 0.011 0.000 1.001 223 I CA -0.663 60.606 61.300 -0.052 0.000 1.119 223 I CB 1.814 39.805 38.000 -0.015 0.000 1.289 223 I HN 0.574 nan 8.210 nan 0.000 0.438 224 D N 6.647 127.080 120.400 0.055 0.000 2.380 224 D HA 0.229 4.870 4.640 0.002 0.000 0.230 224 D C 0.755 177.013 176.300 -0.070 0.000 1.154 224 D CA -0.095 53.913 54.000 0.014 0.000 0.859 224 D CB 1.077 41.938 40.800 0.102 0.000 1.045 224 D HN 0.440 nan 8.370 nan 0.000 0.495 225 L N 2.763 123.910 121.223 -0.126 0.000 2.551 225 L HA -0.020 4.321 4.340 0.002 0.000 0.228 225 L C 1.198 178.093 176.870 0.040 0.000 1.153 225 L CA 0.193 55.004 54.840 -0.047 0.000 0.851 225 L CB -0.045 42.024 42.059 0.016 0.000 0.959 225 L HN 0.490 nan 8.230 nan 0.000 0.451 226 W N -0.412 120.735 121.300 -0.254 0.000 2.863 226 W HA 0.136 4.798 4.660 0.002 0.000 0.258 226 W C 1.128 177.513 176.519 -0.225 0.000 1.298 226 W CA -0.755 56.449 57.345 -0.235 0.000 1.451 226 W CB -0.346 28.985 29.460 -0.214 0.000 1.107 226 W HN 0.006 nan 8.180 nan 0.000 0.641 227 M N 0.864 120.464 119.600 0.000 0.000 2.248 227 M HA -0.040 4.441 4.480 0.002 0.000 0.337 227 M C 1.953 178.147 176.300 -0.176 0.000 1.121 227 M CA 0.416 55.680 55.300 -0.060 0.000 1.155 227 M CB 0.742 33.319 32.600 -0.039 0.000 1.514 227 M HN -0.164 nan 8.290 nan 0.000 0.452 228 K N 1.751 122.070 120.400 -0.134 0.000 2.074 228 K HA -0.156 4.166 4.320 0.002 0.000 0.209 228 K C -0.284 176.207 176.600 -0.183 0.000 1.048 228 K CA 1.570 57.765 56.287 -0.153 0.000 0.926 228 K CB 0.260 32.715 32.500 -0.074 0.000 0.713 228 K HN 0.631 nan 8.250 nan 0.000 0.444 229 E N 1.167 121.296 120.200 -0.120 0.000 2.331 229 E HA 0.238 4.589 4.350 0.002 0.000 0.243 229 E C -2.553 174.003 176.600 -0.073 0.000 0.925 229 E CA -2.297 54.065 56.400 -0.063 0.000 0.760 229 E CB 1.805 31.516 29.700 0.018 0.000 1.254 229 E HN 0.113 nan 8.360 nan 0.000 0.419 230 P HA -0.026 nan 4.420 nan 0.000 0.265 230 P C -0.333 176.983 177.300 0.027 0.000 1.193 230 P CA 0.287 63.342 63.100 -0.075 0.000 0.765 230 P CB 0.946 32.579 31.700 -0.112 0.000 0.823 231 T N 0.814 115.385 114.554 0.028 0.000 2.711 231 T HA 0.311 4.662 4.350 0.002 0.000 0.302 231 T C -1.010 173.721 174.700 0.051 0.000 1.373 231 T CA -0.492 61.635 62.100 0.045 0.000 1.000 231 T CB 0.491 69.378 68.868 0.033 0.000 1.483 231 T HN 0.132 nan 8.240 nan 0.000 0.499 232 T N 2.309 116.904 114.554 0.068 0.000 2.769 232 T HA 0.265 4.616 4.350 0.002 0.000 0.293 232 T C 1.685 176.485 174.700 0.167 0.000 0.931 232 T CA 0.243 62.408 62.100 0.109 0.000 1.139 232 T CB 0.483 69.447 68.868 0.161 0.000 0.881 232 T HN 0.625 nan 8.240 nan 0.000 0.532 233 V N 0.956 120.924 119.914 0.090 0.000 3.354 233 V HA 0.667 4.788 4.120 0.002 0.000 0.258 233 V C 0.674 176.763 176.094 -0.009 0.000 1.159 233 V CA 0.435 62.778 62.300 0.071 0.000 1.125 233 V CB -0.754 31.090 31.823 0.034 0.000 0.774 233 V HN 0.928 nan 8.190 nan 0.000 0.464 234 A N 0.668 123.463 122.820 -0.041 0.000 2.594 234 A HA 0.750 5.071 4.320 0.002 0.000 0.296 234 A C -0.904 176.660 177.584 -0.033 0.000 1.061 234 A CA -0.291 51.668 52.037 -0.129 0.000 0.689 234 A CB 1.414 20.410 19.000 -0.006 0.000 1.280 234 A HN 0.650 nan 8.150 nan 0.000 0.406 235 E N 0.793 120.974 120.200 -0.032 0.000 2.408 235 E HA 0.876 5.227 4.350 0.002 0.000 0.275 235 E C -1.231 175.477 176.600 0.180 0.000 0.935 235 E CA -0.801 55.652 56.400 0.089 0.000 0.775 235 E CB 2.330 32.102 29.700 0.120 0.000 1.277 235 E HN 0.987 nan 8.360 nan 0.000 0.455 236 I N -0.032 120.643 120.570 0.175 0.000 2.842 236 I HA 0.331 4.502 4.170 0.002 0.000 0.296 236 I C -2.066 174.137 176.117 0.143 0.000 1.538 236 I CA -0.738 60.683 61.300 0.201 0.000 0.994 236 I CB 2.230 40.344 38.000 0.190 0.000 1.372 236 I HN 0.659 nan 8.210 nan 0.000 0.478 237 K N 5.308 125.814 120.400 0.176 0.000 2.206 237 K HA 0.516 4.838 4.320 0.002 0.000 0.264 237 K C 0.024 176.684 176.600 0.101 0.000 0.967 237 K CA -0.506 55.833 56.287 0.085 0.000 0.844 237 K CB 1.353 33.918 32.500 0.109 0.000 1.099 237 K HN 0.586 nan 8.250 nan 0.000 0.441 238 I N -0.193 120.326 120.570 -0.085 0.000 4.154 238 I HA 0.470 4.641 4.170 0.002 0.000 0.334 238 I C 0.342 176.344 176.117 -0.193 0.000 1.371 238 I CA -0.190 61.089 61.300 -0.034 0.000 1.110 238 I CB 1.155 39.137 38.000 -0.029 0.000 1.085 238 I HN 0.635 nan 8.210 nan 0.000 0.398 239 G N -0.151 108.301 108.800 -0.582 0.000 2.341 239 G HA2 0.338 4.299 3.960 0.002 0.000 0.299 239 G HA3 0.338 4.299 3.960 0.002 0.000 0.299 239 G C -0.362 174.233 174.900 -0.509 0.000 1.274 239 G CA 0.151 44.934 45.100 -0.528 0.000 0.853 239 G HN -0.144 nan 8.290 nan 0.000 0.493 240 S N -0.392 115.214 115.700 -0.156 0.000 2.499 240 S HA 0.310 4.781 4.470 0.002 0.000 0.225 240 S C 0.127 174.751 174.600 0.039 0.000 1.050 240 S CA 0.513 58.703 58.200 -0.016 0.000 0.928 240 S CB 0.275 63.590 63.200 0.193 0.000 0.803 240 S HN 0.441 nan 8.310 nan 0.000 0.506 241 E N 0.586 120.836 120.200 0.083 0.000 2.260 241 E HA 0.707 5.059 4.350 0.002 0.000 0.266 241 E C -1.113 175.473 176.600 -0.023 0.000 0.887 241 E CA -0.256 56.188 56.400 0.073 0.000 0.777 241 E CB 2.056 31.885 29.700 0.215 0.000 1.205 241 E HN 0.243 nan 8.360 nan 0.000 0.414 242 A N 2.563 125.288 122.820 -0.158 0.000 2.587 242 A HA 0.741 5.062 4.320 0.002 0.000 0.293 242 A C 0.011 177.364 177.584 -0.386 0.000 1.087 242 A CA -0.549 51.337 52.037 -0.252 0.000 0.692 242 A CB 1.457 20.370 19.000 -0.144 0.000 1.291 242 A HN 0.423 nan 8.150 nan 0.000 0.407 243 R N -0.139 120.093 120.500 -0.446 0.000 2.582 243 R HA 0.198 4.539 4.340 0.002 0.000 0.285 243 R C 0.090 176.268 176.300 -0.203 0.000 0.940 243 R CA 0.964 56.793 56.100 -0.451 0.000 1.072 243 R CB 0.381 30.242 30.300 -0.732 0.000 1.527 243 R HN 0.885 nan 8.270 nan 0.000 0.538 244 S N 0.021 115.620 115.700 -0.167 0.000 2.568 244 S HA 0.795 5.266 4.470 0.002 0.000 0.293 244 S C -0.367 174.149 174.600 -0.139 0.000 1.089 244 S CA -0.721 57.405 58.200 -0.123 0.000 0.945 244 S CB 2.544 65.674 63.200 -0.117 0.000 1.077 244 S HN 0.156 nan 8.310 nan 0.000 0.485 245 I N 0.423 120.899 120.570 -0.157 0.000 2.908 245 I HA 0.753 4.924 4.170 0.002 0.000 0.300 245 I C -2.050 173.924 176.117 -0.238 0.000 1.385 245 I CA -0.227 60.949 61.300 -0.206 0.000 1.004 245 I CB 2.186 40.098 38.000 -0.147 0.000 1.309 245 I HN 0.939 nan 8.210 nan 0.000 0.449 246 E N 2.774 122.773 120.200 -0.336 0.000 2.423 246 E HA 0.583 4.934 4.350 0.002 0.000 0.280 246 E C -1.567 174.829 176.600 -0.339 0.000 1.030 246 E CA -0.383 55.852 56.400 -0.276 0.000 0.812 246 E CB 1.985 31.567 29.700 -0.196 0.000 1.313 246 E HN 0.646 nan 8.360 nan 0.000 0.456 247 T N -0.871 113.594 114.554 -0.147 0.000 2.932 247 T HA 0.677 5.028 4.350 0.002 0.000 0.289 247 T C -0.230 174.578 174.700 0.179 0.000 1.039 247 T CA -0.554 61.492 62.100 -0.089 0.000 1.024 247 T CB 1.126 69.912 68.868 -0.136 0.000 1.090 247 T HN 0.552 nan 8.240 nan 0.000 0.496 248 S N 0.808 116.562 115.700 0.090 0.000 2.516 248 S HA 0.296 4.768 4.470 0.002 0.000 0.282 248 S C 0.227 174.779 174.600 -0.079 0.000 1.286 248 S CA -0.776 57.320 58.200 -0.173 0.000 1.066 248 S CB 0.451 63.364 63.200 -0.478 0.000 0.884 248 S HN 0.820 nan 8.310 nan 0.000 0.491 249 K N 0.786 121.122 120.400 -0.106 0.000 2.469 249 K HA 0.229 4.551 4.320 0.002 0.000 0.204 249 K C -0.158 176.298 176.600 -0.242 0.000 1.047 249 K CA -0.341 55.816 56.287 -0.216 0.000 1.072 249 K CB 0.410 32.678 32.500 -0.385 0.000 0.863 249 K HN 0.600 nan 8.250 nan 0.000 0.530 250 M N 2.346 121.919 119.600 -0.044 0.000 2.211 250 M HA 0.076 4.557 4.480 0.002 0.000 0.356 250 M C -0.052 176.317 176.300 0.115 0.000 1.216 250 M CA -0.252 55.053 55.300 0.009 0.000 1.134 250 M CB 0.679 33.291 32.600 0.021 0.000 1.564 250 M HN 0.030 nan 8.290 nan 0.000 0.463 251 E N 3.186 123.409 120.200 0.038 0.000 2.529 251 E HA 0.264 4.615 4.350 0.002 0.000 0.259 251 E C 0.852 177.502 176.600 0.083 0.000 0.966 251 E CA 1.329 57.746 56.400 0.029 0.000 0.937 251 E CB 0.017 29.709 29.700 -0.013 0.000 0.923 251 E HN 0.974 nan 8.360 nan 0.000 0.468 252 G N 3.822 112.613 108.800 -0.014 0.000 2.234 252 G HA2 -0.256 3.705 3.960 0.002 0.000 0.235 252 G HA3 -0.256 3.705 3.960 0.002 0.000 0.235 252 G C 0.099 174.769 174.900 -0.383 0.000 0.997 252 G CA 0.213 45.204 45.100 -0.181 0.000 0.623 252 G HN 0.654 nan 8.290 nan 0.000 0.514 253 W N 1.873 123.159 121.300 -0.024 0.000 2.966 253 W HA 0.627 5.288 4.660 0.002 0.000 0.406 253 W C 0.362 176.828 176.519 -0.088 0.000 1.027 253 W CA -0.520 56.814 57.345 -0.019 0.000 1.930 253 W CB 0.500 30.034 29.460 0.123 0.000 1.144 253 W HN 0.145 nan 8.180 nan 0.000 0.626 254 E N 1.178 121.397 120.200 0.032 0.000 2.465 254 E HA -0.041 4.310 4.350 0.002 0.000 0.260 254 E C 0.699 177.284 176.600 -0.026 0.000 0.980 254 E CA 0.973 57.369 56.400 -0.006 0.000 0.927 254 E CB 0.089 29.772 29.700 -0.028 0.000 0.934 254 E HN 0.053 nan 8.360 nan 0.000 0.459 255 D N 1.411 121.807 120.400 -0.006 0.000 3.046 255 D HA -0.218 4.423 4.640 0.002 0.000 0.210 255 D C 1.024 177.271 176.300 -0.087 0.000 1.124 255 D CA 1.153 55.160 54.000 0.011 0.000 0.986 255 D CB -0.368 40.459 40.800 0.046 0.000 1.118 255 D HN 0.315 nan 8.370 nan 0.000 0.416 256 K N -0.719 119.591 120.400 -0.150 0.000 2.031 256 K HA 0.022 4.343 4.320 0.002 0.000 0.205 256 K C 0.275 176.457 176.600 -0.697 0.000 1.049 256 K CA 1.398 57.453 56.287 -0.387 0.000 0.939 256 K CB 0.213 32.581 32.500 -0.220 0.000 0.717 256 K HN 0.249 nan 8.250 nan 0.000 0.438 257 Y N -1.949 118.281 120.300 -0.116 0.000 2.615 257 Y HA 0.640 5.192 4.550 0.002 0.000 0.341 257 Y C -0.771 175.036 175.900 -0.155 0.000 1.089 257 Y CA -1.389 56.636 58.100 -0.126 0.000 1.049 257 Y CB 1.959 40.331 38.460 -0.147 0.000 1.296 257 Y HN -0.093 nan 8.280 nan 0.000 0.470 258 A N 1.725 124.506 122.820 -0.065 0.000 2.454 258 A HA 0.883 5.204 4.320 0.002 0.000 0.302 258 A C -1.770 175.549 177.584 -0.441 0.000 1.079 258 A CA -0.795 50.984 52.037 -0.430 0.000 0.731 258 A CB 1.651 20.197 19.000 -0.756 0.000 1.299 258 A HN 0.764 nan 8.150 nan 0.000 0.413 259 I N 0.316 120.481 120.570 -0.675 0.000 2.686 259 I HA 0.747 4.918 4.170 0.002 0.000 0.295 259 I C -0.532 175.318 176.117 -0.446 0.000 1.114 259 I CA -0.669 60.234 61.300 -0.662 0.000 1.038 259 I CB 1.985 39.224 38.000 -1.267 0.000 1.238 259 I HN 0.932 nan 8.210 nan 0.000 0.420 260 A N 4.584 127.245 122.820 -0.265 0.000 2.401 260 A HA 0.896 5.217 4.320 0.002 0.000 0.310 260 A C -0.664 176.859 177.584 -0.102 0.000 1.075 260 A CA -0.418 51.512 52.037 -0.179 0.000 0.746 260 A CB 1.652 20.578 19.000 -0.125 0.000 1.277 260 A HN 0.863 nan 8.150 nan 0.000 0.425 261 G N -0.234 108.509 108.800 -0.095 0.000 2.448 261 G HA2 0.760 4.721 3.960 0.002 0.000 0.324 261 G HA3 0.760 4.721 3.960 0.002 0.000 0.324 261 G C -0.487 174.390 174.900 -0.037 0.000 1.203 261 G CA 0.102 45.183 45.100 -0.032 0.000 0.954 261 G HN 1.555 nan 8.290 nan 0.000 0.480 262 A N 0.896 123.722 122.820 0.010 0.000 2.380 262 A HA 0.691 5.012 4.320 0.002 0.000 0.315 262 A C -0.080 177.616 177.584 0.188 0.000 1.101 262 A CA -0.651 51.399 52.037 0.021 0.000 0.771 262 A CB 1.203 20.183 19.000 -0.033 0.000 1.287 262 A HN 0.621 nan 8.150 nan 0.000 0.436 263 Y N -0.154 120.161 120.300 0.026 0.000 2.269 263 Y HA 0.108 4.659 4.550 0.002 0.000 0.294 263 Y C 0.647 176.646 175.900 0.165 0.000 1.120 263 Y CA 0.364 58.519 58.100 0.091 0.000 1.159 263 Y CB 0.221 38.753 38.460 0.120 0.000 1.024 263 Y HN 0.667 nan 8.280 nan 0.000 0.532 264 W N 1.680 123.086 121.300 0.176 0.000 3.042 264 W HA 0.315 4.976 4.660 0.002 0.000 0.337 264 W C -3.164 173.387 176.519 0.052 0.000 1.086 264 W CA -2.252 55.153 57.345 0.100 0.000 1.236 264 W CB 2.135 31.651 29.460 0.093 0.000 1.381 264 W HN -0.147 nan 8.180 nan 0.000 0.472 265 P HA 0.180 nan 4.420 nan 0.000 0.274 265 P C -2.552 174.388 177.300 -0.600 0.000 1.246 265 P CA -0.997 61.313 63.100 -1.317 0.000 0.795 265 P CB 0.319 31.541 31.700 -0.796 0.000 1.006 266 P HA 0.084 nan 4.420 nan 0.000 0.268 266 P C -0.780 176.411 177.300 -0.180 0.000 1.485 266 P CA 0.494 63.460 63.100 -0.224 0.000 1.102 266 P CB -0.359 31.234 31.700 -0.180 0.000 1.501 267 Q N 2.726 122.456 119.800 -0.117 0.000 2.702 267 Q HA 0.479 4.820 4.340 0.002 0.000 0.289 267 Q C -1.654 174.331 176.000 -0.026 0.000 0.923 267 Q CA -1.090 54.637 55.803 -0.126 0.000 0.787 267 Q CB 1.133 29.759 28.738 -0.186 0.000 1.476 267 Q HN 0.283 nan 8.270 nan 0.000 0.402 268 Y N -1.627 118.612 120.300 -0.101 0.000 2.536 268 Y HA 0.872 5.424 4.550 0.002 0.000 0.347 268 Y C -1.483 174.341 175.900 -0.128 0.000 1.000 268 Y CA -1.221 56.805 58.100 -0.123 0.000 1.051 268 Y CB 1.913 40.291 38.460 -0.137 0.000 1.259 268 Y HN 0.451 nan 8.280 nan 0.000 0.468 269 V N 4.234 124.176 119.914 0.047 0.000 2.623 269 V HA 0.393 4.515 4.120 0.002 0.000 0.304 269 V C -0.415 175.646 176.094 -0.054 0.000 1.054 269 V CA -0.928 61.342 62.300 -0.050 0.000 0.882 269 V CB 1.769 33.547 31.823 -0.075 0.000 1.002 269 V HN 0.787 nan 8.190 nan 0.000 0.424 270 I N 5.499 126.035 120.570 -0.057 0.000 2.331 270 I HA 0.477 4.648 4.170 0.002 0.000 0.292 270 I C -0.100 175.963 176.117 -0.090 0.000 0.998 270 I CA 0.036 61.276 61.300 -0.100 0.000 1.267 270 I CB 1.254 39.197 38.000 -0.095 0.000 1.386 270 I HN 0.496 nan 8.210 nan 0.000 0.476 271 M N 4.709 124.269 119.600 -0.066 0.000 2.602 271 M HA 0.326 4.807 4.480 0.002 0.000 0.312 271 M C -0.254 176.097 176.300 0.085 0.000 1.181 271 M CA -0.808 54.461 55.300 -0.052 0.000 0.910 271 M CB 1.721 34.258 32.600 -0.106 0.000 1.723 271 M HN 0.436 nan 8.290 nan 0.000 0.459 272 D N 1.151 121.570 120.400 0.030 0.000 2.450 272 D HA 0.001 4.643 4.640 0.002 0.000 0.247 272 D C 0.882 177.168 176.300 -0.024 0.000 1.162 272 D CA 0.440 54.451 54.000 0.019 0.000 0.879 272 D CB 1.350 42.131 40.800 -0.031 0.000 1.163 272 D HN 0.861 nan 8.370 nan 0.000 0.472 273 G N 3.564 112.304 108.800 -0.099 0.000 2.559 273 G HA2 -0.181 3.780 3.960 0.002 0.000 0.216 273 G HA3 -0.181 3.780 3.960 0.002 0.000 0.216 273 G C 1.180 176.023 174.900 -0.095 0.000 1.126 273 G CA 0.314 45.381 45.100 -0.055 0.000 0.778 273 G HN 0.585 nan 8.290 nan 0.000 0.543 274 E N -0.553 119.557 120.200 -0.150 0.000 2.290 274 E HA -0.022 4.330 4.350 0.002 0.000 0.197 274 E C 2.359 178.854 176.600 -0.175 0.000 0.948 274 E CA 1.283 57.532 56.400 -0.251 0.000 0.895 274 E CB 0.365 29.981 29.700 -0.140 0.000 0.865 274 E HN 0.530 nan 8.360 nan 0.000 0.486 275 T N -2.287 112.253 114.554 -0.023 0.000 2.975 275 T HA 0.247 4.598 4.350 0.002 0.000 0.257 275 T C 1.193 176.051 174.700 0.262 0.000 1.003 275 T CA -0.267 61.913 62.100 0.134 0.000 0.932 275 T CB 0.457 69.489 68.868 0.273 0.000 1.087 275 T HN 0.103 nan 8.240 nan 0.000 0.512 276 L N 0.213 121.491 121.223 0.090 0.000 4.937 276 L HA -0.163 4.179 4.340 0.002 0.000 0.422 276 L C 0.382 177.028 176.870 -0.373 0.000 1.059 276 L CA 0.567 55.414 54.840 0.011 0.000 1.111 276 L CB -1.624 40.523 42.059 0.147 0.000 2.033 276 L HN 0.573 nan 8.230 nan 0.000 0.708 277 E N 3.601 123.488 120.200 -0.522 0.000 2.480 277 E HA 0.034 4.386 4.350 0.002 0.000 0.258 277 E C -1.893 174.307 176.600 -0.665 0.000 0.984 277 E CA -1.251 54.426 56.400 -1.205 0.000 0.930 277 E CB 0.668 29.899 29.700 -0.782 0.000 0.936 277 E HN 0.083 nan 8.360 nan 0.000 0.466 278 P HA -0.001 nan 4.420 nan 0.000 0.270 278 P C -0.542 176.613 177.300 -0.242 0.000 1.242 278 P CA -0.056 62.842 63.100 -0.336 0.000 0.768 278 P CB 1.075 32.611 31.700 -0.273 0.000 0.820 279 K N 2.031 122.338 120.400 -0.155 0.000 2.262 279 K HA 0.129 4.451 4.320 0.002 0.000 0.200 279 K C 0.566 177.110 176.600 -0.094 0.000 1.058 279 K CA 0.855 57.083 56.287 -0.098 0.000 0.974 279 K CB 0.238 32.722 32.500 -0.027 0.000 0.910 279 K HN 0.281 nan 8.250 nan 0.000 0.484 280 K N 0.823 121.159 120.400 -0.106 0.000 2.581 280 K HA 0.416 4.737 4.320 0.002 0.000 0.249 280 K C -1.513 174.998 176.600 -0.149 0.000 0.966 280 K CA -0.094 56.125 56.287 -0.113 0.000 0.811 280 K CB 1.078 33.520 32.500 -0.097 0.000 1.223 280 K HN -0.109 nan 8.250 nan 0.000 0.438 281 I N 3.898 124.362 120.570 -0.176 0.000 2.377 281 I HA 0.391 4.562 4.170 0.002 0.000 0.293 281 I C -0.371 175.544 176.117 -0.336 0.000 0.987 281 I CA -0.874 60.284 61.300 -0.237 0.000 1.185 281 I CB 1.739 39.640 38.000 -0.166 0.000 1.341 281 I HN 0.320 nan 8.210 nan 0.000 0.455 282 Q N 4.334 123.776 119.800 -0.596 0.000 2.321 282 Q HA 0.326 4.667 4.340 0.002 0.000 0.270 282 Q C -0.596 175.091 176.000 -0.522 0.000 1.032 282 Q CA -0.482 54.932 55.803 -0.647 0.000 0.784 282 Q CB 2.478 30.571 28.738 -1.075 0.000 1.264 282 Q HN 0.691 nan 8.270 nan 0.000 0.448 283 S N 0.952 116.484 115.700 -0.281 0.000 2.564 283 S HA 0.194 4.666 4.470 0.002 0.000 0.278 283 S C 0.921 175.450 174.600 -0.119 0.000 1.333 283 S CA 0.139 58.231 58.200 -0.180 0.000 1.048 283 S CB 0.468 63.602 63.200 -0.111 0.000 0.900 283 S HN 0.655 nan 8.310 nan 0.000 0.505 284 T N 1.925 116.434 114.554 -0.074 0.000 3.054 284 T HA 0.313 4.665 4.350 0.002 0.000 0.255 284 T C 0.534 175.222 174.700 -0.020 0.000 1.035 284 T CA -0.365 61.728 62.100 -0.013 0.000 0.941 284 T CB -0.127 68.753 68.868 0.020 0.000 1.026 284 T HN 0.580 nan 8.240 nan 0.000 0.533 285 R N 1.069 121.559 120.500 -0.017 0.000 2.570 285 R HA 0.537 4.879 4.340 0.002 0.000 0.277 285 R C 0.770 177.113 176.300 0.072 0.000 1.039 285 R CA 0.735 56.839 56.100 0.007 0.000 1.065 285 R CB 0.438 30.797 30.300 0.098 0.000 0.964 285 R HN 0.556 nan 8.270 nan 0.000 0.428 286 G N 1.475 110.277 108.800 0.003 0.000 2.356 286 G HA2 0.160 4.122 3.960 0.002 0.000 0.281 286 G HA3 0.160 4.122 3.960 0.002 0.000 0.281 286 G C -1.466 173.473 174.900 0.064 0.000 1.246 286 G CA -0.926 44.249 45.100 0.125 0.000 0.889 286 G HN 0.238 nan 8.290 nan 0.000 0.486 287 M N 1.992 121.652 119.600 0.102 0.000 2.277 287 M HA 0.388 4.869 4.480 0.002 0.000 0.350 287 M C 0.931 177.250 176.300 0.033 0.000 1.180 287 M CA -0.627 54.720 55.300 0.078 0.000 1.103 287 M CB 0.490 33.140 32.600 0.083 0.000 1.577 287 M HN 0.799 nan 8.290 nan 0.000 0.459 288 T N 0.005 114.567 114.554 0.014 0.000 2.926 288 T HA 0.113 4.464 4.350 0.002 0.000 0.307 288 T C 1.052 175.742 174.700 -0.016 0.000 1.059 288 T CA -0.354 61.739 62.100 -0.012 0.000 1.122 288 T CB 0.279 69.117 68.868 -0.049 0.000 0.972 288 T HN 0.677 nan 8.240 nan 0.000 0.545 289 Y N 2.226 122.492 120.300 -0.057 0.000 2.181 289 Y HA -0.103 4.449 4.550 0.002 0.000 0.288 289 Y C 1.731 177.613 175.900 -0.030 0.000 1.146 289 Y CA 1.694 59.768 58.100 -0.043 0.000 1.164 289 Y CB -0.698 37.729 38.460 -0.055 0.000 0.982 289 Y HN 0.703 nan 8.280 nan 0.000 0.515 290 D N 0.092 119.771 120.400 -1.202 0.000 2.232 290 D HA -0.128 4.514 4.640 0.002 0.000 0.220 290 D C 1.467 177.545 176.300 -0.370 0.000 0.982 290 D CA 1.511 54.973 54.000 -0.897 0.000 0.892 290 D CB -0.934 39.219 40.800 -1.078 0.000 1.040 290 D HN 0.596 nan 8.370 nan 0.000 0.463 291 E N 0.098 120.130 120.200 -0.281 0.000 2.482 291 E HA 0.001 4.353 4.350 0.002 0.000 0.196 291 E C -0.132 176.414 176.600 -0.090 0.000 1.047 291 E CA -0.045 56.270 56.400 -0.141 0.000 0.869 291 E CB -0.139 29.503 29.700 -0.097 0.000 0.836 291 E HN 0.275 nan 8.360 nan 0.000 0.520 292 Q N 1.274 121.015 119.800 -0.098 0.000 2.439 292 Q HA -0.183 4.158 4.340 0.002 0.000 0.361 292 Q C -0.897 175.104 176.000 0.002 0.000 1.408 292 Q CA 0.619 56.401 55.803 -0.036 0.000 1.052 292 Q CB -0.864 27.858 28.738 -0.026 0.000 1.233 292 Q HN 0.239 nan 8.270 nan 0.000 0.347 293 E N 0.600 120.809 120.200 0.015 0.000 2.288 293 E HA 0.243 4.594 4.350 0.002 0.000 0.268 293 E C -0.874 175.784 176.600 0.095 0.000 0.885 293 E CA -0.976 55.455 56.400 0.052 0.000 0.767 293 E CB 1.061 30.776 29.700 0.026 0.000 1.220 293 E HN 0.254 nan 8.360 nan 0.000 0.427 294 Y N 2.548 122.855 120.300 0.013 0.000 2.511 294 Y HA 0.042 4.594 4.550 0.002 0.000 0.332 294 Y C -0.317 175.610 175.900 0.045 0.000 1.177 294 Y CA 0.555 58.673 58.100 0.031 0.000 1.422 294 Y CB 0.352 38.820 38.460 0.013 0.000 1.271 294 Y HN 0.372 nan 8.280 nan 0.000 0.550 295 H N 8.614 127.217 119.070 -0.777 0.000 2.589 295 H HA 0.287 4.844 4.556 0.002 0.000 0.335 295 H C -2.253 172.560 175.328 -0.858 0.000 1.019 295 H CA -2.448 53.255 56.048 -0.575 0.000 1.213 295 H CB 2.416 32.006 29.762 -0.287 0.000 1.472 295 H HN 0.503 nan 8.280 nan 0.000 0.508 296 P HA 0.044 nan 4.420 nan 0.000 0.249 296 P C 0.136 177.517 177.300 0.136 0.000 1.229 296 P CA 0.534 63.549 63.100 -0.142 0.000 0.788 296 P CB 0.745 32.486 31.700 0.067 0.000 1.072 297 E N 0.606 121.004 120.200 0.330 0.000 4.139 297 E HA 0.275 4.626 4.350 0.002 0.000 0.227 297 E C -2.650 174.005 176.600 0.091 0.000 1.187 297 E CA -1.862 54.719 56.400 0.301 0.000 1.324 297 E CB 0.852 30.779 29.700 0.378 0.000 1.207 297 E HN 0.079 nan 8.360 nan 0.000 0.422 298 P HA 0.189 nan 4.420 nan 0.000 0.274 298 P C -0.411 176.831 177.300 -0.096 0.000 1.504 298 P CA -0.058 62.918 63.100 -0.206 0.000 1.011 298 P CB 0.514 32.101 31.700 -0.189 0.000 1.366 299 R N 2.717 123.157 120.500 -0.101 0.000 2.590 299 R HA 0.271 4.613 4.340 0.002 0.000 0.274 299 R C 0.014 176.333 176.300 0.031 0.000 1.061 299 R CA -0.193 55.880 56.100 -0.046 0.000 1.081 299 R CB -0.421 29.688 30.300 -0.320 0.000 0.984 299 R HN 0.348 nan 8.270 nan 0.000 0.448 300 V N 2.220 122.219 119.914 0.142 0.000 2.461 300 V HA 0.522 4.643 4.120 0.002 0.000 0.275 300 V C 1.095 177.304 176.094 0.190 0.000 1.047 300 V CA 0.399 62.769 62.300 0.116 0.000 0.955 300 V CB 0.607 32.485 31.823 0.092 0.000 0.988 300 V HN 1.171 nan 8.190 nan 0.000 0.471 301 A N 5.024 127.909 122.820 0.108 0.000 3.711 301 A HA 0.891 5.212 4.320 0.002 0.000 0.185 301 A C 0.929 178.501 177.584 -0.021 0.000 1.697 301 A CA 0.222 52.311 52.037 0.086 0.000 1.787 301 A CB -0.469 18.558 19.000 0.045 0.000 1.545 301 A HN 1.076 nan 8.150 nan 0.000 0.553 302 A N -0.578 122.209 122.820 -0.056 0.000 2.483 302 A HA 0.505 4.826 4.320 0.002 0.000 0.238 302 A C -0.317 177.230 177.584 -0.062 0.000 1.070 302 A CA 0.415 52.430 52.037 -0.038 0.000 0.770 302 A CB -0.504 18.521 19.000 0.041 0.000 1.008 302 A HN 0.516 nan 8.150 nan 0.000 0.497 303 I N 1.999 122.506 120.570 -0.106 0.000 2.478 303 I HA 0.338 4.509 4.170 0.002 0.000 0.287 303 I C -0.976 175.049 176.117 -0.153 0.000 1.042 303 I CA -0.368 60.825 61.300 -0.179 0.000 1.067 303 I CB 1.655 39.508 38.000 -0.244 0.000 1.233 303 I HN 0.457 nan 8.210 nan 0.000 0.431 304 L N 4.953 126.057 121.223 -0.199 0.000 2.235 304 L HA 0.883 5.225 4.340 0.002 0.000 0.260 304 L C -0.150 176.718 176.870 -0.004 0.000 1.025 304 L CA -0.520 54.251 54.840 -0.114 0.000 0.836 304 L CB 1.790 43.715 42.059 -0.222 0.000 1.395 304 L HN 0.641 nan 8.230 nan 0.000 0.443 305 A N -0.048 122.819 122.820 0.077 0.000 2.356 305 A HA 0.677 4.998 4.320 0.002 0.000 0.310 305 A C -0.577 177.058 177.584 0.085 0.000 1.075 305 A CA -0.457 51.647 52.037 0.111 0.000 0.746 305 A CB 1.442 20.519 19.000 0.128 0.000 1.221 305 A HN 0.496 nan 8.150 nan 0.000 0.443 306 S N 0.367 116.067 115.700 0.001 0.000 2.564 306 S HA 0.185 4.656 4.470 0.002 0.000 0.278 306 S C 0.601 175.259 174.600 0.097 0.000 1.333 306 S CA -0.144 58.092 58.200 0.060 0.000 1.048 306 S CB 0.016 63.181 63.200 -0.058 0.000 0.900 306 S HN 0.724 nan 8.310 nan 0.000 0.505 307 H N 3.039 122.133 119.070 0.039 0.000 2.622 307 H HA 0.113 4.670 4.556 0.002 0.000 0.269 307 H C 0.259 175.550 175.328 -0.061 0.000 0.977 307 H CA 0.384 56.424 56.048 -0.013 0.000 1.179 307 H CB 0.402 30.155 29.762 -0.015 0.000 1.458 307 H HN 0.694 nan 8.280 nan 0.000 0.531 308 Y N 0.520 120.834 120.300 0.024 0.000 2.524 308 Y HA 0.215 4.766 4.550 0.002 0.000 0.270 308 Y C 0.764 176.614 175.900 -0.082 0.000 1.094 308 Y CA 0.326 58.407 58.100 -0.032 0.000 1.276 308 Y CB 0.811 39.232 38.460 -0.065 0.000 1.130 308 Y HN -0.123 nan 8.280 nan 0.000 0.536 309 R N -0.017 120.480 120.500 -0.005 0.000 2.808 309 R HA 0.313 4.655 4.340 0.002 0.000 0.272 309 R C -2.772 173.325 176.300 -0.339 0.000 0.995 309 R CA -2.099 53.910 56.100 -0.152 0.000 0.917 309 R CB 1.359 31.559 30.300 -0.166 0.000 1.217 309 R HN -0.291 nan 8.270 nan 0.000 0.471 310 P HA 0.105 nan 4.420 nan 0.000 0.237 310 P C -1.197 175.097 177.300 -1.677 0.000 1.788 310 P CA 0.306 62.693 63.100 -1.189 0.000 1.061 310 P CB 0.160 31.002 31.700 -1.431 0.000 1.967 311 E N 0.782 120.348 120.200 -1.056 0.000 2.367 311 E HA 0.510 4.861 4.350 0.002 0.000 0.273 311 E C -0.957 175.381 176.600 -0.436 0.000 0.903 311 E CA -0.787 55.161 56.400 -0.753 0.000 0.764 311 E CB 1.379 30.825 29.700 -0.424 0.000 1.252 311 E HN 0.047 nan 8.360 nan 0.000 0.446 312 F N 1.115 120.995 119.950 -0.117 0.000 2.425 312 F HA 0.470 4.998 4.527 0.002 0.000 0.331 312 F C 0.151 175.802 175.800 -0.249 0.000 1.085 312 F CA -0.743 57.175 58.000 -0.137 0.000 1.028 312 F CB 0.908 39.810 39.000 -0.163 0.000 1.177 312 F HN 0.230 nan 8.300 nan 0.000 0.487 313 I N 3.548 124.070 120.570 -0.080 0.000 2.354 313 I HA 0.356 4.527 4.170 0.002 0.000 0.286 313 I C -1.107 174.827 176.117 -0.305 0.000 1.007 313 I CA -0.627 60.505 61.300 -0.279 0.000 1.167 313 I CB 1.171 38.857 38.000 -0.523 0.000 1.320 313 I HN 0.110 nan 8.210 nan 0.000 0.458 314 V N 5.715 125.468 119.914 -0.267 0.000 2.384 314 V HA 0.353 4.474 4.120 0.002 0.000 0.287 314 V C -0.056 175.960 176.094 -0.131 0.000 1.020 314 V CA -0.795 61.353 62.300 -0.253 0.000 0.850 314 V CB 1.588 33.163 31.823 -0.414 0.000 0.987 314 V HN 0.582 nan 8.190 nan 0.000 0.436 315 N N 3.052 121.715 118.700 -0.062 0.000 2.444 315 N HA 0.430 5.171 4.740 0.002 0.000 0.271 315 N C -0.659 174.846 175.510 -0.007 0.000 1.069 315 N CA -0.156 52.902 53.050 0.013 0.000 0.965 315 N CB 1.890 40.423 38.487 0.077 0.000 1.092 315 N HN 0.439 nan 8.380 nan 0.000 0.476 316 V N 3.703 123.605 119.914 -0.020 0.000 2.293 316 V HA 0.177 4.299 4.120 0.002 0.000 0.275 316 V C 1.532 177.584 176.094 -0.070 0.000 1.021 316 V CA -0.718 61.562 62.300 -0.033 0.000 0.815 316 V CB 1.270 33.074 31.823 -0.033 0.000 1.025 316 V HN 0.674 nan 8.190 nan 0.000 0.448 317 K N 3.441 123.803 120.400 -0.064 0.000 1.971 317 K HA -0.228 4.093 4.320 0.002 0.000 0.221 317 K C 1.685 178.136 176.600 -0.249 0.000 1.050 317 K CA 2.410 58.646 56.287 -0.086 0.000 0.967 317 K CB 0.119 32.608 32.500 -0.019 0.000 0.733 317 K HN 0.683 nan 8.250 nan 0.000 0.445 318 E N -0.366 119.629 120.200 -0.341 0.000 2.209 318 E HA -0.140 4.211 4.350 0.002 0.000 0.196 318 E C 1.785 178.087 176.600 -0.497 0.000 0.993 318 E CA 1.911 57.971 56.400 -0.567 0.000 0.819 318 E CB -0.120 29.049 29.700 -0.885 0.000 0.745 318 E HN 0.655 nan 8.360 nan 0.000 0.477 319 T N -3.954 110.406 114.554 -0.323 0.000 3.065 319 T HA 0.243 4.595 4.350 0.002 0.000 0.252 319 T C 1.499 176.184 174.700 -0.026 0.000 1.099 319 T CA 0.201 62.210 62.100 -0.152 0.000 1.063 319 T CB 0.264 69.072 68.868 -0.099 0.000 0.948 319 T HN 0.220 nan 8.240 nan 0.000 0.506 320 G N 2.177 110.914 108.800 -0.105 0.000 2.272 320 G HA2 -0.192 3.770 3.960 0.002 0.000 0.280 320 G HA3 -0.192 3.770 3.960 0.002 0.000 0.280 320 G C -0.309 174.508 174.900 -0.138 0.000 1.067 320 G CA -0.202 44.830 45.100 -0.115 0.000 0.902 320 G HN 0.562 nan 8.290 nan 0.000 0.500 321 K N -0.200 120.150 120.400 -0.083 0.000 2.270 321 K HA 0.646 4.967 4.320 0.002 0.000 0.255 321 K C 0.096 176.663 176.600 -0.055 0.000 0.936 321 K CA -0.823 55.426 56.287 -0.064 0.000 0.809 321 K CB 2.225 34.712 32.500 -0.022 0.000 1.131 321 K HN 0.247 nan 8.250 nan 0.000 0.427 322 I N 4.181 124.720 120.570 -0.053 0.000 2.362 322 I HA 0.314 4.485 4.170 0.002 0.000 0.289 322 I C -0.260 175.826 176.117 -0.052 0.000 0.994 322 I CA -0.819 60.465 61.300 -0.027 0.000 1.158 322 I CB 1.009 39.024 38.000 0.025 0.000 1.315 322 I HN 0.232 nan 8.210 nan 0.000 0.451 323 L N 7.031 128.207 121.223 -0.077 0.000 2.295 323 L HA 0.535 4.876 4.340 0.002 0.000 0.285 323 L C -0.570 176.223 176.870 -0.128 0.000 1.035 323 L CA -0.674 54.113 54.840 -0.089 0.000 0.806 323 L CB 1.326 43.336 42.059 -0.082 0.000 1.214 323 L HN 0.429 nan 8.230 nan 0.000 0.426 324 L N 4.542 125.697 121.223 -0.113 0.000 2.277 324 L HA 0.414 4.756 4.340 0.002 0.000 0.284 324 L C -0.533 176.257 176.870 -0.134 0.000 1.028 324 L CA -0.631 54.126 54.840 -0.138 0.000 0.835 324 L CB 1.605 43.583 42.059 -0.135 0.000 1.215 324 L HN 0.334 nan 8.230 nan 0.000 0.425 325 V N 2.103 121.935 119.914 -0.136 0.000 2.333 325 V HA 0.151 4.273 4.120 0.002 0.000 0.274 325 V C 0.136 176.110 176.094 -0.199 0.000 1.028 325 V CA -0.594 61.645 62.300 -0.103 0.000 0.851 325 V CB 1.547 33.348 31.823 -0.037 0.000 1.000 325 V HN 0.601 nan 8.190 nan 0.000 0.456 326 D N 4.515 124.767 120.400 -0.248 0.000 2.325 326 D HA 0.075 4.717 4.640 0.002 0.000 0.251 326 D C 0.338 176.398 176.300 -0.399 0.000 1.196 326 D CA -0.299 53.444 54.000 -0.428 0.000 0.866 326 D CB 1.148 41.754 40.800 -0.324 0.000 1.101 326 D HN 0.659 nan 8.370 nan 0.000 0.476 327 Y N 1.175 121.197 120.300 -0.463 0.000 2.470 327 Y HA 0.130 4.681 4.550 0.002 0.000 0.284 327 Y C 1.908 177.515 175.900 -0.489 0.000 1.188 327 Y CA 0.017 57.813 58.100 -0.507 0.000 1.269 327 Y CB -0.764 37.315 38.460 -0.634 0.000 1.094 327 Y HN 0.229 nan 8.280 nan 0.000 0.518 328 T N -3.447 110.835 114.554 -0.454 0.000 3.035 328 T HA -0.037 4.314 4.350 0.002 0.000 0.268 328 T C 0.147 174.867 174.700 0.033 0.000 1.109 328 T CA 0.942 62.896 62.100 -0.243 0.000 1.119 328 T CB -0.040 68.704 68.868 -0.206 0.000 0.900 328 T HN 0.321 nan 8.240 nan 0.000 0.503 329 D N -0.108 120.270 120.400 -0.037 0.000 2.365 329 D HA 0.244 4.885 4.640 0.002 0.000 0.235 329 D C 0.473 176.755 176.300 -0.030 0.000 1.368 329 D CA -0.455 53.549 54.000 0.007 0.000 1.001 329 D CB 0.978 41.777 40.800 -0.001 0.000 1.364 329 D HN 0.156 nan 8.370 nan 0.000 0.577 330 L N 2.572 123.784 121.223 -0.019 0.000 2.554 330 L HA 0.153 4.494 4.340 0.002 0.000 0.226 330 L C 1.472 178.323 176.870 -0.031 0.000 1.137 330 L CA 0.427 55.239 54.840 -0.046 0.000 0.863 330 L CB -0.075 41.943 42.059 -0.067 0.000 0.985 330 L HN 0.240 nan 8.230 nan 0.000 0.451 331 N N -0.404 118.287 118.700 -0.013 0.000 2.368 331 N HA 0.004 4.745 4.740 0.002 0.000 0.178 331 N C 0.375 175.874 175.510 -0.018 0.000 1.021 331 N CA 0.363 53.405 53.050 -0.014 0.000 0.875 331 N CB 0.323 38.810 38.487 -0.001 0.000 1.020 331 N HN 0.191 nan 8.380 nan 0.000 0.433 332 N N 1.635 120.325 118.700 -0.017 0.000 3.091 332 N HA 0.128 4.869 4.740 0.002 0.000 0.255 332 N C -1.330 174.161 175.510 -0.032 0.000 1.204 332 N CA -0.227 52.811 53.050 -0.021 0.000 0.990 332 N CB 1.154 39.632 38.487 -0.015 0.000 1.260 332 N HN 0.123 nan 8.380 nan 0.000 0.502 333 L N 1.872 123.074 121.223 -0.035 0.000 2.385 333 L HA 0.149 4.491 4.340 0.002 0.000 0.281 333 L C 0.203 177.046 176.870 -0.045 0.000 1.106 333 L CA 0.114 54.928 54.840 -0.043 0.000 0.856 333 L CB 0.111 42.150 42.059 -0.033 0.000 1.186 333 L HN 0.065 nan 8.230 nan 0.000 0.453 334 K N 3.699 124.060 120.400 -0.066 0.000 2.201 334 K HA 0.520 4.841 4.320 0.002 0.000 0.278 334 K C -0.224 176.332 176.600 -0.075 0.000 1.027 334 K CA -0.345 55.900 56.287 -0.070 0.000 0.909 334 K CB 1.084 33.531 32.500 -0.089 0.000 1.062 334 K HN 0.740 nan 8.250 nan 0.000 0.465 335 T N -1.294 113.227 114.554 -0.055 0.000 2.883 335 T HA 0.401 4.752 4.350 0.002 0.000 0.301 335 T C -0.500 174.169 174.700 -0.052 0.000 1.158 335 T CA -0.800 61.269 62.100 -0.051 0.000 1.007 335 T CB 1.834 70.697 68.868 -0.010 0.000 1.186 335 T HN 0.265 nan 8.240 nan 0.000 0.499 336 T N 1.883 116.401 114.554 -0.060 0.000 2.815 336 T HA 0.428 4.779 4.350 0.002 0.000 0.289 336 T C -0.717 173.955 174.700 -0.047 0.000 1.000 336 T CA -0.567 61.500 62.100 -0.056 0.000 0.958 336 T CB 1.200 70.025 68.868 -0.071 0.000 0.944 336 T HN 0.793 nan 8.240 nan 0.000 0.442 337 E N 4.558 124.739 120.200 -0.031 0.000 2.014 337 E HA 0.304 4.655 4.350 0.002 0.000 0.275 337 E C -0.606 175.977 176.600 -0.027 0.000 0.997 337 E CA -0.447 55.940 56.400 -0.022 0.000 0.804 337 E CB 0.336 30.034 29.700 -0.003 0.000 1.090 337 E HN 0.582 nan 8.360 nan 0.000 0.401 338 I N 3.631 124.176 120.570 -0.042 0.000 2.312 338 I HA 0.087 4.258 4.170 0.002 0.000 0.291 338 I C 0.225 176.298 176.117 -0.072 0.000 1.031 338 I CA -0.429 60.837 61.300 -0.056 0.000 1.293 338 I CB 1.475 39.434 38.000 -0.070 0.000 1.403 338 I HN 0.379 nan 8.210 nan 0.000 0.484 339 S N 5.227 120.894 115.700 -0.055 0.000 2.498 339 S HA 0.383 4.854 4.470 0.002 0.000 0.281 339 S C 0.594 175.033 174.600 -0.269 0.000 1.265 339 S CA -0.222 57.934 58.200 -0.072 0.000 1.071 339 S CB 1.099 64.352 63.200 0.087 0.000 0.894 339 S HN 0.801 nan 8.310 nan 0.000 0.491 340 A N 3.557 126.057 122.820 -0.533 0.000 2.385 340 A HA 0.804 5.125 4.320 0.002 0.000 0.209 340 A C -0.130 176.875 177.584 -0.965 0.000 2.123 340 A CA -0.173 51.530 52.037 -0.555 0.000 1.674 340 A CB 0.141 18.941 19.000 -0.332 0.000 1.212 340 A HN 0.596 nan 8.150 nan 0.000 0.422 341 E N -0.271 119.497 120.200 -0.719 0.000 2.372 341 E HA 0.495 4.847 4.350 0.002 0.000 0.279 341 E C -1.094 175.375 176.600 -0.218 0.000 0.946 341 E CA -0.499 55.601 56.400 -0.499 0.000 0.769 341 E CB 1.229 30.815 29.700 -0.190 0.000 1.230 341 E HN 0.432 nan 8.360 nan 0.000 0.442 342 R N 2.151 122.652 120.500 0.001 0.000 2.694 342 R HA 0.293 4.634 4.340 0.002 0.000 0.268 342 R C -0.308 175.871 176.300 -0.201 0.000 1.061 342 R CA 0.300 56.251 56.100 -0.247 0.000 1.133 342 R CB 0.063 30.065 30.300 -0.497 0.000 1.020 342 R HN 0.680 nan 8.270 nan 0.000 0.475 343 F N -1.322 118.640 119.950 0.020 0.000 2.999 343 F HA -0.208 4.320 4.527 0.002 0.000 0.291 343 F C -0.006 175.820 175.800 0.044 0.000 0.824 343 F CA -0.156 57.857 58.000 0.022 0.000 1.255 343 F CB -2.107 36.907 39.000 0.023 0.000 1.333 343 F HN 0.403 nan 8.300 nan 0.000 0.502 344 L N 0.367 121.643 121.223 0.089 0.000 2.525 344 L HA 0.143 4.484 4.340 0.002 0.000 0.278 344 L C 1.375 178.355 176.870 0.183 0.000 1.218 344 L CA 0.663 55.554 54.840 0.085 0.000 0.878 344 L CB 0.576 42.645 42.059 0.017 0.000 1.127 344 L HN 0.363 nan 8.230 nan 0.000 0.492 345 H N 1.036 120.148 119.070 0.071 0.000 5.025 345 H HA 0.202 4.759 4.556 0.002 0.000 0.095 345 H C -0.559 174.825 175.328 0.093 0.000 1.287 345 H CA 0.194 56.300 56.048 0.097 0.000 0.619 345 H CB 0.521 30.346 29.762 0.104 0.000 1.585 345 H HN 0.723 nan 8.280 nan 0.000 0.173 346 D N -0.113 120.300 120.400 0.022 0.000 2.442 346 D HA 0.562 5.203 4.640 0.002 0.000 0.254 346 D C 0.390 176.735 176.300 0.075 0.000 1.069 346 D CA -0.293 53.702 54.000 -0.008 0.000 1.017 346 D CB 1.787 42.553 40.800 -0.057 0.000 1.172 346 D HN 0.723 nan 8.370 nan 0.000 0.561 347 G N -2.693 106.202 108.800 0.160 0.000 2.320 347 G HA2 0.592 4.553 3.960 0.002 0.000 0.296 347 G HA3 0.592 4.553 3.960 0.002 0.000 0.296 347 G C -1.164 173.954 174.900 0.362 0.000 1.306 347 G CA -0.331 44.875 45.100 0.177 0.000 0.836 347 G HN 0.887 nan 8.290 nan 0.000 0.517 348 G N -1.479 107.541 108.800 0.366 0.000 2.649 348 G HA2 0.663 4.624 3.960 0.002 0.000 0.290 348 G HA3 0.663 4.624 3.960 0.002 0.000 0.290 348 G C -1.107 174.093 174.900 0.500 0.000 1.426 348 G CA -0.869 44.560 45.100 0.548 0.000 0.794 348 G HN 0.712 nan 8.290 nan 0.000 0.483 349 L N 1.326 122.923 121.223 0.622 0.000 2.399 349 L HA 0.321 4.662 4.340 0.002 0.000 0.266 349 L C 0.733 177.762 176.870 0.265 0.000 1.114 349 L CA -1.025 54.032 54.840 0.362 0.000 0.804 349 L CB 1.070 43.316 42.059 0.312 0.000 1.146 349 L HN 0.775 nan 8.230 nan 0.000 0.451 350 D N 1.275 121.762 120.400 0.145 0.000 2.380 350 D HA -0.012 4.629 4.640 0.002 0.000 0.254 350 D C 1.126 177.395 176.300 -0.052 0.000 1.288 350 D CA 0.023 54.104 54.000 0.136 0.000 1.008 350 D CB 0.772 41.695 40.800 0.204 0.000 1.099 350 D HN 0.604 nan 8.370 nan 0.000 0.537 351 G N -0.719 108.047 108.800 -0.057 0.000 2.450 351 G HA2 -0.276 3.685 3.960 0.002 0.000 0.220 351 G HA3 -0.276 3.685 3.960 0.002 0.000 0.220 351 G C 1.519 176.223 174.900 -0.327 0.000 1.130 351 G CA 1.367 46.337 45.100 -0.218 0.000 0.760 351 G HN 0.593 nan 8.290 nan 0.000 0.557 352 S N -0.927 114.705 115.700 -0.113 0.000 2.561 352 S HA 0.032 4.503 4.470 0.002 0.000 0.225 352 S C 1.054 175.692 174.600 0.064 0.000 0.977 352 S CA 0.881 59.084 58.200 0.004 0.000 0.926 352 S CB -0.451 62.833 63.200 0.141 0.000 0.769 352 S HN 0.659 nan 8.310 nan 0.000 0.533 353 H N -0.383 118.702 119.070 0.026 0.000 3.080 353 H HA -0.161 4.396 4.556 0.001 0.000 0.254 353 H C 1.329 176.682 175.328 0.041 0.000 1.179 353 H CA 1.052 57.049 56.048 -0.084 0.000 1.144 353 H CB -1.212 28.330 29.762 -0.365 0.000 1.261 353 H HN 0.502 nan 8.280 nan 0.000 0.333 354 R N -0.068 120.444 120.500 0.020 0.000 2.175 354 R HA 0.106 4.447 4.340 0.002 0.000 0.202 354 R C -0.314 175.621 176.300 -0.610 0.000 1.018 354 R CA 0.575 56.338 56.100 -0.562 0.000 1.029 354 R CB 0.538 30.265 30.300 -0.956 0.000 0.959 354 R HN 0.210 nan 8.270 nan 0.000 0.480 355 Y N -0.211 120.052 120.300 -0.061 0.000 2.341 355 Y HA 0.285 4.836 4.550 0.002 0.000 0.337 355 Y C -0.704 175.180 175.900 -0.028 0.000 1.014 355 Y CA -1.328 56.717 58.100 -0.091 0.000 1.111 355 Y CB 1.258 39.666 38.460 -0.088 0.000 1.194 355 Y HN -0.092 nan 8.280 nan 0.000 0.462 356 F N 5.144 125.033 119.950 -0.101 0.000 2.411 356 F HA 0.605 5.133 4.527 0.002 0.000 0.350 356 F C -0.865 174.780 175.800 -0.258 0.000 1.114 356 F CA -1.741 56.179 58.000 -0.134 0.000 1.135 356 F CB 0.231 39.164 39.000 -0.111 0.000 1.120 356 F HN 0.330 nan 8.300 nan 0.000 0.495 357 I N 5.904 126.014 120.570 -0.767 0.000 2.382 357 I HA 0.320 4.491 4.170 0.002 0.000 0.286 357 I C -0.182 175.253 176.117 -1.138 0.000 1.002 357 I CA -0.434 60.255 61.300 -1.018 0.000 1.135 357 I CB 1.836 39.012 38.000 -1.374 0.000 1.288 357 I HN 0.579 nan 8.210 nan 0.000 0.448 358 T N 4.569 118.556 114.554 -0.945 0.000 2.906 358 T HA 0.739 5.090 4.350 0.002 0.000 0.295 358 T C -0.865 173.670 174.700 -0.276 0.000 1.061 358 T CA -0.513 61.205 62.100 -0.637 0.000 1.000 358 T CB 1.582 69.953 68.868 -0.829 0.000 1.103 358 T HN 0.608 nan 8.240 nan 0.000 0.486 359 A N 2.480 125.249 122.820 -0.085 0.000 2.309 359 A HA 0.705 5.027 4.320 0.002 0.000 0.290 359 A C 0.551 178.156 177.584 0.036 0.000 1.206 359 A CA -0.332 51.707 52.037 0.003 0.000 0.850 359 A CB 0.004 19.038 19.000 0.056 0.000 1.118 359 A HN 1.158 nan 8.150 nan 0.000 0.523 360 A N 3.689 126.527 122.820 0.031 0.000 3.016 360 A HA 0.366 4.688 4.320 0.002 0.000 0.303 360 A C 1.134 178.794 177.584 0.127 0.000 1.507 360 A CA -0.279 51.809 52.037 0.086 0.000 1.196 360 A CB -0.776 18.250 19.000 0.044 0.000 1.169 360 A HN 1.014 nan 8.150 nan 0.000 0.544 361 N N 2.652 121.433 118.700 0.136 0.000 2.036 361 N HA -0.257 4.484 4.740 0.002 0.000 0.195 361 N C 1.451 176.996 175.510 0.058 0.000 1.037 361 N CA 2.299 55.405 53.050 0.093 0.000 0.855 361 N CB -0.595 37.933 38.487 0.068 0.000 1.033 361 N HN 0.486 nan 8.380 nan 0.000 0.423 362 A N -0.076 122.759 122.820 0.024 0.000 2.125 362 A HA -0.007 4.315 4.320 0.002 0.000 0.219 362 A C 2.025 179.601 177.584 -0.013 0.000 1.156 362 A CA 0.960 52.924 52.037 -0.121 0.000 0.671 362 A CB -0.398 18.264 19.000 -0.564 0.000 0.794 362 A HN 0.408 nan 8.150 nan 0.000 0.459 363 R N -0.913 119.651 120.500 0.106 0.000 2.393 363 R HA 0.085 4.426 4.340 0.002 0.000 0.244 363 R C -0.297 176.053 176.300 0.083 0.000 0.920 363 R CA 0.090 56.258 56.100 0.114 0.000 1.076 363 R CB 0.163 30.572 30.300 0.182 0.000 1.119 363 R HN 0.447 nan 8.270 nan 0.000 0.524 364 N N 1.508 120.256 118.700 0.080 0.000 2.725 364 N HA -0.162 4.579 4.740 0.002 0.000 0.249 364 N C -0.898 174.661 175.510 0.083 0.000 1.103 364 N CA 1.344 54.450 53.050 0.092 0.000 0.707 364 N CB -0.633 37.900 38.487 0.076 0.000 1.043 364 N HN 0.200 nan 8.380 nan 0.000 0.553 365 K N 0.280 120.718 120.400 0.064 0.000 2.281 365 K HA 0.584 4.905 4.320 0.002 0.000 0.242 365 K C 0.389 176.993 176.600 0.006 0.000 0.971 365 K CA -0.606 55.701 56.287 0.033 0.000 0.834 365 K CB 1.895 34.403 32.500 0.013 0.000 1.181 365 K HN 0.028 nan 8.250 nan 0.000 0.435 366 L N 1.622 122.831 121.223 -0.024 0.000 2.333 366 L HA 0.438 4.779 4.340 0.002 0.000 0.280 366 L C -0.548 176.223 176.870 -0.165 0.000 1.004 366 L CA -1.186 53.602 54.840 -0.086 0.000 0.820 366 L CB 1.921 43.957 42.059 -0.039 0.000 1.247 366 L HN 0.132 nan 8.230 nan 0.000 0.416 367 V N 4.143 123.904 119.914 -0.255 0.000 2.483 367 V HA 0.453 4.574 4.120 0.002 0.000 0.295 367 V C -0.088 175.757 176.094 -0.416 0.000 1.035 367 V CA -0.617 61.507 62.300 -0.294 0.000 0.896 367 V CB 2.247 33.905 31.823 -0.276 0.000 0.986 367 V HN 0.407 nan 8.190 nan 0.000 0.447 368 V N 5.745 125.404 119.914 -0.426 0.000 2.448 368 V HA 0.533 4.654 4.120 0.002 0.000 0.295 368 V C -0.460 175.374 176.094 -0.433 0.000 1.025 368 V CA -0.540 61.424 62.300 -0.559 0.000 0.859 368 V CB 1.752 33.023 31.823 -0.919 0.000 0.988 368 V HN 0.564 nan 8.190 nan 0.000 0.431 369 I N 3.220 123.620 120.570 -0.283 0.000 2.474 369 I HA 0.412 4.584 4.170 0.002 0.000 0.294 369 I C -0.289 175.772 176.117 -0.093 0.000 1.005 369 I CA -0.539 60.675 61.300 -0.142 0.000 1.113 369 I CB 1.894 39.894 38.000 0.000 0.000 1.289 369 I HN 0.599 nan 8.210 nan 0.000 0.436 370 D N 4.071 124.405 120.400 -0.110 0.000 2.347 370 D HA 0.106 4.748 4.640 0.002 0.000 0.235 370 D C 1.259 177.396 176.300 -0.270 0.000 1.149 370 D CA -0.111 53.756 54.000 -0.223 0.000 0.850 370 D CB 1.211 41.943 40.800 -0.113 0.000 1.061 370 D HN 0.693 nan 8.370 nan 0.000 0.487 371 T N 1.119 115.463 114.554 -0.350 0.000 3.035 371 T HA -0.091 4.260 4.350 0.002 0.000 0.268 371 T C 1.587 176.135 174.700 -0.252 0.000 1.109 371 T CA 0.741 62.692 62.100 -0.249 0.000 1.119 371 T CB 0.140 68.898 68.868 -0.182 0.000 0.900 371 T HN 0.356 nan 8.240 nan 0.000 0.503 372 K N 0.687 120.847 120.400 -0.399 0.000 2.021 372 K HA -0.029 4.292 4.320 0.002 0.000 0.205 372 K C 2.116 178.629 176.600 -0.144 0.000 1.047 372 K CA 1.069 57.202 56.287 -0.257 0.000 0.943 372 K CB 0.098 32.375 32.500 -0.373 0.000 0.725 372 K HN 0.170 nan 8.250 nan 0.000 0.439 373 E N -0.412 119.692 120.200 -0.159 0.000 2.385 373 E HA 0.027 4.378 4.350 0.002 0.000 0.194 373 E C 0.601 177.145 176.600 -0.092 0.000 1.013 373 E CA 0.799 57.141 56.400 -0.097 0.000 0.866 373 E CB 0.435 30.091 29.700 -0.073 0.000 0.832 373 E HN 0.578 nan 8.360 nan 0.000 0.500 374 G N 2.556 111.286 108.800 -0.116 0.000 2.289 374 G HA2 -0.294 3.667 3.960 0.002 0.000 0.280 374 G HA3 -0.294 3.667 3.960 0.002 0.000 0.280 374 G C -0.086 174.762 174.900 -0.087 0.000 1.089 374 G CA 0.917 45.955 45.100 -0.103 0.000 0.939 374 G HN 0.333 nan 8.290 nan 0.000 0.499 375 K N -1.379 118.965 120.400 -0.092 0.000 2.556 375 K HA 0.741 5.062 4.320 0.002 0.000 0.274 375 K C -0.466 176.073 176.600 -0.102 0.000 0.966 375 K CA -1.492 54.745 56.287 -0.083 0.000 0.865 375 K CB 1.586 34.046 32.500 -0.067 0.000 1.444 375 K HN 0.521 nan 8.250 nan 0.000 0.433 376 L N 1.925 123.084 121.223 -0.107 0.000 2.453 376 L HA 0.071 4.412 4.340 0.002 0.000 0.272 376 L C 0.152 176.924 176.870 -0.162 0.000 1.182 376 L CA 0.473 55.227 54.840 -0.144 0.000 0.858 376 L CB 1.236 43.216 42.059 -0.133 0.000 1.120 376 L HN 0.704 nan 8.230 nan 0.000 0.474 377 V N 4.208 123.970 119.914 -0.252 0.000 3.151 377 V HA 0.604 4.725 4.120 0.002 0.000 0.241 377 V C 0.537 176.441 176.094 -0.316 0.000 1.173 377 V CA 0.701 62.812 62.300 -0.316 0.000 1.154 377 V CB 0.086 31.567 31.823 -0.569 0.000 0.898 377 V HN 0.982 nan 8.190 nan 0.000 0.473 378 A N -0.343 122.274 122.820 -0.338 0.000 2.583 378 A HA 0.765 5.086 4.320 0.002 0.000 0.292 378 A C -1.780 175.684 177.584 -0.199 0.000 1.045 378 A CA -0.346 51.558 52.037 -0.222 0.000 0.672 378 A CB 1.235 20.127 19.000 -0.180 0.000 1.283 378 A HN 0.087 nan 8.150 nan 0.000 0.419 379 I N 1.295 121.793 120.570 -0.119 0.000 2.534 379 I HA 0.439 4.610 4.170 0.002 0.000 0.286 379 I C -1.118 174.969 176.117 -0.050 0.000 1.094 379 I CA -0.400 60.839 61.300 -0.102 0.000 1.055 379 I CB 2.054 39.998 38.000 -0.093 0.000 1.225 379 I HN 0.571 nan 8.210 nan 0.000 0.435 380 E N 4.479 124.657 120.200 -0.036 0.000 2.272 380 E HA 0.264 4.615 4.350 0.002 0.000 0.269 380 E C -1.394 175.213 176.600 0.011 0.000 0.877 380 E CA -0.685 55.712 56.400 -0.005 0.000 0.755 380 E CB 3.047 32.751 29.700 0.008 0.000 1.192 380 E HN 0.490 nan 8.360 nan 0.000 0.422 381 D N 1.366 121.778 120.400 0.019 0.000 2.351 381 D HA 0.021 4.662 4.640 0.002 0.000 0.251 381 D C 0.988 177.315 176.300 0.045 0.000 1.137 381 D CA 0.191 54.211 54.000 0.034 0.000 0.879 381 D CB 1.196 42.012 40.800 0.027 0.000 1.181 381 D HN 0.440 nan 8.370 nan 0.000 0.448 382 T N 0.633 115.237 114.554 0.082 0.000 3.055 382 T HA 0.155 4.506 4.350 0.002 0.000 0.265 382 T C 1.494 176.226 174.700 0.054 0.000 1.111 382 T CA 0.754 62.922 62.100 0.113 0.000 1.118 382 T CB 0.082 69.116 68.868 0.278 0.000 0.909 382 T HN 0.665 nan 8.240 nan 0.000 0.501 383 G N 0.300 109.112 108.800 0.020 0.000 2.176 383 G HA2 -0.040 3.921 3.960 0.002 0.000 0.253 383 G HA3 -0.040 3.921 3.960 0.002 0.000 0.253 383 G C 0.381 175.219 174.900 -0.103 0.000 0.979 383 G CA -0.056 45.026 45.100 -0.030 0.000 0.641 383 G HN 1.096 nan 8.290 nan 0.000 0.530 384 G N -1.335 107.364 108.800 -0.167 0.000 2.667 384 G HA2 0.618 4.579 3.960 0.002 0.000 0.310 384 G HA3 0.618 4.579 3.960 0.002 0.000 0.310 384 G C -0.703 174.094 174.900 -0.171 0.000 1.259 384 G CA -0.451 44.379 45.100 -0.450 0.000 1.019 384 G HN 0.201 nan 8.290 nan 0.000 0.496 385 Q N 0.766 120.479 119.800 -0.145 0.000 2.340 385 Q HA 0.405 4.746 4.340 0.002 0.000 0.259 385 Q C -0.443 175.651 176.000 0.158 0.000 0.964 385 Q CA -0.180 55.639 55.803 0.027 0.000 0.900 385 Q CB 1.136 29.865 28.738 -0.014 0.000 1.228 385 Q HN 0.721 nan 8.270 nan 0.000 0.449 386 T N 2.290 116.940 114.554 0.160 0.000 3.574 386 T HA -0.091 4.260 4.350 0.002 0.000 0.406 386 T C -2.425 172.360 174.700 0.142 0.000 0.765 386 T CA -0.207 61.967 62.100 0.123 0.000 2.116 386 T CB -1.165 67.734 68.868 0.053 0.000 1.724 386 T HN 0.452 nan 8.240 nan 0.000 0.738 387 P HA 0.096 nan 4.420 nan 0.000 0.268 387 P C -0.270 176.994 177.300 -0.061 0.000 1.204 387 P CA 0.297 63.227 63.100 -0.284 0.000 0.768 387 P CB 0.539 32.082 31.700 -0.262 0.000 0.842 388 H N 5.614 124.569 119.070 -0.192 0.000 2.808 388 H HA 0.210 4.767 4.556 0.002 0.000 0.268 388 H C -2.101 173.155 175.328 -0.121 0.000 1.306 388 H CA -1.898 54.091 56.048 -0.098 0.000 1.565 388 H CB 1.677 31.360 29.762 -0.132 0.000 1.632 388 H HN 0.225 nan 8.280 nan 0.000 0.525 389 P HA 0.070 nan 4.420 nan 0.000 0.227 389 P C 1.010 178.306 177.300 -0.007 0.000 1.161 389 P CA 1.552 64.588 63.100 -0.107 0.000 0.788 389 P CB 1.253 32.969 31.700 0.028 0.000 0.822 390 G N 1.547 110.313 108.800 -0.057 0.000 2.531 390 G HA2 -0.333 3.629 3.960 0.002 0.000 0.274 390 G HA3 -0.333 3.629 3.960 0.002 0.000 0.274 390 G C 0.866 175.854 174.900 0.146 0.000 1.159 390 G CA 0.313 45.548 45.100 0.225 0.000 0.969 390 G HN 0.273 nan 8.290 nan 0.000 0.554 391 R N 1.597 122.137 120.500 0.068 0.000 2.317 391 R HA 0.442 4.783 4.340 0.002 0.000 0.208 391 R C 1.451 177.790 176.300 0.065 0.000 0.914 391 R CA 1.225 57.251 56.100 -0.123 0.000 1.060 391 R CB -0.087 29.750 30.300 -0.772 0.000 1.015 391 R HN 2.064 nan 8.270 nan 0.000 0.498 392 G N 0.378 109.189 108.800 0.019 0.000 2.725 392 G HA2 -0.091 3.870 3.960 0.002 0.000 0.220 392 G HA3 -0.091 3.870 3.960 0.002 0.000 0.220 392 G C -1.018 173.790 174.900 -0.154 0.000 1.357 392 G CA -0.507 44.399 45.100 -0.323 0.000 0.866 392 G HN 0.362 nan 8.290 nan 0.000 0.548 393 A N 0.213 122.810 122.820 -0.372 0.000 2.385 393 A HA 0.728 5.050 4.320 0.002 0.000 0.290 393 A C -0.269 177.413 177.584 0.165 0.000 1.094 393 A CA -0.528 51.550 52.037 0.068 0.000 0.729 393 A CB 0.967 20.065 19.000 0.164 0.000 1.194 393 A HN 0.769 nan 8.150 nan 0.000 0.442 394 N N 2.017 120.904 118.700 0.311 0.000 2.438 394 N HA 0.754 5.495 4.740 0.002 0.000 0.282 394 N C -0.989 174.712 175.510 0.318 0.000 1.037 394 N CA 0.262 53.479 53.050 0.278 0.000 0.942 394 N CB 1.557 40.179 38.487 0.226 0.000 1.136 394 N HN 0.658 nan 8.380 nan 0.000 0.481 395 F N -1.842 118.167 119.950 0.099 0.000 2.741 395 F HA 0.498 5.026 4.527 0.003 0.000 0.313 395 F C -1.280 174.563 175.800 0.071 0.000 1.153 395 F CA -1.200 56.842 58.000 0.070 0.000 0.931 395 F CB 0.625 39.674 39.000 0.081 0.000 1.335 395 F HN -0.017 nan 8.300 nan 0.000 0.460 396 V N 2.697 122.741 119.914 0.217 0.000 2.334 396 V HA 0.192 4.313 4.120 0.002 0.000 0.267 396 V C 0.027 176.251 176.094 0.216 0.000 1.040 396 V CA -0.396 61.958 62.300 0.091 0.000 0.866 396 V CB 0.142 32.009 31.823 0.075 0.000 1.019 396 V HN 0.845 nan 8.190 nan 0.000 0.468 397 H N 7.906 126.987 119.070 0.018 0.000 2.803 397 H HA 0.149 4.707 4.556 0.003 0.000 0.330 397 H C -1.797 173.551 175.328 0.033 0.000 1.057 397 H CA -1.571 54.561 56.048 0.141 0.000 1.458 397 H CB 2.009 31.835 29.762 0.106 0.000 1.470 397 H HN 0.338 nan 8.280 nan 0.000 0.560 398 P HA -0.166 nan 4.420 nan 0.000 0.217 398 P C 1.216 178.526 177.300 0.018 0.000 1.148 398 P CA 2.478 65.538 63.100 -0.067 0.000 0.834 398 P CB 0.331 31.930 31.700 -0.168 0.000 0.783 399 T N -5.923 108.701 114.554 0.116 0.000 3.056 399 T HA 0.087 4.438 4.350 0.002 0.000 0.241 399 T C 1.424 176.118 174.700 -0.010 0.000 1.006 399 T CA 0.162 62.243 62.100 -0.030 0.000 1.115 399 T CB -0.905 67.814 68.868 -0.248 0.000 0.939 399 T HN -0.161 nan 8.240 nan 0.000 0.462 400 F N 2.876 122.882 119.950 0.092 0.000 2.456 400 F HA 0.473 5.001 4.527 0.002 0.000 0.298 400 F C 2.033 177.639 175.800 -0.324 0.000 1.104 400 F CA 0.009 57.904 58.000 -0.176 0.000 1.435 400 F CB -1.003 37.739 39.000 -0.430 0.000 1.078 400 F HN 0.647 nan 8.300 nan 0.000 0.546 401 G N -0.320 108.405 108.800 -0.125 0.000 2.568 401 G HA2 -0.199 3.763 3.960 0.002 0.000 0.222 401 G HA3 -0.199 3.763 3.960 0.002 0.000 0.222 401 G C -2.798 171.913 174.900 -0.314 0.000 1.321 401 G CA -1.220 43.587 45.100 -0.487 0.000 0.893 401 G HN -0.012 nan 8.290 nan 0.000 0.569 402 P HA 0.394 nan 4.420 nan 0.000 0.261 402 P C 0.218 177.359 177.300 -0.265 0.000 1.183 402 P CA 0.773 63.740 63.100 -0.222 0.000 0.761 402 P CB 0.899 32.505 31.700 -0.157 0.000 0.785 403 V N 1.136 120.872 119.914 -0.297 0.000 3.159 403 V HA 0.743 4.864 4.120 0.002 0.000 0.308 403 V C -1.782 174.232 176.094 -0.134 0.000 1.190 403 V CA -1.222 60.912 62.300 -0.276 0.000 1.037 403 V CB 2.387 33.977 31.823 -0.388 0.000 1.060 403 V HN 0.567 nan 8.190 nan 0.000 0.437 404 W N 1.681 122.872 121.300 -0.182 0.000 2.785 404 W HA 0.875 5.537 4.660 0.003 0.000 0.333 404 W C -0.433 176.093 176.519 0.011 0.000 1.062 404 W CA -0.106 57.224 57.345 -0.025 0.000 1.233 404 W CB 1.899 31.391 29.460 0.052 0.000 1.413 404 W HN 1.060 nan 8.180 nan 0.000 0.489 405 A N 3.279 125.915 122.820 -0.307 0.000 2.380 405 A HA 0.824 5.145 4.320 0.002 0.000 0.315 405 A C -1.020 176.115 177.584 -0.748 0.000 1.101 405 A CA -0.576 51.283 52.037 -0.297 0.000 0.771 405 A CB 1.991 21.039 19.000 0.081 0.000 1.287 405 A HN 0.526 nan 8.150 nan 0.000 0.436 406 T N -0.077 114.207 114.554 -0.450 0.000 2.956 406 T HA 0.628 4.980 4.350 0.002 0.000 0.312 406 T C -0.064 174.481 174.700 -0.259 0.000 1.151 406 T CA 0.202 62.045 62.100 -0.428 0.000 1.024 406 T CB 1.085 69.725 68.868 -0.381 0.000 1.140 406 T HN 1.497 nan 8.240 nan 0.000 0.473 407 S N 2.810 118.394 115.700 -0.194 0.000 2.745 407 S HA 0.807 5.278 4.470 0.002 0.000 0.292 407 S C -0.873 173.603 174.600 -0.206 0.000 1.127 407 S CA -0.584 57.575 58.200 -0.067 0.000 1.007 407 S CB 0.724 63.937 63.200 0.021 0.000 1.165 407 S HN 0.836 nan 8.310 nan 0.000 0.544 408 H N -1.050 118.009 119.070 -0.018 0.000 2.821 408 H HA 0.495 5.052 4.556 0.002 0.000 0.373 408 H C 0.363 175.680 175.328 -0.018 0.000 1.165 408 H CA -0.776 55.271 56.048 -0.002 0.000 1.154 408 H CB 1.381 31.135 29.762 -0.014 0.000 1.765 408 H HN 0.491 nan 8.280 nan 0.000 0.549 409 M N 0.646 120.299 119.600 0.088 0.000 2.334 409 M HA 0.064 4.545 4.480 0.002 0.000 0.266 409 M C 1.997 178.309 176.300 0.019 0.000 1.082 409 M CA 1.422 56.720 55.300 -0.003 0.000 1.141 409 M CB 0.186 32.749 32.600 -0.062 0.000 1.380 409 M HN 0.868 nan 8.290 nan 0.000 0.440 410 G N 0.499 109.332 108.800 0.054 0.000 2.623 410 G HA2 -0.045 3.916 3.960 0.002 0.000 0.214 410 G HA3 -0.045 3.916 3.960 0.002 0.000 0.214 410 G C -0.037 174.866 174.900 0.004 0.000 1.138 410 G CA 0.609 45.723 45.100 0.022 0.000 0.794 410 G HN 0.548 nan 8.290 nan 0.000 0.535 411 D N -1.815 118.592 120.400 0.011 0.000 2.759 411 D HA 0.203 4.845 4.640 0.002 0.000 0.321 411 D C -0.161 176.137 176.300 -0.003 0.000 1.267 411 D CA -0.345 53.641 54.000 -0.023 0.000 0.933 411 D CB 0.124 40.877 40.800 -0.078 0.000 1.431 411 D HN -0.040 nan 8.370 nan 0.000 0.504 412 D N -1.021 119.374 120.400 -0.009 0.000 2.328 412 D HA 0.076 4.717 4.640 0.002 0.000 0.226 412 D C 0.150 176.457 176.300 0.013 0.000 1.066 412 D CA -0.119 53.891 54.000 0.016 0.000 0.861 412 D CB -0.479 40.344 40.800 0.039 0.000 0.912 412 D HN 0.390 nan 8.370 nan 0.000 0.521 413 S N -0.539 115.127 115.700 -0.057 0.000 2.592 413 S HA 0.443 4.915 4.470 0.002 0.000 0.271 413 S C -0.000 174.589 174.600 -0.019 0.000 1.326 413 S CA -0.797 57.337 58.200 -0.110 0.000 1.024 413 S CB 1.690 64.723 63.200 -0.277 0.000 0.921 413 S HN -0.012 nan 8.310 nan 0.000 0.527 414 V N 1.802 121.564 119.914 -0.254 0.000 2.487 414 V HA 0.760 4.881 4.120 0.002 0.000 0.298 414 V C 0.175 175.975 176.094 -0.490 0.000 1.028 414 V CA -0.494 61.576 62.300 -0.384 0.000 0.860 414 V CB 1.165 32.541 31.823 -0.744 0.000 0.991 414 V HN 1.232 nan 8.190 nan 0.000 0.427 415 A N 6.052 128.764 122.820 -0.180 0.000 2.350 415 A HA 0.947 5.268 4.320 0.002 0.000 0.324 415 A C -0.991 176.552 177.584 -0.068 0.000 1.118 415 A CA -0.587 51.386 52.037 -0.107 0.000 0.783 415 A CB 1.105 20.151 19.000 0.077 0.000 1.236 415 A HN 0.782 nan 8.150 nan 0.000 0.457 416 L N 2.513 123.712 121.223 -0.040 0.000 2.329 416 L HA 0.648 4.989 4.340 0.002 0.000 0.279 416 L C -0.539 176.309 176.870 -0.036 0.000 1.014 416 L CA -0.448 54.392 54.840 0.000 0.000 0.814 416 L CB 1.715 43.795 42.059 0.037 0.000 1.257 416 L HN 0.726 nan 8.230 nan 0.000 0.424 417 I N 0.921 121.507 120.570 0.027 0.000 2.545 417 I HA 0.565 4.736 4.170 0.002 0.000 0.292 417 I C 0.431 176.475 176.117 -0.122 0.000 1.040 417 I CA -0.385 60.907 61.300 -0.013 0.000 1.068 417 I CB 1.952 40.030 38.000 0.130 0.000 1.251 417 I HN 0.661 nan 8.210 nan 0.000 0.424 418 G N 3.128 111.766 108.800 -0.270 0.000 2.398 418 G HA2 0.326 4.288 3.960 0.002 0.000 0.246 418 G HA3 0.326 4.288 3.960 0.002 0.000 0.246 418 G C 0.428 174.927 174.900 -0.669 0.000 1.289 418 G CA 0.239 45.092 45.100 -0.413 0.000 0.869 418 G HN 0.740 nan 8.290 nan 0.000 0.543 419 T N -1.379 112.792 114.554 -0.640 0.000 3.339 419 T HA 0.243 4.594 4.350 0.002 0.000 0.292 419 T C -0.183 174.104 174.700 -0.689 0.000 1.012 419 T CA -0.372 61.212 62.100 -0.860 0.000 0.937 419 T CB 0.576 69.302 68.868 -0.237 0.000 1.164 419 T HN 0.376 nan 8.240 nan 0.000 0.509 420 D N 2.108 122.137 120.400 -0.617 0.000 2.443 420 D HA 0.331 4.972 4.640 0.002 0.000 0.281 420 D C -1.578 174.566 176.300 -0.259 0.000 1.210 420 D CA -2.325 51.501 54.000 -0.289 0.000 0.875 420 D CB 1.791 42.548 40.800 -0.071 0.000 1.125 420 D HN -0.002 nan 8.370 nan 0.000 0.503 421 P HA -0.141 nan 4.420 nan 0.000 0.218 421 P C 1.060 178.328 177.300 -0.052 0.000 1.148 421 P CA 0.867 63.864 63.100 -0.172 0.000 0.822 421 P CB 0.740 32.416 31.700 -0.040 0.000 0.784 422 E N -0.250 119.947 120.200 -0.004 0.000 2.046 422 E HA -0.035 4.316 4.350 0.002 0.000 0.190 422 E C 2.290 178.875 176.600 -0.025 0.000 0.982 422 E CA 1.537 57.943 56.400 0.010 0.000 0.800 422 E CB -0.823 28.904 29.700 0.045 0.000 0.756 422 E HN 0.301 nan 8.360 nan 0.000 0.449 423 G N -0.506 108.282 108.800 -0.020 0.000 2.595 423 G HA2 -0.080 3.881 3.960 0.002 0.000 0.213 423 G HA3 -0.080 3.881 3.960 0.002 0.000 0.213 423 G C 0.274 174.974 174.900 -0.333 0.000 1.141 423 G CA 0.053 45.088 45.100 -0.108 0.000 0.806 423 G HN 0.190 nan 8.290 nan 0.000 0.530 424 H N -0.285 118.730 119.070 -0.092 0.000 2.511 424 H HA 0.309 4.866 4.556 0.002 0.000 0.228 424 H C -1.849 173.390 175.328 -0.149 0.000 1.424 424 H CA -1.363 54.624 56.048 -0.102 0.000 1.321 424 H CB 1.615 31.313 29.762 -0.108 0.000 1.720 424 H HN 0.079 nan 8.280 nan 0.000 0.512 425 P HA -0.188 nan 4.420 nan 0.000 0.215 425 P C 0.994 178.244 177.300 -0.083 0.000 1.157 425 P CA 1.338 64.389 63.100 -0.081 0.000 0.874 425 P CB 0.457 32.124 31.700 -0.054 0.000 0.790 426 D N -1.626 118.743 120.400 -0.052 0.000 2.263 426 D HA -0.097 4.545 4.640 0.002 0.000 0.208 426 D C 1.338 177.592 176.300 -0.078 0.000 0.971 426 D CA 0.943 54.915 54.000 -0.046 0.000 0.867 426 D CB -0.632 40.157 40.800 -0.017 0.000 0.929 426 D HN 0.184 nan 8.370 nan 0.000 0.492 427 N N 0.080 118.720 118.700 -0.100 0.000 2.356 427 N HA 0.112 4.853 4.740 0.002 0.000 0.178 427 N C 0.218 175.547 175.510 -0.302 0.000 1.075 427 N CA 0.025 52.968 53.050 -0.179 0.000 0.889 427 N CB 0.164 38.561 38.487 -0.149 0.000 0.999 427 N HN -0.005 nan 8.380 nan 0.000 0.464 428 A N 0.456 123.050 122.820 -0.377 0.000 2.548 428 A HA 0.088 4.409 4.320 0.002 0.000 0.247 428 A C -0.108 177.102 177.584 -0.622 0.000 1.067 428 A CA -0.036 51.540 52.037 -0.768 0.000 0.757 428 A CB -0.851 17.655 19.000 -0.823 0.000 0.996 428 A HN 0.519 nan 8.150 nan 0.000 0.504 429 W N 0.265 121.454 121.300 -0.186 0.000 4.849 429 W HA -0.216 4.445 4.660 0.002 0.000 0.358 429 W C 0.315 176.750 176.519 -0.141 0.000 1.331 429 W CA 0.835 58.074 57.345 -0.178 0.000 0.844 429 W CB -1.561 27.787 29.460 -0.187 0.000 2.434 429 W HN 0.677 nan 8.180 nan 0.000 1.458 430 K N 0.551 120.919 120.400 -0.052 0.000 2.316 430 K HA 0.451 4.772 4.320 0.002 0.000 0.251 430 K C 0.250 176.779 176.600 -0.119 0.000 0.934 430 K CA -1.278 54.965 56.287 -0.074 0.000 0.802 430 K CB 1.660 34.089 32.500 -0.120 0.000 1.171 430 K HN -0.233 nan 8.250 nan 0.000 0.426 431 I N 5.025 125.543 120.570 -0.087 0.000 2.494 431 I HA -0.029 4.143 4.170 0.002 0.000 0.289 431 I C 1.153 177.152 176.117 -0.197 0.000 1.106 431 I CA 0.463 61.703 61.300 -0.100 0.000 1.369 431 I CB -0.097 37.878 38.000 -0.042 0.000 1.410 431 I HN 0.636 nan 8.210 nan 0.000 0.523 432 L N 3.981 124.999 121.223 -0.342 0.000 2.375 432 L HA 0.170 4.511 4.340 0.002 0.000 0.215 432 L C 0.416 177.035 176.870 -0.418 0.000 1.108 432 L CA 0.704 55.160 54.840 -0.640 0.000 0.830 432 L CB -0.088 41.134 42.059 -1.394 0.000 0.959 432 L HN 0.576 nan 8.230 nan 0.000 0.457 433 D N -1.678 118.628 120.400 -0.158 0.000 2.648 433 D HA 0.341 4.982 4.640 0.002 0.000 0.244 433 D C -1.549 174.774 176.300 0.039 0.000 1.244 433 D CA -0.192 53.857 54.000 0.081 0.000 0.772 433 D CB 2.200 43.216 40.800 0.361 0.000 1.379 433 D HN -0.252 nan 8.370 nan 0.000 0.428 434 S N 1.272 117.020 115.700 0.080 0.000 2.668 434 S HA 0.753 5.224 4.470 0.002 0.000 0.277 434 S C -1.716 172.916 174.600 0.053 0.000 1.170 434 S CA -0.690 57.461 58.200 -0.082 0.000 0.994 434 S CB -0.026 63.144 63.200 -0.049 0.000 1.051 434 S HN 0.341 nan 8.310 nan 0.000 0.484 435 F N 2.499 122.467 119.950 0.030 0.000 2.631 435 F HA 0.833 5.361 4.527 0.002 0.000 0.308 435 F C -2.983 172.865 175.800 0.080 0.000 1.097 435 F CA -2.340 55.697 58.000 0.061 0.000 0.952 435 F CB 0.887 39.930 39.000 0.072 0.000 1.307 435 F HN 0.271 nan 8.300 nan 0.000 0.450 436 P HA 0.451 nan 4.420 nan 0.000 0.278 436 P C -0.937 176.634 177.300 0.452 0.000 1.238 436 P CA 0.120 63.400 63.100 0.301 0.000 0.794 436 P CB 1.936 33.794 31.700 0.262 0.000 0.955 437 A N 2.713 125.654 122.820 0.202 0.000 3.944 437 A HA 0.403 4.724 4.320 0.002 0.000 0.151 437 A C 1.711 179.098 177.584 -0.328 0.000 1.301 437 A CA -0.486 51.468 52.037 -0.138 0.000 1.020 437 A CB -0.648 18.357 19.000 0.008 0.000 1.627 437 A HN 0.463 nan 8.150 nan 0.000 0.661 438 L N -0.590 120.398 121.223 -0.391 0.000 2.046 438 L HA 0.193 4.534 4.340 0.002 0.000 0.208 438 L C 1.295 178.166 176.870 0.001 0.000 1.077 438 L CA 1.468 56.227 54.840 -0.136 0.000 0.747 438 L CB -0.305 41.675 42.059 -0.130 0.000 0.896 438 L HN 0.947 nan 8.230 nan 0.000 0.432 439 G N -2.460 106.335 108.800 -0.009 0.000 2.315 439 G HA2 0.342 4.303 3.960 0.002 0.000 0.294 439 G HA3 0.342 4.303 3.960 0.002 0.000 0.294 439 G C -0.739 174.164 174.900 0.006 0.000 1.300 439 G CA -0.438 44.669 45.100 0.013 0.000 0.843 439 G HN 0.183 nan 8.290 nan 0.000 0.527 440 G N -1.756 107.047 108.800 0.005 0.000 2.651 440 G HA2 0.559 4.521 3.960 0.002 0.000 0.260 440 G HA3 0.559 4.521 3.960 0.002 0.000 0.260 440 G C 1.313 176.211 174.900 -0.004 0.000 1.216 440 G CA 1.214 46.317 45.100 0.004 0.000 0.913 440 G HN 2.390 nan 8.290 nan 0.000 0.535 441 G N -1.684 107.110 108.800 -0.010 0.000 2.132 441 G HA2 -0.164 3.797 3.960 0.002 0.000 0.234 441 G HA3 -0.164 3.797 3.960 0.002 0.000 0.234 441 G C 0.596 175.475 174.900 -0.036 0.000 0.989 441 G CA 0.752 45.835 45.100 -0.028 0.000 0.676 441 G HN 1.374 nan 8.290 nan 0.000 0.522 442 S N -0.842 114.845 115.700 -0.023 0.000 2.565 442 S HA 0.657 5.129 4.470 0.002 0.000 0.276 442 S C 1.506 176.041 174.600 -0.109 0.000 1.326 442 S CA 0.012 58.200 58.200 -0.019 0.000 1.045 442 S CB 0.870 64.084 63.200 0.023 0.000 0.918 442 S HN 0.426 nan 8.310 nan 0.000 0.505 443 L N 2.630 123.763 121.223 -0.151 0.000 2.694 443 L HA 0.452 4.794 4.340 0.002 0.000 0.228 443 L C -0.854 175.688 176.870 -0.548 0.000 1.048 443 L CA 0.124 54.676 54.840 -0.481 0.000 0.887 443 L CB 0.307 41.960 42.059 -0.678 0.000 1.265 443 L HN 0.524 nan 8.230 nan 0.000 0.492 444 F N -0.030 120.042 119.950 0.204 0.000 2.569 444 F HA 0.497 5.026 4.527 0.003 0.000 0.312 444 F C -0.427 175.477 175.800 0.174 0.000 1.109 444 F CA -0.690 57.423 58.000 0.189 0.000 0.919 444 F CB 2.222 41.328 39.000 0.177 0.000 1.211 444 F HN -0.290 nan 8.300 nan 0.000 0.446 445 I N 3.029 123.785 120.570 0.310 0.000 2.493 445 I HA 0.672 4.843 4.170 0.002 0.000 0.298 445 I C -1.207 175.085 176.117 0.293 0.000 0.998 445 I CA -0.605 60.846 61.300 0.252 0.000 1.137 445 I CB 1.578 39.634 38.000 0.094 0.000 1.310 445 I HN 0.615 nan 8.210 nan 0.000 0.445 446 K N 3.679 124.312 120.400 0.387 0.000 2.546 446 K HA 0.682 5.004 4.320 0.002 0.000 0.264 446 K C -1.184 175.777 176.600 0.602 0.000 0.937 446 K CA -0.437 56.118 56.287 0.447 0.000 0.833 446 K CB 2.172 34.919 32.500 0.411 0.000 1.378 446 K HN 0.661 nan 8.250 nan 0.000 0.432 447 T N 0.364 115.234 114.554 0.526 0.000 2.711 447 T HA 0.440 4.791 4.350 0.002 0.000 0.302 447 T C -2.247 172.429 174.700 -0.039 0.000 1.373 447 T CA -0.490 61.845 62.100 0.392 0.000 1.000 447 T CB 0.715 69.734 68.868 0.252 0.000 1.483 447 T HN 0.582 nan 8.240 nan 0.000 0.499 448 H N 0.165 118.991 119.070 -0.405 0.000 3.046 448 H HA 0.354 4.913 4.556 0.005 0.000 0.361 448 H C -2.448 172.762 175.328 -0.196 0.000 1.235 448 H CA -1.424 54.324 56.048 -0.500 0.000 1.146 448 H CB 2.401 31.447 29.762 -1.194 0.000 1.859 448 H HN 0.320 nan 8.280 nan 0.000 0.548 449 P HA -0.131 nan 4.420 nan 0.000 0.216 449 P C 0.728 178.066 177.300 0.064 0.000 1.150 449 P CA 1.287 64.306 63.100 -0.135 0.000 0.843 449 P CB 0.380 31.949 31.700 -0.219 0.000 0.787 450 N N -1.614 117.259 118.700 0.289 0.000 2.461 450 N HA 0.007 4.749 4.740 0.002 0.000 0.188 450 N C 0.560 176.164 175.510 0.157 0.000 1.134 450 N CA 0.496 53.676 53.050 0.216 0.000 0.878 450 N CB -0.170 38.452 38.487 0.226 0.000 0.972 450 N HN 0.090 nan 8.380 nan 0.000 0.456 451 S N 0.247 116.035 115.700 0.147 0.000 2.608 451 S HA 0.211 4.682 4.470 0.002 0.000 0.291 451 S C 0.755 175.366 174.600 0.018 0.000 1.146 451 S CA -0.650 57.646 58.200 0.160 0.000 1.043 451 S CB 1.336 64.731 63.200 0.325 0.000 1.037 451 S HN 0.314 nan 8.310 nan 0.000 0.520 452 Q N 1.745 121.444 119.800 -0.169 0.000 2.198 452 Q HA 0.252 4.594 4.340 0.002 0.000 0.209 452 Q C -1.177 174.489 176.000 -0.555 0.000 0.848 452 Q CA -0.210 55.367 55.803 -0.378 0.000 0.974 452 Q CB 0.061 28.499 28.738 -0.499 0.000 1.115 452 Q HN 0.630 nan 8.270 nan 0.000 0.494 453 Y N 0.450 120.790 120.300 0.068 0.000 2.468 453 Y HA 0.539 5.089 4.550 -0.001 0.000 0.342 453 Y C -0.835 175.051 175.900 -0.023 0.000 1.021 453 Y CA -1.749 56.325 58.100 -0.043 0.000 1.079 453 Y CB 1.806 40.161 38.460 -0.176 0.000 1.226 453 Y HN 0.065 nan 8.280 nan 0.000 0.460 454 L N 3.532 124.809 121.223 0.090 0.000 2.316 454 L HA 0.514 4.855 4.340 0.002 0.000 0.280 454 L C -1.808 175.184 176.870 0.203 0.000 1.006 454 L CA -0.840 54.093 54.840 0.156 0.000 0.836 454 L CB 0.083 42.170 42.059 0.048 0.000 1.221 454 L HN 0.452 nan 8.230 nan 0.000 0.418 455 Y N 4.034 124.555 120.300 0.368 0.000 2.323 455 Y HA 0.657 5.208 4.550 0.001 0.000 0.331 455 Y C -0.079 176.008 175.900 0.312 0.000 1.092 455 Y CA -0.678 57.630 58.100 0.346 0.000 1.150 455 Y CB 1.684 40.416 38.460 0.454 0.000 1.200 455 Y HN 0.262 nan 8.280 nan 0.000 0.472 456 V N 3.548 123.678 119.914 0.359 0.000 2.569 456 V HA 0.249 4.370 4.120 0.002 0.000 0.301 456 V C -0.734 175.453 176.094 0.155 0.000 1.044 456 V CA -1.121 61.335 62.300 0.261 0.000 0.874 456 V CB 1.436 33.396 31.823 0.229 0.000 1.002 456 V HN 0.815 nan 8.190 nan 0.000 0.424 457 D N 3.916 124.431 120.400 0.192 0.000 2.451 457 D HA 0.701 5.343 4.640 0.002 0.000 0.259 457 D C 0.308 176.642 176.300 0.058 0.000 1.201 457 D CA -0.390 53.676 54.000 0.111 0.000 1.028 457 D CB 1.650 42.577 40.800 0.211 0.000 1.095 457 D HN 0.708 nan 8.370 nan 0.000 0.539 458 A N -0.669 122.169 122.820 0.030 0.000 2.897 458 A HA 0.310 4.631 4.320 0.002 0.000 0.230 458 A C 1.109 178.703 177.584 0.017 0.000 0.896 458 A CA -0.379 51.663 52.037 0.008 0.000 1.114 458 A CB -0.664 18.324 19.000 -0.020 0.000 1.230 458 A HN 0.463 nan 8.150 nan 0.000 0.481 459 T N 0.875 115.464 114.554 0.059 0.000 2.624 459 T HA -0.239 4.112 4.350 0.002 0.000 0.266 459 T C 1.455 176.179 174.700 0.040 0.000 1.050 459 T CA 2.120 64.274 62.100 0.091 0.000 1.163 459 T CB -0.385 68.593 68.868 0.183 0.000 0.861 459 T HN 0.488 nan 8.240 nan 0.000 0.443 460 L N 0.814 122.044 121.223 0.011 0.000 2.612 460 L HA 0.191 4.532 4.340 0.002 0.000 0.230 460 L C 1.093 177.948 176.870 -0.026 0.000 1.140 460 L CA -0.344 54.487 54.840 -0.015 0.000 0.896 460 L CB -0.535 41.509 42.059 -0.026 0.000 1.065 460 L HN 0.244 nan 8.230 nan 0.000 0.447 461 N N 1.868 120.555 118.700 -0.021 0.000 2.458 461 N HA 0.004 4.746 4.740 0.002 0.000 0.258 461 N C -1.630 173.861 175.510 -0.031 0.000 1.219 461 N CA -0.948 52.088 53.050 -0.023 0.000 0.902 461 N CB 1.674 40.149 38.487 -0.020 0.000 1.076 461 N HN -0.102 nan 8.380 nan 0.000 0.455 462 P HA -0.064 nan 4.420 nan 0.000 0.220 462 P C -0.151 177.128 177.300 -0.034 0.000 1.148 462 P CA 0.944 64.025 63.100 -0.033 0.000 0.803 462 P CB 0.211 31.896 31.700 -0.026 0.000 0.782 463 E N -0.236 119.946 120.200 -0.029 0.000 2.129 463 E HA 0.278 4.629 4.350 0.002 0.000 0.283 463 E C 1.162 177.740 176.600 -0.036 0.000 1.080 463 E CA -0.336 56.047 56.400 -0.029 0.000 0.867 463 E CB 0.549 30.235 29.700 -0.023 0.000 1.056 463 E HN -0.041 nan 8.360 nan 0.000 0.404 464 A N 4.818 127.614 122.820 -0.040 0.000 1.903 464 A HA -0.296 4.025 4.320 0.002 0.000 0.219 464 A C 1.947 179.500 177.584 -0.050 0.000 1.191 464 A CA 2.081 54.090 52.037 -0.046 0.000 0.638 464 A CB -0.428 18.546 19.000 -0.045 0.000 0.823 464 A HN 0.880 nan 8.150 nan 0.000 0.451 465 E N -0.595 119.576 120.200 -0.047 0.000 2.160 465 E HA -0.167 4.185 4.350 0.002 0.000 0.195 465 E C 1.862 178.425 176.600 -0.062 0.000 0.991 465 E CA 1.259 57.626 56.400 -0.056 0.000 0.810 465 E CB -0.170 29.502 29.700 -0.047 0.000 0.742 465 E HN 0.730 nan 8.360 nan 0.000 0.466 466 I N 0.458 120.999 120.570 -0.048 0.000 2.339 466 I HA -0.189 3.982 4.170 0.002 0.000 0.245 466 I C 2.542 178.627 176.117 -0.054 0.000 1.096 466 I CA 0.974 62.247 61.300 -0.046 0.000 1.408 466 I CB -0.256 37.728 38.000 -0.026 0.000 1.092 466 I HN 0.140 nan 8.210 nan 0.000 0.423 467 S N 0.784 116.457 115.700 -0.045 0.000 2.442 467 S HA -0.073 4.398 4.470 0.002 0.000 0.236 467 S C 1.838 176.412 174.600 -0.044 0.000 1.007 467 S CA 0.999 59.178 58.200 -0.035 0.000 0.965 467 S CB -0.786 62.394 63.200 -0.033 0.000 0.773 467 S HN 0.484 nan 8.310 nan 0.000 0.504 468 G N 0.081 108.840 108.800 -0.069 0.000 3.141 468 G HA2 0.473 4.434 3.960 0.002 0.000 0.218 468 G HA3 0.473 4.434 3.960 0.002 0.000 0.218 468 G C 0.049 174.856 174.900 -0.155 0.000 1.170 468 G CA -0.244 44.802 45.100 -0.090 0.000 0.769 468 G HN 0.475 nan 8.290 nan 0.000 0.546 469 S N -1.559 114.044 115.700 -0.162 0.000 2.667 469 S HA 0.739 5.210 4.470 0.002 0.000 0.292 469 S C -1.040 173.418 174.600 -0.238 0.000 1.126 469 S CA -0.521 57.539 58.200 -0.234 0.000 0.881 469 S CB 2.619 65.701 63.200 -0.196 0.000 1.132 469 S HN -0.040 nan 8.310 nan 0.000 0.492 470 V N 0.978 120.714 119.914 -0.298 0.000 2.789 470 V HA 0.788 4.909 4.120 0.002 0.000 0.311 470 V C -0.313 175.663 176.094 -0.196 0.000 1.073 470 V CA -0.801 61.342 62.300 -0.261 0.000 0.921 470 V CB 1.760 33.305 31.823 -0.464 0.000 1.009 470 V HN 1.035 nan 8.190 nan 0.000 0.426 471 A N 3.723 126.428 122.820 -0.193 0.000 2.306 471 A HA 0.852 5.173 4.320 0.002 0.000 0.314 471 A C -0.768 176.669 177.584 -0.245 0.000 1.164 471 A CA -0.446 51.391 52.037 -0.334 0.000 0.822 471 A CB 1.154 19.660 19.000 -0.825 0.000 1.130 471 A HN 0.802 nan 8.150 nan 0.000 0.496 472 V N 2.600 122.329 119.914 -0.308 0.000 2.525 472 V HA 0.424 4.545 4.120 0.002 0.000 0.299 472 V C -1.115 174.804 176.094 -0.292 0.000 1.034 472 V CA -0.268 61.845 62.300 -0.312 0.000 0.863 472 V CB 0.932 32.491 31.823 -0.440 0.000 0.999 472 V HN 0.731 nan 8.190 nan 0.000 0.423 473 F N 1.948 121.907 119.950 0.015 0.000 2.422 473 F HA 0.478 5.006 4.527 0.002 0.000 0.333 473 F C 0.531 176.397 175.800 0.110 0.000 1.095 473 F CA -0.576 57.468 58.000 0.074 0.000 1.038 473 F CB 1.215 40.251 39.000 0.060 0.000 1.156 473 F HN 0.421 nan 8.300 nan 0.000 0.483 474 D N 3.183 123.751 120.400 0.280 0.000 2.411 474 D HA 0.216 4.857 4.640 0.002 0.000 0.225 474 D C 1.136 177.434 176.300 -0.004 0.000 1.156 474 D CA 0.143 54.251 54.000 0.179 0.000 0.874 474 D CB 0.522 41.426 40.800 0.174 0.000 1.034 474 D HN 0.499 nan 8.370 nan 0.000 0.502 475 I N 3.174 123.668 120.570 -0.126 0.000 2.208 475 I HA -0.294 3.877 4.170 0.002 0.000 0.245 475 I C 2.256 178.278 176.117 -0.159 0.000 1.097 475 I CA 1.000 62.178 61.300 -0.204 0.000 1.363 475 I CB 0.012 37.825 38.000 -0.312 0.000 1.051 475 I HN 0.347 nan 8.210 nan 0.000 0.413 476 K N 0.692 121.004 120.400 -0.146 0.000 2.152 476 K HA -0.130 4.191 4.320 0.002 0.000 0.206 476 K C 2.006 178.545 176.600 -0.100 0.000 1.048 476 K CA 1.440 57.658 56.287 -0.114 0.000 0.933 476 K CB -0.189 32.249 32.500 -0.104 0.000 0.721 476 K HN 0.342 nan 8.250 nan 0.000 0.447 477 A N 0.748 123.519 122.820 -0.081 0.000 2.208 477 A HA 0.075 4.396 4.320 0.002 0.000 0.209 477 A C 0.819 178.349 177.584 -0.091 0.000 1.161 477 A CA 0.075 52.075 52.037 -0.062 0.000 0.782 477 A CB -0.225 18.762 19.000 -0.022 0.000 0.816 477 A HN 0.151 nan 8.150 nan 0.000 0.477 478 M N 0.874 120.383 119.600 -0.151 0.000 2.246 478 M HA 0.093 4.574 4.480 0.002 0.000 0.350 478 M C 1.364 177.539 176.300 -0.208 0.000 1.406 478 M CA 0.605 55.788 55.300 -0.195 0.000 1.089 478 M CB 0.818 33.228 32.600 -0.316 0.000 1.782 478 M HN 0.424 nan 8.290 nan 0.000 0.457 479 T N -2.239 112.263 114.554 -0.087 0.000 2.990 479 T HA 0.266 4.617 4.350 0.002 0.000 0.249 479 T C 1.298 175.960 174.700 -0.064 0.000 1.039 479 T CA 0.397 62.456 62.100 -0.068 0.000 1.036 479 T CB 0.222 69.063 68.868 -0.044 0.000 0.994 479 T HN 0.976 nan 8.240 nan 0.000 0.489 480 G N 3.272 112.079 108.800 0.012 0.000 2.176 480 G HA2 -0.259 3.702 3.960 0.002 0.000 0.252 480 G HA3 -0.259 3.702 3.960 0.002 0.000 0.252 480 G C 0.332 175.259 174.900 0.045 0.000 1.024 480 G CA 0.477 45.537 45.100 -0.067 0.000 0.755 480 G HN 0.764 nan 8.290 nan 0.000 0.507 481 D N -0.792 119.638 120.400 0.050 0.000 2.349 481 D HA 0.349 4.990 4.640 0.002 0.000 0.224 481 D C 1.851 178.206 176.300 0.092 0.000 1.029 481 D CA 0.765 54.800 54.000 0.059 0.000 0.879 481 D CB -0.446 40.371 40.800 0.029 0.000 0.906 481 D HN 1.566 nan 8.370 nan 0.000 0.528 482 G N -0.052 108.826 108.800 0.130 0.000 2.213 482 G HA2 -0.272 3.689 3.960 0.002 0.000 0.226 482 G HA3 -0.272 3.689 3.960 0.002 0.000 0.226 482 G C 0.489 175.457 174.900 0.114 0.000 0.992 482 G CA 0.324 45.502 45.100 0.130 0.000 0.632 482 G HN 0.797 nan 8.290 nan 0.000 0.511 483 S N 0.205 115.959 115.700 0.089 0.000 2.655 483 S HA 0.579 5.050 4.470 0.002 0.000 0.265 483 S C -0.492 174.162 174.600 0.091 0.000 1.240 483 S CA -0.226 58.020 58.200 0.077 0.000 0.986 483 S CB 1.530 64.758 63.200 0.047 0.000 0.985 483 S HN 0.122 nan 8.310 nan 0.000 0.562 484 D N 2.880 123.338 120.400 0.097 0.000 2.347 484 D HA 0.379 5.020 4.640 0.002 0.000 0.235 484 D C -2.014 174.324 176.300 0.064 0.000 1.149 484 D CA -1.196 52.883 54.000 0.131 0.000 0.850 484 D CB 0.740 41.660 40.800 0.199 0.000 1.061 484 D HN 0.423 nan 8.370 nan 0.000 0.487 485 P HA 0.031 nan 4.420 nan 0.000 0.266 485 P C 0.004 177.417 177.300 0.187 0.000 1.195 485 P CA -0.057 63.025 63.100 -0.031 0.000 0.768 485 P CB 1.367 32.907 31.700 -0.267 0.000 0.838 486 E N 1.436 121.687 120.200 0.085 0.000 2.392 486 E HA 0.357 4.708 4.350 0.002 0.000 0.259 486 E C -0.258 176.325 176.600 -0.028 0.000 1.108 486 E CA -0.124 56.257 56.400 -0.032 0.000 0.916 486 E CB 0.270 29.905 29.700 -0.108 0.000 0.989 486 E HN 0.458 nan 8.360 nan 0.000 0.432 487 F N -1.227 118.562 119.950 -0.268 0.000 2.613 487 F HA 0.524 5.051 4.527 0.001 0.000 0.310 487 F C -0.749 174.847 175.800 -0.339 0.000 1.085 487 F CA -1.410 56.263 58.000 -0.546 0.000 0.945 487 F CB 1.041 39.304 39.000 -1.227 0.000 1.298 487 F HN 0.113 nan 8.300 nan 0.000 0.455 488 K N 1.138 121.479 120.400 -0.098 0.000 2.156 488 K HA 0.549 4.870 4.320 0.002 0.000 0.271 488 K C -1.031 175.565 176.600 -0.005 0.000 0.995 488 K CA -0.428 55.798 56.287 -0.102 0.000 0.890 488 K CB 1.427 33.849 32.500 -0.130 0.000 1.073 488 K HN 0.882 nan 8.250 nan 0.000 0.454 489 T N 5.108 119.648 114.554 -0.024 0.000 2.743 489 T HA 0.303 4.654 4.350 0.002 0.000 0.292 489 T C -0.224 174.368 174.700 -0.180 0.000 0.972 489 T CA -0.589 61.487 62.100 -0.040 0.000 0.967 489 T CB 0.248 69.112 68.868 -0.006 0.000 0.926 489 T HN 0.397 nan 8.240 nan 0.000 0.459 490 L N 6.468 127.522 121.223 -0.283 0.000 2.264 490 L HA 0.356 4.697 4.340 0.002 0.000 0.289 490 L C -1.770 174.675 176.870 -0.707 0.000 1.044 490 L CA -2.206 52.305 54.840 -0.549 0.000 0.807 490 L CB 1.053 42.798 42.059 -0.522 0.000 1.192 490 L HN 0.357 nan 8.230 nan 0.000 0.425 491 P HA 0.083 nan 4.420 nan 0.000 0.225 491 P C 1.029 177.790 177.300 -0.897 0.000 1.813 491 P CA -0.334 62.329 63.100 -0.728 0.000 1.013 491 P CB 0.268 31.641 31.700 -0.546 0.000 1.961 492 I N 1.613 121.756 120.570 -0.713 0.000 2.113 492 I HA -0.278 3.893 4.170 0.002 0.000 0.242 492 I C 2.371 178.382 176.117 -0.177 0.000 1.064 492 I CA 1.835 62.879 61.300 -0.427 0.000 1.320 492 I CB -2.008 35.777 38.000 -0.359 0.000 1.028 492 I HN 0.160 nan 8.210 nan 0.000 0.406 493 A N 0.108 122.831 122.820 -0.162 0.000 1.933 493 A HA -0.246 4.075 4.320 0.002 0.000 0.218 493 A C 2.393 179.951 177.584 -0.044 0.000 1.175 493 A CA 1.831 53.826 52.037 -0.071 0.000 0.628 493 A CB -0.704 18.256 19.000 -0.067 0.000 0.814 493 A HN 0.560 nan 8.150 nan 0.000 0.444 494 E N -1.188 118.959 120.200 -0.089 0.000 2.051 494 E HA -0.226 4.125 4.350 0.002 0.000 0.192 494 E C 1.728 178.398 176.600 0.117 0.000 0.991 494 E CA 1.345 57.731 56.400 -0.023 0.000 0.799 494 E CB -0.224 29.430 29.700 -0.075 0.000 0.748 494 E HN 0.755 nan 8.360 nan 0.000 0.449 495 W N 0.383 121.639 121.300 -0.073 0.000 2.350 495 W HA -0.043 4.623 4.660 0.010 0.000 0.289 495 W C 2.342 178.802 176.519 -0.099 0.000 1.215 495 W CA 1.061 58.354 57.345 -0.086 0.000 1.236 495 W CB -1.001 28.403 29.460 -0.093 0.000 1.130 495 W HN 0.218 nan 8.180 nan 0.000 0.541 496 A N -0.273 122.627 122.820 0.134 0.000 2.119 496 A HA 0.297 4.618 4.320 0.002 0.000 0.217 496 A C 1.757 179.343 177.584 0.004 0.000 1.153 496 A CA 1.248 53.304 52.037 0.031 0.000 0.692 496 A CB -0.991 18.019 19.000 0.017 0.000 0.799 496 A HN 0.570 nan 8.150 nan 0.000 0.458 497 G N -0.376 108.437 108.800 0.022 0.000 2.359 497 G HA2 -0.215 3.746 3.960 0.002 0.000 0.298 497 G HA3 -0.215 3.746 3.960 0.002 0.000 0.298 497 G C -0.191 174.705 174.900 -0.006 0.000 1.030 497 G CA 0.470 45.572 45.100 0.005 0.000 1.149 497 G HN 0.527 nan 8.290 nan 0.000 0.512 498 I N 0.552 121.119 120.570 -0.004 0.000 2.362 498 I HA 0.282 4.453 4.170 0.002 0.000 0.289 498 I C 1.515 177.626 176.117 -0.009 0.000 0.994 498 I CA -0.695 60.601 61.300 -0.006 0.000 1.158 498 I CB 1.608 39.607 38.000 -0.001 0.000 1.315 498 I HN 0.178 nan 8.210 nan 0.000 0.451 499 T N 3.605 118.153 114.554 -0.009 0.000 2.781 499 T HA -0.060 4.292 4.350 0.002 0.000 0.252 499 T C 0.709 175.402 174.700 -0.013 0.000 1.039 499 T CA 0.463 62.556 62.100 -0.011 0.000 1.147 499 T CB -0.118 68.745 68.868 -0.010 0.000 0.865 499 T HN 0.737 nan 8.240 nan 0.000 0.423 500 E N 1.633 121.826 120.200 -0.011 0.000 2.418 500 E HA 0.373 4.724 4.350 0.002 0.000 0.261 500 E C 0.870 177.459 176.600 -0.019 0.000 1.070 500 E CA -0.081 56.312 56.400 -0.013 0.000 0.931 500 E CB 0.064 29.759 29.700 -0.008 0.000 0.954 500 E HN 0.459 nan 8.360 nan 0.000 0.439 501 G N 2.175 110.961 108.800 -0.025 0.000 2.740 501 G HA2 -0.299 3.662 3.960 0.002 0.000 0.250 501 G HA3 -0.299 3.662 3.960 0.002 0.000 0.250 501 G C -0.653 174.222 174.900 -0.042 0.000 1.358 501 G CA 0.238 45.316 45.100 -0.037 0.000 0.897 501 G HN 0.604 nan 8.290 nan 0.000 0.567 502 Q N 1.079 120.844 119.800 -0.058 0.000 2.965 502 Q HA 0.407 4.748 4.340 0.002 0.000 0.288 502 Q C -2.055 173.900 176.000 -0.075 0.000 0.974 502 Q CA -1.158 54.610 55.803 -0.059 0.000 0.849 502 Q CB 1.533 30.233 28.738 -0.062 0.000 1.280 502 Q HN 0.663 nan 8.270 nan 0.000 0.441 503 P HA -0.017 nan 4.420 nan 0.000 0.266 503 P C -0.576 176.705 177.300 -0.030 0.000 1.195 503 P CA 0.048 63.122 63.100 -0.044 0.000 0.768 503 P CB 0.915 32.616 31.700 0.002 0.000 0.838 504 R N 1.431 121.921 120.500 -0.016 0.000 2.346 504 R HA 0.451 4.792 4.340 0.002 0.000 0.311 504 R C -0.416 175.986 176.300 0.171 0.000 0.983 504 R CA -1.064 55.062 56.100 0.044 0.000 0.880 504 R CB 1.312 31.606 30.300 -0.010 0.000 1.100 504 R HN 0.273 nan 8.270 nan 0.000 0.453 505 V N 4.117 124.099 119.914 0.113 0.000 2.498 505 V HA 0.298 4.419 4.120 0.002 0.000 0.279 505 V C -0.088 176.136 176.094 0.218 0.000 1.048 505 V CA -0.276 62.102 62.300 0.130 0.000 0.967 505 V CB 1.460 33.275 31.823 -0.013 0.000 0.988 505 V HN 0.484 nan 8.190 nan 0.000 0.473 506 V N 5.359 125.448 119.914 0.291 0.000 2.932 506 V HA 0.527 4.648 4.120 0.002 0.000 0.307 506 V C -0.492 175.777 176.094 0.291 0.000 1.147 506 V CA -0.383 62.125 62.300 0.345 0.000 0.951 506 V CB 1.803 33.844 31.823 0.364 0.000 1.031 506 V HN 1.059 nan 8.190 nan 0.000 0.426 507 Q N 2.963 122.965 119.800 0.337 0.000 2.630 507 Q HA -0.138 4.203 4.340 0.002 0.000 0.210 507 Q C -0.085 175.816 176.000 -0.164 0.000 1.400 507 Q CA 0.842 56.614 55.803 -0.051 0.000 0.668 507 Q CB -0.837 27.494 28.738 -0.678 0.000 0.781 507 Q HN 1.424 nan 8.270 nan 0.000 0.311 508 G N 3.048 111.742 108.800 -0.178 0.000 2.467 508 G HA2 0.405 4.367 3.960 0.002 0.000 0.257 508 G HA3 0.405 4.367 3.960 0.002 0.000 0.257 508 G C -0.645 173.990 174.900 -0.442 0.000 1.227 508 G CA 0.098 44.725 45.100 -0.788 0.000 0.835 508 G HN 0.544 nan 8.290 nan 0.000 0.556 509 E N 0.828 120.750 120.200 -0.463 0.000 2.291 509 E HA 0.500 4.851 4.350 0.002 0.000 0.276 509 E C -1.399 175.133 176.600 -0.113 0.000 0.896 509 E CA -0.716 55.575 56.400 -0.181 0.000 0.774 509 E CB 0.894 30.469 29.700 -0.208 0.000 1.227 509 E HN 0.232 nan 8.360 nan 0.000 0.413 510 F N 2.903 122.835 119.950 -0.030 0.000 2.370 510 F HA 0.355 4.881 4.527 -0.001 0.000 0.324 510 F C 1.289 177.100 175.800 0.018 0.000 1.116 510 F CA -0.341 57.675 58.000 0.026 0.000 1.123 510 F CB 0.655 39.673 39.000 0.030 0.000 1.238 510 F HN 0.529 nan 8.300 nan 0.000 0.536 511 N N 1.210 120.108 118.700 0.329 0.000 2.327 511 N HA 0.069 4.810 4.740 0.002 0.000 0.257 511 N C 0.691 176.250 175.510 0.082 0.000 1.281 511 N CA -0.532 52.660 53.050 0.235 0.000 0.942 511 N CB 0.240 38.944 38.487 0.363 0.000 1.199 511 N HN 0.674 nan 8.380 nan 0.000 0.532 512 K N -0.748 119.672 120.400 0.035 0.000 2.063 512 K HA -0.175 4.146 4.320 0.002 0.000 0.208 512 K C 0.147 176.729 176.600 -0.031 0.000 1.048 512 K CA 1.682 57.976 56.287 0.012 0.000 0.928 512 K CB -0.146 32.307 32.500 -0.078 0.000 0.713 512 K HN 0.465 nan 8.250 nan 0.000 0.442 513 D N -0.492 119.889 120.400 -0.032 0.000 2.347 513 D HA 0.014 4.656 4.640 0.002 0.000 0.215 513 D C 0.860 177.070 176.300 -0.149 0.000 0.976 513 D CA 1.132 55.107 54.000 -0.042 0.000 0.884 513 D CB 0.140 40.943 40.800 0.006 0.000 0.915 513 D HN 0.535 nan 8.370 nan 0.000 0.526 514 G N 0.950 109.557 108.800 -0.323 0.000 2.221 514 G HA2 -0.307 3.654 3.960 0.002 0.000 0.265 514 G HA3 -0.307 3.654 3.960 0.002 0.000 0.265 514 G C 1.018 175.926 174.900 0.013 0.000 1.041 514 G CA 1.100 45.782 45.100 -0.697 0.000 0.807 514 G HN 0.426 nan 8.290 nan 0.000 0.502 515 T N -3.760 110.891 114.554 0.162 0.000 3.001 515 T HA 0.469 4.820 4.350 0.002 0.000 0.251 515 T C 0.501 175.354 174.700 0.255 0.000 1.040 515 T CA 0.794 63.023 62.100 0.214 0.000 0.985 515 T CB 0.873 69.828 68.868 0.145 0.000 1.011 515 T HN 0.513 nan 8.240 nan 0.000 0.509 516 E N 0.318 120.675 120.200 0.262 0.000 2.314 516 E HA 0.628 4.979 4.350 0.002 0.000 0.272 516 E C -1.961 174.639 176.600 0.001 0.000 0.884 516 E CA -0.972 55.538 56.400 0.182 0.000 0.753 516 E CB 3.338 33.206 29.700 0.280 0.000 1.213 516 E HN 0.062 nan 8.360 nan 0.000 0.432 517 V N 2.976 122.749 119.914 -0.235 0.000 2.487 517 V HA 0.498 4.619 4.120 0.002 0.000 0.298 517 V C -1.635 174.303 176.094 -0.260 0.000 1.028 517 V CA -0.478 61.435 62.300 -0.644 0.000 0.860 517 V CB 0.658 31.606 31.823 -1.458 0.000 0.991 517 V HN 0.579 nan 8.190 nan 0.000 0.427 518 W N 5.599 126.522 121.300 -0.630 0.000 2.516 518 W HA 0.767 5.426 4.660 -0.002 0.000 0.343 518 W C -0.639 175.424 176.519 -0.760 0.000 1.094 518 W CA -1.054 55.989 57.345 -0.503 0.000 1.250 518 W CB 1.080 30.296 29.460 -0.408 0.000 1.308 518 W HN 0.397 nan 8.180 nan 0.000 0.588 519 F N 0.675 120.654 119.950 0.049 0.000 2.578 519 F HA 0.423 4.950 4.527 0.001 0.000 0.311 519 F C 0.251 176.058 175.800 0.010 0.000 1.094 519 F CA -1.078 56.926 58.000 0.007 0.000 0.923 519 F CB 1.749 40.742 39.000 -0.010 0.000 1.230 519 F HN -0.033 nan 8.300 nan 0.000 0.450 520 S N 1.335 117.153 115.700 0.198 0.000 2.525 520 S HA 0.570 5.042 4.470 0.002 0.000 0.278 520 S C -0.589 174.116 174.600 0.174 0.000 1.234 520 S CA -0.668 57.608 58.200 0.127 0.000 1.058 520 S CB 1.443 64.668 63.200 0.043 0.000 0.983 520 S HN 0.324 nan 8.310 nan 0.000 0.495 521 V N 4.162 124.162 119.914 0.144 0.000 2.257 521 V HA 0.191 4.312 4.120 0.002 0.000 0.269 521 V C -0.747 175.475 176.094 0.213 0.000 1.040 521 V CA -0.722 61.665 62.300 0.145 0.000 0.813 521 V CB -0.023 31.846 31.823 0.077 0.000 1.065 521 V HN 0.897 nan 8.190 nan 0.000 0.457 522 W N 5.999 127.316 121.300 0.028 0.000 2.481 522 W HA 0.442 5.103 4.660 0.002 0.000 0.320 522 W C -0.098 176.433 176.519 0.020 0.000 1.209 522 W CA -0.472 56.889 57.345 0.027 0.000 1.400 522 W CB 0.287 29.771 29.460 0.040 0.000 1.361 522 W HN 0.458 nan 8.180 nan 0.000 0.456 523 N N 2.472 121.308 118.700 0.226 0.000 2.619 523 N HA 0.616 5.358 4.740 0.002 0.000 0.294 523 N C 0.022 175.568 175.510 0.060 0.000 1.279 523 N CA -0.353 52.716 53.050 0.032 0.000 0.867 523 N CB 1.371 39.883 38.487 0.042 0.000 1.329 523 N HN 0.430 nan 8.380 nan 0.000 0.557 524 G N 0.055 108.856 108.800 0.002 0.000 2.664 524 G HA2 0.019 3.980 3.960 0.002 0.000 0.242 524 G HA3 0.019 3.980 3.960 0.002 0.000 0.242 524 G C 0.850 175.805 174.900 0.090 0.000 1.225 524 G CA -0.109 45.014 45.100 0.038 0.000 0.849 524 G HN 0.685 nan 8.290 nan 0.000 0.581 525 K N -0.572 119.892 120.400 0.107 0.000 2.152 525 K HA -0.102 4.219 4.320 0.002 0.000 0.206 525 K C 0.638 177.285 176.600 0.077 0.000 1.048 525 K CA 1.639 57.991 56.287 0.107 0.000 0.933 525 K CB 0.094 32.666 32.500 0.120 0.000 0.721 525 K HN 0.457 nan 8.250 nan 0.000 0.447 526 D N 0.477 120.913 120.400 0.060 0.000 2.424 526 D HA 0.069 4.710 4.640 0.002 0.000 0.220 526 D C -0.147 176.174 176.300 0.035 0.000 1.150 526 D CA 0.222 54.249 54.000 0.045 0.000 0.831 526 D CB 0.633 41.455 40.800 0.038 0.000 0.981 526 D HN 0.329 nan 8.370 nan 0.000 0.500 527 Q N 0.189 120.012 119.800 0.039 0.000 2.418 527 Q HA 0.350 4.691 4.340 0.002 0.000 0.276 527 Q C -0.333 175.688 176.000 0.036 0.000 1.081 527 Q CA -0.810 55.010 55.803 0.029 0.000 0.864 527 Q CB 2.197 30.945 28.738 0.018 0.000 1.384 527 Q HN -0.037 nan 8.270 nan 0.000 0.467 528 E N 0.492 120.708 120.200 0.026 0.000 2.229 528 E HA 0.294 4.645 4.350 0.002 0.000 0.283 528 E C -1.056 175.567 176.600 0.038 0.000 1.030 528 E CA 0.017 56.433 56.400 0.026 0.000 0.836 528 E CB 0.873 30.580 29.700 0.012 0.000 1.068 528 E HN 0.417 nan 8.360 nan 0.000 0.401 529 S N 1.408 117.137 115.700 0.048 0.000 2.751 529 S HA 0.949 5.420 4.470 0.002 0.000 0.310 529 S C -1.183 173.439 174.600 0.036 0.000 1.128 529 S CA -0.383 57.857 58.200 0.067 0.000 0.931 529 S CB 1.860 65.126 63.200 0.110 0.000 1.177 529 S HN 0.728 nan 8.310 nan 0.000 0.530 530 A N 0.433 123.276 122.820 0.038 0.000 2.566 530 A HA 0.705 5.026 4.320 0.002 0.000 0.290 530 A C -2.266 175.317 177.584 -0.001 0.000 1.071 530 A CA -0.675 51.361 52.037 -0.003 0.000 0.658 530 A CB 0.647 19.630 19.000 -0.029 0.000 1.285 530 A HN 0.604 nan 8.150 nan 0.000 0.427 531 L N 0.763 121.951 121.223 -0.060 0.000 2.341 531 L HA 0.670 5.011 4.340 0.002 0.000 0.278 531 L C -0.985 175.779 176.870 -0.176 0.000 1.005 531 L CA -1.068 53.724 54.840 -0.081 0.000 0.818 531 L CB 1.849 43.839 42.059 -0.116 0.000 1.259 531 L HN 0.450 nan 8.230 nan 0.000 0.418 532 V N 3.883 123.735 119.914 -0.103 0.000 2.409 532 V HA 0.366 4.487 4.120 0.002 0.000 0.291 532 V C -0.035 175.949 176.094 -0.185 0.000 1.020 532 V CA -0.612 61.623 62.300 -0.107 0.000 0.848 532 V CB 2.277 34.153 31.823 0.088 0.000 0.990 532 V HN 0.418 nan 8.190 nan 0.000 0.430 533 V N 6.171 125.841 119.914 -0.407 0.000 2.394 533 V HA 0.468 4.589 4.120 0.002 0.000 0.282 533 V C -0.043 175.944 176.094 -0.179 0.000 1.031 533 V CA -0.461 61.537 62.300 -0.503 0.000 0.881 533 V CB 1.709 32.983 31.823 -0.914 0.000 0.982 533 V HN 0.601 nan 8.190 nan 0.000 0.451 534 V N 3.301 123.201 119.914 -0.022 0.000 2.513 534 V HA 0.355 4.476 4.120 0.002 0.000 0.299 534 V C -0.234 175.903 176.094 0.072 0.000 1.035 534 V CA -0.731 61.625 62.300 0.094 0.000 0.889 534 V CB 2.057 34.050 31.823 0.284 0.000 0.988 534 V HN 0.939 nan 8.190 nan 0.000 0.440 535 D N 2.340 122.785 120.400 0.075 0.000 2.336 535 D HA 0.082 4.723 4.640 0.002 0.000 0.249 535 D C 0.868 177.283 176.300 0.192 0.000 1.213 535 D CA 0.051 54.117 54.000 0.109 0.000 0.870 535 D CB 1.265 42.105 40.800 0.067 0.000 1.076 535 D HN 0.696 nan 8.370 nan 0.000 0.483 536 D N 3.023 123.576 120.400 0.257 0.000 2.144 536 D HA -0.187 4.455 4.640 0.002 0.000 0.199 536 D C 1.388 177.953 176.300 0.441 0.000 0.984 536 D CA 1.200 55.456 54.000 0.426 0.000 0.834 536 D CB 0.417 41.540 40.800 0.539 0.000 0.955 536 D HN 0.201 nan 8.370 nan 0.000 0.465 537 K N -0.490 120.099 120.400 0.315 0.000 2.057 537 K HA -0.077 4.244 4.320 0.002 0.000 0.207 537 K C 2.284 179.045 176.600 0.268 0.000 1.049 537 K CA 1.768 58.227 56.287 0.287 0.000 0.931 537 K CB -0.912 31.699 32.500 0.185 0.000 0.714 537 K HN 0.448 nan 8.250 nan 0.000 0.440 538 T N -2.000 112.662 114.554 0.180 0.000 3.014 538 T HA 0.215 4.566 4.350 0.002 0.000 0.250 538 T C 1.024 175.768 174.700 0.074 0.000 1.060 538 T CA -0.136 62.034 62.100 0.116 0.000 1.040 538 T CB -0.015 68.894 68.868 0.068 0.000 0.971 538 T HN 0.201 nan 8.240 nan 0.000 0.497 539 L N 0.325 121.603 121.223 0.092 0.000 4.089 539 L HA -0.160 4.181 4.340 0.002 0.000 0.408 539 L C -0.259 176.713 176.870 0.172 0.000 1.184 539 L CA 0.410 55.306 54.840 0.093 0.000 0.947 539 L CB -1.996 40.006 42.059 -0.095 0.000 2.066 539 L HN 0.509 nan 8.230 nan 0.000 0.851 540 E N 0.127 120.367 120.200 0.066 0.000 2.222 540 E HA 0.527 4.878 4.350 0.002 0.000 0.267 540 E C -0.243 176.170 176.600 -0.312 0.000 0.963 540 E CA -1.242 55.090 56.400 -0.113 0.000 0.837 540 E CB 2.125 31.750 29.700 -0.123 0.000 1.183 540 E HN 0.087 nan 8.360 nan 0.000 0.403 541 L N 2.320 123.036 121.223 -0.846 0.000 2.499 541 L HA -0.001 4.341 4.340 0.002 0.000 0.273 541 L C 0.713 177.345 176.870 -0.398 0.000 1.195 541 L CA 0.782 55.132 54.840 -0.817 0.000 0.882 541 L CB 0.522 41.837 42.059 -1.240 0.000 1.133 541 L HN 0.471 nan 8.230 nan 0.000 0.483 542 K N 2.997 123.238 120.400 -0.265 0.000 2.286 542 K HA 0.176 4.497 4.320 0.002 0.000 0.203 542 K C -0.481 176.003 176.600 -0.193 0.000 1.078 542 K CA 0.674 56.854 56.287 -0.179 0.000 0.957 542 K CB 0.090 32.522 32.500 -0.113 0.000 1.018 542 K HN 0.835 nan 8.250 nan 0.000 0.484 543 H N -1.630 117.165 119.070 -0.458 0.000 3.094 543 H HA 0.477 5.035 4.556 0.004 0.000 0.346 543 H C -1.992 173.035 175.328 -0.503 0.000 1.238 543 H CA -0.767 54.954 56.048 -0.545 0.000 1.209 543 H CB 1.550 30.724 29.762 -0.979 0.000 1.911 543 H HN -0.166 nan 8.280 nan 0.000 0.540 544 V N 5.585 124.969 119.914 -0.883 0.000 2.409 544 V HA 0.357 4.479 4.120 0.002 0.000 0.291 544 V C 0.042 175.759 176.094 -0.627 0.000 1.020 544 V CA -0.543 61.418 62.300 -0.566 0.000 0.848 544 V CB 1.237 32.841 31.823 -0.366 0.000 0.990 544 V HN 0.580 nan 8.190 nan 0.000 0.430 545 I N 5.543 125.890 120.570 -0.372 0.000 2.304 545 I HA 0.464 4.635 4.170 0.002 0.000 0.291 545 I C 0.079 176.119 176.117 -0.130 0.000 1.018 545 I CA -0.184 60.991 61.300 -0.208 0.000 1.260 545 I CB 0.888 38.775 38.000 -0.189 0.000 1.390 545 I HN 0.500 nan 8.210 nan 0.000 0.475 546 K N 5.179 125.525 120.400 -0.091 0.000 2.464 546 K HA 0.513 4.834 4.320 0.002 0.000 0.253 546 K C -1.491 175.097 176.600 -0.021 0.000 0.933 546 K CA -0.869 55.387 56.287 -0.052 0.000 0.801 546 K CB 2.697 35.160 32.500 -0.062 0.000 1.271 546 K HN 0.485 nan 8.250 nan 0.000 0.430 547 D N 1.285 121.683 120.400 -0.004 0.000 2.769 547 D HA 0.036 4.677 4.640 0.002 0.000 0.219 547 D C 0.115 176.424 176.300 0.015 0.000 1.245 547 D CA -0.265 53.739 54.000 0.008 0.000 0.801 547 D CB 1.808 42.618 40.800 0.016 0.000 1.598 547 D HN 0.411 nan 8.370 nan 0.000 0.485 548 E N 1.360 121.570 120.200 0.016 0.000 2.209 548 E HA -0.134 4.217 4.350 0.002 0.000 0.196 548 E C 1.434 178.051 176.600 0.029 0.000 0.993 548 E CA 0.986 57.399 56.400 0.021 0.000 0.819 548 E CB 0.111 29.823 29.700 0.020 0.000 0.745 548 E HN 0.420 nan 8.360 nan 0.000 0.477 549 R N -0.019 120.499 120.500 0.030 0.000 2.240 549 R HA 0.052 4.393 4.340 0.002 0.000 0.203 549 R C 0.972 177.295 176.300 0.038 0.000 1.011 549 R CA -0.107 56.014 56.100 0.036 0.000 1.007 549 R CB -0.059 30.262 30.300 0.036 0.000 0.911 549 R HN -0.040 nan 8.270 nan 0.000 0.468 550 L N 2.168 123.412 121.223 0.036 0.000 2.376 550 L HA 0.096 4.437 4.340 0.002 0.000 0.250 550 L C -0.720 176.178 176.870 0.046 0.000 1.335 550 L CA 0.151 55.014 54.840 0.038 0.000 1.214 550 L CB 0.297 42.374 42.059 0.030 0.000 1.395 550 L HN -0.200 nan 8.230 nan 0.000 0.424 551 V N 2.681 122.625 119.914 0.050 0.000 2.432 551 V HA 0.212 4.333 4.120 0.002 0.000 0.275 551 V C 0.854 176.991 176.094 0.071 0.000 1.043 551 V CA 0.021 62.360 62.300 0.066 0.000 0.925 551 V CB 0.893 32.756 31.823 0.066 0.000 0.985 551 V HN 0.839 nan 8.190 nan 0.000 0.466 552 T N 4.154 118.784 114.554 0.126 0.000 3.433 552 T HA -0.120 4.231 4.350 0.002 0.000 0.412 552 T C -1.659 173.033 174.700 -0.015 0.000 0.768 552 T CA -0.030 62.180 62.100 0.183 0.000 2.077 552 T CB -1.748 67.259 68.868 0.232 0.000 1.700 552 T HN 0.599 nan 8.240 nan 0.000 0.666 553 P HA 0.251 nan 4.420 nan 0.000 0.271 553 P C 0.904 178.041 177.300 -0.272 0.000 1.220 553 P CA 0.096 63.141 63.100 -0.091 0.000 0.768 553 P CB 1.589 33.286 31.700 -0.004 0.000 0.848 554 T N 0.703 115.054 114.554 -0.338 0.000 2.614 554 T HA 0.368 4.719 4.350 0.002 0.000 0.163 554 T C 1.011 175.523 174.700 -0.314 0.000 0.806 554 T CA 0.086 61.893 62.100 -0.488 0.000 1.020 554 T CB -0.800 67.632 68.868 -0.726 0.000 2.539 554 T HN 0.352 nan 8.240 nan 0.000 0.380 555 G N 1.876 110.508 108.800 -0.281 0.000 2.432 555 G HA2 0.497 4.458 3.960 0.002 0.000 0.239 555 G HA3 0.497 4.458 3.960 0.002 0.000 0.239 555 G C -1.000 173.691 174.900 -0.349 0.000 1.291 555 G CA -0.398 44.515 45.100 -0.312 0.000 0.863 555 G HN 0.653 nan 8.290 nan 0.000 0.560 556 K N 0.598 120.555 120.400 -0.739 0.000 2.443 556 K HA 0.482 4.803 4.320 0.002 0.000 0.252 556 K C -1.624 174.395 176.600 -0.969 0.000 0.933 556 K CA -0.470 55.532 56.287 -0.476 0.000 0.792 556 K CB 2.328 34.720 32.500 -0.179 0.000 1.185 556 K HN 0.371 nan 8.250 nan 0.000 0.425 557 F N 1.472 121.383 119.950 -0.064 0.000 2.579 557 F HA 0.249 4.777 4.527 0.003 0.000 0.325 557 F C 0.178 175.769 175.800 -0.349 0.000 1.162 557 F CA -0.952 56.952 58.000 -0.161 0.000 0.946 557 F CB 1.464 40.411 39.000 -0.088 0.000 1.211 557 F HN 0.440 nan 8.300 nan 0.000 0.447 558 N N 2.518 120.911 118.700 -0.512 0.000 2.497 558 N HA 0.090 4.832 4.740 0.002 0.000 0.268 558 N C 0.984 176.341 175.510 -0.254 0.000 1.171 558 N CA 0.002 52.557 53.050 -0.825 0.000 0.948 558 N CB 1.535 39.439 38.487 -0.973 0.000 1.069 558 N HN 0.478 nan 8.380 nan 0.000 0.460 559 V N 4.668 124.485 119.914 -0.162 0.000 2.252 559 V HA -0.292 3.829 4.120 0.002 0.000 0.249 559 V C 1.809 177.925 176.094 0.037 0.000 1.056 559 V CA 1.811 64.107 62.300 -0.006 0.000 1.022 559 V CB -1.093 30.759 31.823 0.047 0.000 0.641 559 V HN 0.748 nan 8.190 nan 0.000 0.445 560 Y N 1.669 121.946 120.300 -0.039 0.000 2.145 560 Y HA -0.232 4.321 4.550 0.006 0.000 0.286 560 Y C 2.538 178.463 175.900 0.042 0.000 1.145 560 Y CA 2.135 60.242 58.100 0.012 0.000 1.148 560 Y CB -0.312 38.160 38.460 0.020 0.000 0.981 560 Y HN 0.307 nan 8.280 nan 0.000 0.507 561 N N -0.916 117.869 118.700 0.141 0.000 2.309 561 N HA -0.123 4.619 4.740 0.002 0.000 0.182 561 N C 1.623 177.199 175.510 0.111 0.000 1.018 561 N CA 1.712 54.848 53.050 0.143 0.000 0.876 561 N CB -0.497 38.117 38.487 0.211 0.000 0.972 561 N HN 0.397 nan 8.380 nan 0.000 0.434 562 T N 1.547 116.148 114.554 0.077 0.000 2.852 562 T HA 0.003 4.354 4.350 0.002 0.000 0.256 562 T C 2.018 176.742 174.700 0.039 0.000 1.038 562 T CA 0.872 63.036 62.100 0.106 0.000 1.141 562 T CB -0.091 68.835 68.868 0.097 0.000 0.869 562 T HN 0.368 nan 8.240 nan 0.000 0.439 563 M N 2.017 121.595 119.600 -0.037 0.000 2.279 563 M HA -0.019 4.462 4.480 0.002 0.000 0.264 563 M C 2.000 178.223 176.300 -0.129 0.000 1.062 563 M CA 1.847 57.102 55.300 -0.075 0.000 1.099 563 M CB -1.028 31.518 32.600 -0.091 0.000 1.394 563 M HN 0.229 nan 8.290 nan 0.000 0.426 564 T N -4.147 110.286 114.554 -0.203 0.000 3.069 564 T HA 0.158 4.509 4.350 0.002 0.000 0.252 564 T C -0.044 174.611 174.700 -0.075 0.000 1.053 564 T CA 0.015 61.996 62.100 -0.198 0.000 0.964 564 T CB -0.227 68.408 68.868 -0.389 0.000 1.005 564 T HN 0.457 nan 8.240 nan 0.000 0.532 565 D N 1.312 121.733 120.400 0.034 0.000 2.705 565 D HA -0.107 4.534 4.640 0.002 0.000 0.240 565 D C -0.741 175.495 176.300 -0.106 0.000 1.137 565 D CA 0.870 54.936 54.000 0.110 0.000 0.677 565 D CB -1.922 38.932 40.800 0.089 0.000 1.049 565 D HN 0.429 nan 8.370 nan 0.000 0.427 566 T N 1.312 115.876 114.554 0.017 0.000 2.811 566 T HA 0.496 4.847 4.350 0.002 0.000 0.309 566 T C -0.018 174.725 174.700 0.073 0.000 1.005 566 T CA -0.424 61.659 62.100 -0.029 0.000 0.955 566 T CB 0.267 69.172 68.868 0.062 0.000 0.970 566 T HN 0.268 nan 8.240 nan 0.000 0.496 567 Y N 0.000 120.374 120.300 0.123 0.000 2.660 567 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 567 Y CA 0.000 58.183 58.100 0.138 0.000 1.940 567 Y CB 0.000 38.584 38.460 0.206 0.000 1.050 567 Y HN 0.000 nan 8.280 nan 0.000 0.758