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 3ef0_1_A DATA FIRST_RESID 150 DATA SEQUENCE RLESENVKRL RQEKRLSLIV DLDQTIIHAT VDPTVGEWMS DPGNVNYDVL DATA SEQUENCE RDVRSFNLQE GPSGYTSCYY IKFRPGLAQF LQKISELYEL HIYTMGTKAY DATA SEQUENCE AKEVAKIIDP TGKLFQDRVL SRDDSGSLAQ KSLRRLFPCD TSMVVVIDDR DATA SEQUENCE GDVWDWNPNL IKVVPYEFFV GIGDINSXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXALE DATA SEQUENCE EQNKERVTAL ELQKSERPLA KQQNALLEDE GKPTPSHTLL HNRDHELERL DATA SEQUENCE EKVLKDIHAV YYEEENDISS RSGNHKHANV GLIIPKMKQK VLKGCRLLFS DATA SEQUENCE GVIPLGVDVL SSDIAKWAMS FGAEVVLDFS VPPTHLIAAK IRTEKVKKAV DATA SEQUENCE SMGNIKVVKL NWLTESLSQW KRLPESDYLL Y 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 150 R HA 0.000 nan 4.340 nan 0.000 0.208 150 R C 0.000 176.311 176.300 0.018 0.000 0.893 150 R CA 0.000 56.110 56.100 0.016 0.000 0.921 150 R CB 0.000 30.307 30.300 0.012 0.000 0.687 151 L N 2.822 124.053 121.223 0.014 0.000 2.017 151 L HA -0.074 4.268 4.340 0.003 0.000 0.208 151 L C 2.278 179.164 176.870 0.028 0.000 1.073 151 L CA 2.384 57.233 54.840 0.015 0.000 0.745 151 L CB -0.449 41.612 42.059 0.004 0.000 0.894 151 L HN 0.252 nan 8.230 nan 0.000 0.432 152 E N -0.965 119.252 120.200 0.028 0.000 2.012 152 E HA -0.244 4.107 4.350 0.003 0.000 0.197 152 E C 2.046 178.689 176.600 0.073 0.000 1.007 152 E CA 1.918 58.351 56.400 0.055 0.000 0.816 152 E CB -0.202 29.530 29.700 0.052 0.000 0.762 152 E HN 0.535 nan 8.360 nan 0.000 0.451 153 S N 0.510 116.243 115.700 0.055 0.000 2.383 153 S HA -0.212 4.260 4.470 0.003 0.000 0.229 153 S C 1.853 176.476 174.600 0.039 0.000 1.030 153 S CA 1.466 59.694 58.200 0.047 0.000 1.002 153 S CB -0.338 62.885 63.200 0.039 0.000 0.829 153 S HN 0.300 nan 8.310 nan 0.000 0.467 154 E N 1.742 121.964 120.200 0.037 0.000 2.106 154 E HA -0.051 4.301 4.350 0.003 0.000 0.192 154 E C 1.691 178.314 176.600 0.039 0.000 0.984 154 E CA 1.190 57.609 56.400 0.031 0.000 0.806 154 E CB -0.420 29.295 29.700 0.025 0.000 0.750 154 E HN 0.597 nan 8.360 nan 0.000 0.458 155 N N -0.990 117.745 118.700 0.058 0.000 2.084 155 N HA -0.152 4.589 4.740 0.003 0.000 0.190 155 N C 1.718 177.276 175.510 0.080 0.000 1.030 155 N CA 1.387 54.487 53.050 0.083 0.000 0.849 155 N CB 0.062 38.624 38.487 0.126 0.000 1.012 155 N HN -0.009 nan 8.380 nan 0.000 0.423 156 V N 1.805 121.761 119.914 0.071 0.000 2.287 156 V HA -0.250 3.871 4.120 0.003 0.000 0.248 156 V C 2.190 178.287 176.094 0.005 0.000 1.053 156 V CA 1.544 63.861 62.300 0.029 0.000 1.027 156 V CB -0.393 31.431 31.823 0.001 0.000 0.646 156 V HN 0.287 nan 8.190 nan 0.000 0.447 157 K N -0.025 120.378 120.400 0.006 0.000 2.097 157 K HA -0.158 4.164 4.320 0.003 0.000 0.206 157 K C 2.202 178.813 176.600 0.018 0.000 1.049 157 K CA 1.453 57.742 56.287 0.002 0.000 0.933 157 K CB -0.513 31.991 32.500 0.006 0.000 0.717 157 K HN 0.454 nan 8.250 nan 0.000 0.442 158 R N 0.990 121.506 120.500 0.026 0.000 2.073 158 R HA -0.044 4.298 4.340 0.003 0.000 0.234 158 R C 2.426 178.744 176.300 0.030 0.000 1.134 158 R CA 1.047 57.162 56.100 0.025 0.000 0.952 158 R CB -0.304 30.013 30.300 0.029 0.000 0.850 158 R HN 0.063 nan 8.270 nan 0.000 0.433 159 L N 0.365 121.615 121.223 0.045 0.000 2.042 159 L HA -0.164 4.178 4.340 0.003 0.000 0.210 159 L C 2.801 179.723 176.870 0.086 0.000 1.076 159 L CA 1.525 56.398 54.840 0.054 0.000 0.749 159 L CB -0.393 41.700 42.059 0.056 0.000 0.893 159 L HN 0.243 nan 8.230 nan 0.000 0.432 160 R N -0.629 119.937 120.500 0.110 0.000 2.148 160 R HA -0.185 4.157 4.340 0.003 0.000 0.227 160 R C 2.238 178.601 176.300 0.106 0.000 1.103 160 R CA 0.955 57.183 56.100 0.214 0.000 0.983 160 R CB -0.138 30.255 30.300 0.153 0.000 0.874 160 R HN 0.267 nan 8.270 nan 0.000 0.451 161 Q N 0.929 120.754 119.800 0.042 0.000 2.245 161 Q HA -0.094 4.247 4.340 0.003 0.000 0.201 161 Q C 0.929 176.909 176.000 -0.033 0.000 0.955 161 Q CA 1.408 57.214 55.803 0.005 0.000 0.870 161 Q CB 0.340 29.080 28.738 0.005 0.000 0.945 161 Q HN 0.351 nan 8.270 nan 0.000 0.461 162 E N -0.065 120.115 120.200 -0.034 0.000 2.489 162 E HA 0.001 4.353 4.350 0.003 0.000 0.193 162 E C -0.290 176.231 176.600 -0.132 0.000 1.057 162 E CA 0.007 56.369 56.400 -0.063 0.000 0.866 162 E CB 0.126 29.804 29.700 -0.036 0.000 0.916 162 E HN 0.156 nan 8.360 nan 0.000 0.500 163 K N 1.184 121.451 120.400 -0.221 0.000 3.162 163 K HA -0.221 4.100 4.320 0.003 0.000 0.268 163 K C -1.025 175.357 176.600 -0.364 0.000 1.062 163 K CA 0.397 56.294 56.287 -0.650 0.000 0.769 163 K CB -0.772 31.399 32.500 -0.548 0.000 1.274 163 K HN 0.085 nan 8.250 nan 0.000 0.478 164 R N -0.137 120.339 120.500 -0.040 0.000 2.888 164 R HA 0.693 5.035 4.340 0.003 0.000 0.264 164 R C -0.277 176.047 176.300 0.040 0.000 1.045 164 R CA -1.089 55.047 56.100 0.059 0.000 0.962 164 R CB 1.118 31.413 30.300 -0.009 0.000 1.210 164 R HN 0.085 nan 8.270 nan 0.000 0.479 165 L N -0.727 120.388 121.223 -0.180 0.000 2.211 165 L HA 0.591 4.933 4.340 0.003 0.000 0.259 165 L C -0.412 176.450 176.870 -0.013 0.000 1.031 165 L CA -0.957 53.722 54.840 -0.268 0.000 0.877 165 L CB 2.272 44.029 42.059 -0.503 0.000 1.457 165 L HN 0.493 nan 8.230 nan 0.000 0.466 166 S N 0.959 116.694 115.700 0.059 0.000 2.472 166 S HA 0.659 5.131 4.470 0.003 0.000 0.303 166 S C -1.123 173.657 174.600 0.299 0.000 1.099 166 S CA -0.371 57.962 58.200 0.222 0.000 1.077 166 S CB 1.788 65.037 63.200 0.082 0.000 1.031 166 S HN 0.294 nan 8.310 nan 0.000 0.487 167 L N 4.114 125.550 121.223 0.356 0.000 2.349 167 L HA 0.631 4.973 4.340 0.003 0.000 0.278 167 L C -1.344 175.683 176.870 0.262 0.000 0.996 167 L CA -0.340 54.599 54.840 0.165 0.000 0.825 167 L CB 0.949 42.974 42.059 -0.057 0.000 1.243 167 L HN 0.635 nan 8.230 nan 0.000 0.412 168 I N 5.692 126.363 120.570 0.169 0.000 2.315 168 I HA 0.396 4.568 4.170 0.003 0.000 0.291 168 I C -0.678 175.557 176.117 0.197 0.000 1.006 168 I CA -0.706 60.746 61.300 0.253 0.000 1.265 168 I CB 1.561 39.693 38.000 0.220 0.000 1.387 168 I HN 0.260 nan 8.210 nan 0.000 0.475 169 V N 5.251 125.327 119.914 0.270 0.000 2.384 169 V HA 0.202 4.324 4.120 0.003 0.000 0.287 169 V C -0.208 176.004 176.094 0.196 0.000 1.020 169 V CA -0.680 61.750 62.300 0.217 0.000 0.850 169 V CB 1.704 33.693 31.823 0.277 0.000 0.987 169 V HN 0.709 nan 8.190 nan 0.000 0.436 170 D N 3.190 123.695 120.400 0.174 0.000 2.313 170 D HA 0.387 5.029 4.640 0.003 0.000 0.247 170 D C 0.717 177.101 176.300 0.139 0.000 1.094 170 D CA -0.192 53.904 54.000 0.160 0.000 0.925 170 D CB 1.268 42.161 40.800 0.155 0.000 1.188 170 D HN 0.347 nan 8.370 nan 0.000 0.430 171 L N 0.842 122.156 121.223 0.152 0.000 2.208 171 L HA 0.148 4.489 4.340 0.003 0.000 0.196 171 L C 0.408 177.413 176.870 0.224 0.000 1.130 171 L CA -0.099 54.850 54.840 0.181 0.000 0.791 171 L CB -0.373 41.819 42.059 0.222 0.000 0.969 171 L HN 0.443 nan 8.230 nan 0.000 0.468 172 D N 2.349 122.902 120.400 0.255 0.000 2.520 172 D HA -0.081 4.561 4.640 0.003 0.000 0.243 172 D C 0.322 176.757 176.300 0.224 0.000 1.160 172 D CA 0.609 54.774 54.000 0.276 0.000 0.877 172 D CB 0.666 41.602 40.800 0.227 0.000 1.150 172 D HN 0.294 nan 8.370 nan 0.000 0.494 173 Q N 0.179 120.143 119.800 0.273 0.000 2.406 173 Q HA -0.229 4.113 4.340 0.003 0.000 0.236 173 Q C 0.617 176.713 176.000 0.160 0.000 0.799 173 Q CA 1.295 57.207 55.803 0.182 0.000 1.286 173 Q CB -1.593 27.196 28.738 0.085 0.000 1.615 173 Q HN 0.528 nan 8.270 nan 0.000 0.621 174 T N -0.708 113.937 114.554 0.152 0.000 3.205 174 T HA 0.171 4.522 4.350 0.003 0.000 0.238 174 T C 1.504 176.217 174.700 0.021 0.000 0.974 174 T CA 0.894 63.038 62.100 0.074 0.000 1.246 174 T CB 0.180 69.094 68.868 0.077 0.000 1.007 174 T HN 0.432 nan 8.240 nan 0.000 0.414 175 I N -0.105 120.509 120.570 0.073 0.000 4.139 175 I HA 0.523 4.695 4.170 0.003 0.000 0.335 175 I C -0.010 176.185 176.117 0.131 0.000 1.327 175 I CA -0.658 60.653 61.300 0.019 0.000 1.112 175 I CB 0.206 38.243 38.000 0.061 0.000 1.058 175 I HN 0.241 nan 8.210 nan 0.000 0.396 176 I N -2.146 118.593 120.570 0.282 0.000 3.279 176 I HA 0.701 4.872 4.170 0.003 0.000 0.315 176 I C -1.216 175.242 176.117 0.568 0.000 1.225 176 I CA -0.893 60.667 61.300 0.432 0.000 0.947 176 I CB 1.786 40.026 38.000 0.401 0.000 1.293 176 I HN -0.058 nan 8.210 nan 0.000 0.468 177 H N 1.476 120.788 119.070 0.403 0.000 2.877 177 H HA 0.902 5.459 4.556 0.003 0.000 0.347 177 H C -1.553 174.079 175.328 0.507 0.000 1.042 177 H CA -0.332 55.921 56.048 0.342 0.000 1.276 177 H CB 1.820 31.620 29.762 0.064 0.000 1.681 177 H HN 1.070 nan 8.280 nan 0.000 0.521 178 A N 3.405 126.433 122.820 0.347 0.000 2.374 178 A HA 0.726 5.048 4.320 0.003 0.000 0.317 178 A C -0.622 176.944 177.584 -0.030 0.000 1.094 178 A CA -0.345 51.860 52.037 0.280 0.000 0.765 178 A CB 1.703 20.968 19.000 0.442 0.000 1.268 178 A HN 0.671 nan 8.150 nan 0.000 0.438 179 T N -0.592 113.832 114.554 -0.216 0.000 2.868 179 T HA 0.472 4.824 4.350 0.003 0.000 0.306 179 T C -0.152 174.368 174.700 -0.300 0.000 1.224 179 T CA 0.312 62.178 62.100 -0.390 0.000 1.012 179 T CB 1.407 69.791 68.868 -0.807 0.000 1.221 179 T HN 1.619 nan 8.240 nan 0.000 0.499 180 V N -0.121 119.609 119.914 -0.307 0.000 3.276 180 V HA 0.452 4.574 4.120 0.003 0.000 0.319 180 V C 0.487 176.470 176.094 -0.186 0.000 1.427 180 V CA -0.268 61.865 62.300 -0.278 0.000 1.102 180 V CB 0.044 31.617 31.823 -0.416 0.000 1.020 180 V HN 0.796 nan 8.190 nan 0.000 0.456 181 D N 3.981 124.211 120.400 -0.283 0.000 2.389 181 D HA 0.125 4.767 4.640 0.003 0.000 0.263 181 D C -0.925 175.150 176.300 -0.377 0.000 1.255 181 D CA -1.686 52.119 54.000 -0.325 0.000 0.914 181 D CB 1.832 42.386 40.800 -0.410 0.000 1.116 181 D HN 0.256 nan 8.370 nan 0.000 0.502 182 P HA -0.117 nan 4.420 nan 0.000 0.226 182 P C 1.092 178.146 177.300 -0.410 0.000 1.146 182 P CA 0.639 63.606 63.100 -0.220 0.000 0.773 182 P CB 0.211 31.835 31.700 -0.127 0.000 0.772 183 T N 0.071 114.294 114.554 -0.551 0.000 2.788 183 T HA -0.089 4.263 4.350 0.003 0.000 0.268 183 T C 1.939 176.039 174.700 -0.999 0.000 1.044 183 T CA 1.236 62.857 62.100 -0.798 0.000 1.139 183 T CB -0.822 67.452 68.868 -0.991 0.000 0.867 183 T HN -0.051 nan 8.240 nan 0.000 0.454 184 V N 1.542 120.868 119.914 -0.980 0.000 2.287 184 V HA -0.157 3.965 4.120 0.003 0.000 0.248 184 V C 2.892 178.611 176.094 -0.626 0.000 1.053 184 V CA 2.044 63.824 62.300 -0.866 0.000 1.027 184 V CB -1.427 29.652 31.823 -1.241 0.000 0.646 184 V HN 0.591 nan 8.190 nan 0.000 0.447 185 G N -0.830 107.541 108.800 -0.715 0.000 2.432 185 G HA2 -0.233 3.729 3.960 0.003 0.000 0.219 185 G HA3 -0.233 3.729 3.960 0.003 0.000 0.219 185 G C 1.474 176.344 174.900 -0.049 0.000 1.135 185 G CA 0.909 45.928 45.100 -0.136 0.000 0.767 185 G HN 0.582 nan 8.290 nan 0.000 0.550 186 E N -0.503 119.615 120.200 -0.136 0.000 2.047 186 E HA -0.111 4.241 4.350 0.003 0.000 0.191 186 E C 2.310 179.014 176.600 0.173 0.000 0.987 186 E CA 0.935 57.326 56.400 -0.015 0.000 0.799 186 E CB -0.130 29.515 29.700 -0.092 0.000 0.752 186 E HN 0.533 nan 8.360 nan 0.000 0.449 187 W N 0.488 121.776 121.300 -0.020 0.000 2.363 187 W HA -0.065 4.597 4.660 0.003 0.000 0.296 187 W C 2.072 178.670 176.519 0.131 0.000 1.212 187 W CA 0.688 58.056 57.345 0.038 0.000 1.260 187 W CB -0.746 28.720 29.460 0.008 0.000 1.131 187 W HN 0.152 nan 8.180 nan 0.000 0.530 188 M N 0.192 119.973 119.600 0.302 0.000 2.374 188 M HA -0.122 4.359 4.480 0.003 0.000 0.264 188 M C 1.830 178.325 176.300 0.325 0.000 1.067 188 M CA 1.853 57.303 55.300 0.250 0.000 1.103 188 M CB -0.568 32.116 32.600 0.141 0.000 1.402 188 M HN -0.041 nan 8.290 nan 0.000 0.444 189 S N -1.385 114.464 115.700 0.247 0.000 2.605 189 S HA 0.036 4.508 4.470 0.003 0.000 0.217 189 S C 0.057 174.749 174.600 0.154 0.000 0.958 189 S CA -0.287 58.029 58.200 0.194 0.000 0.919 189 S CB -0.193 63.080 63.200 0.122 0.000 0.780 189 S HN 0.314 nan 8.310 nan 0.000 0.507 190 D N 1.256 121.767 120.400 0.186 0.000 2.420 190 D HA 0.452 5.093 4.640 0.003 0.000 0.255 190 D C -2.304 173.849 176.300 -0.245 0.000 1.185 190 D CA -2.307 51.703 54.000 0.017 0.000 0.904 190 D CB 1.822 42.662 40.800 0.067 0.000 1.102 190 D HN -0.106 nan 8.370 nan 0.000 0.534 191 P HA -0.001 nan 4.420 nan 0.000 0.220 191 P C 1.214 178.130 177.300 -0.641 0.000 1.144 191 P CA 0.866 63.138 63.100 -1.379 0.000 0.800 191 P CB 0.377 31.601 31.700 -0.793 0.000 0.772 192 G N -1.783 106.831 108.800 -0.310 0.000 2.880 192 G HA2 -0.092 3.870 3.960 0.003 0.000 0.209 192 G HA3 -0.092 3.870 3.960 0.003 0.000 0.209 192 G C 0.678 175.514 174.900 -0.107 0.000 1.157 192 G CA -0.134 44.868 45.100 -0.163 0.000 0.779 192 G HN 0.258 nan 8.290 nan 0.000 0.539 193 N N 1.190 119.838 118.700 -0.087 0.000 2.513 193 N HA 0.010 4.752 4.740 0.003 0.000 0.268 193 N C 2.011 177.458 175.510 -0.105 0.000 1.180 193 N CA 0.245 53.237 53.050 -0.096 0.000 0.948 193 N CB 1.827 40.273 38.487 -0.068 0.000 1.083 193 N HN -0.003 nan 8.380 nan 0.000 0.455 194 V N 1.396 121.191 119.914 -0.198 0.000 2.568 194 V HA -0.155 3.967 4.120 0.003 0.000 0.253 194 V C 1.323 177.295 176.094 -0.204 0.000 1.072 194 V CA 1.452 63.643 62.300 -0.182 0.000 1.084 194 V CB -0.419 31.280 31.823 -0.207 0.000 0.676 194 V HN 0.624 nan 8.190 nan 0.000 0.469 195 N N -1.175 117.337 118.700 -0.314 0.000 2.299 195 N HA 0.031 4.773 4.740 0.003 0.000 0.187 195 N C 1.465 176.981 175.510 0.011 0.000 1.099 195 N CA 0.870 53.782 53.050 -0.230 0.000 0.867 195 N CB -0.046 38.181 38.487 -0.434 0.000 0.974 195 N HN 0.681 nan 8.380 nan 0.000 0.477 196 Y N 2.879 123.142 120.300 -0.062 0.000 2.069 196 Y HA -0.282 4.269 4.550 0.003 0.000 0.278 196 Y C 1.865 177.794 175.900 0.048 0.000 1.175 196 Y CA 1.859 59.975 58.100 0.027 0.000 1.134 196 Y CB -0.208 38.258 38.460 0.009 0.000 0.965 196 Y HN -0.006 nan 8.280 nan 0.000 0.498 197 D N -0.344 120.119 120.400 0.104 0.000 2.104 197 D HA -0.176 4.466 4.640 0.003 0.000 0.194 197 D C 2.154 178.433 176.300 -0.036 0.000 0.994 197 D CA 2.323 56.333 54.000 0.017 0.000 0.830 197 D CB -0.502 40.357 40.800 0.098 0.000 0.959 197 D HN 0.453 nan 8.370 nan 0.000 0.452 198 V N -1.056 118.875 119.914 0.029 0.000 3.510 198 V HA 0.013 4.135 4.120 0.003 0.000 0.270 198 V C 1.916 178.063 176.094 0.089 0.000 1.201 198 V CA 0.704 63.056 62.300 0.087 0.000 1.166 198 V CB -0.683 31.266 31.823 0.209 0.000 0.825 198 V HN 0.079 nan 8.190 nan 0.000 0.484 199 L N -0.928 120.315 121.223 0.032 0.000 2.640 199 L HA 0.317 4.658 4.340 0.003 0.000 0.230 199 L C 2.599 179.400 176.870 -0.115 0.000 1.123 199 L CA 0.048 54.910 54.840 0.037 0.000 0.900 199 L CB -0.226 41.912 42.059 0.132 0.000 1.146 199 L HN 0.161 nan 8.230 nan 0.000 0.484 200 R N 1.023 121.395 120.500 -0.213 0.000 2.117 200 R HA -0.190 4.152 4.340 0.003 0.000 0.243 200 R C 1.483 177.717 176.300 -0.110 0.000 1.143 200 R CA 1.856 57.822 56.100 -0.222 0.000 0.968 200 R CB -0.247 29.937 30.300 -0.193 0.000 0.863 200 R HN 0.487 nan 8.270 nan 0.000 0.444 201 D N -0.243 120.097 120.400 -0.099 0.000 2.340 201 D HA -0.016 4.626 4.640 0.003 0.000 0.220 201 D C 0.430 176.625 176.300 -0.175 0.000 1.039 201 D CA 0.007 53.960 54.000 -0.078 0.000 0.866 201 D CB -0.033 40.747 40.800 -0.033 0.000 0.913 201 D HN -0.117 nan 8.370 nan 0.000 0.523 202 V N 0.774 120.591 119.914 -0.160 0.000 2.843 202 V HA 0.133 4.255 4.120 0.003 0.000 0.305 202 V C 0.631 176.657 176.094 -0.114 0.000 1.065 202 V CA 0.077 62.283 62.300 -0.156 0.000 1.116 202 V CB 0.595 32.451 31.823 0.055 0.000 0.968 202 V HN 0.071 nan 8.190 nan 0.000 0.487 203 R N 1.755 122.157 120.500 -0.164 0.000 2.854 203 R HA 0.721 5.063 4.340 0.003 0.000 0.271 203 R C -0.676 175.606 176.300 -0.031 0.000 0.994 203 R CA -0.252 55.812 56.100 -0.061 0.000 0.945 203 R CB 2.206 32.475 30.300 -0.050 0.000 1.194 203 R HN 0.943 nan 8.270 nan 0.000 0.476 204 S N 1.115 116.794 115.700 -0.035 0.000 2.661 204 S HA 0.848 5.320 4.470 0.003 0.000 0.285 204 S C -1.121 173.441 174.600 -0.064 0.000 1.138 204 S CA -0.786 57.279 58.200 -0.225 0.000 0.855 204 S CB 1.613 64.553 63.200 -0.432 0.000 1.136 204 S HN 0.495 nan 8.310 nan 0.000 0.484 205 F N -1.554 118.326 119.950 -0.116 0.000 2.741 205 F HA 0.677 5.205 4.527 0.003 0.000 0.311 205 F C -1.543 174.233 175.800 -0.040 0.000 1.149 205 F CA -1.102 56.856 58.000 -0.071 0.000 0.930 205 F CB 0.648 39.611 39.000 -0.062 0.000 1.312 205 F HN 0.543 nan 8.300 nan 0.000 0.450 206 N N 1.522 120.390 118.700 0.281 0.000 2.370 206 N HA 0.752 5.494 4.740 0.003 0.000 0.303 206 N C -1.548 174.136 175.510 0.290 0.000 1.103 206 N CA -0.485 52.683 53.050 0.196 0.000 0.848 206 N CB 2.529 41.050 38.487 0.058 0.000 1.235 206 N HN 0.651 nan 8.380 nan 0.000 0.496 207 L N 1.181 122.571 121.223 0.279 0.000 2.431 207 L HA 0.367 4.709 4.340 0.003 0.000 0.266 207 L C -0.396 176.568 176.870 0.158 0.000 0.978 207 L CA -0.656 54.322 54.840 0.230 0.000 0.822 207 L CB 2.543 44.784 42.059 0.304 0.000 1.310 207 L HN 0.247 nan 8.230 nan 0.000 0.409 208 Q N 3.313 123.175 119.800 0.103 0.000 2.368 208 Q HA 0.374 4.716 4.340 0.003 0.000 0.256 208 Q C -1.086 174.978 176.000 0.108 0.000 0.980 208 Q CA -0.481 55.369 55.803 0.078 0.000 0.887 208 Q CB 2.236 31.001 28.738 0.045 0.000 1.221 208 Q HN 0.414 nan 8.270 nan 0.000 0.458 209 E N 1.123 121.416 120.200 0.154 0.000 2.227 209 E HA 0.627 4.978 4.350 0.003 0.000 0.268 209 E C 0.025 176.710 176.600 0.142 0.000 0.907 209 E CA -0.481 56.010 56.400 0.151 0.000 0.786 209 E CB 2.133 31.947 29.700 0.191 0.000 1.191 209 E HN 0.802 nan 8.360 nan 0.000 0.411 210 G N 2.685 111.539 108.800 0.089 0.000 2.730 210 G HA2 -0.177 3.785 3.960 0.003 0.000 0.686 210 G HA3 -0.177 3.785 3.960 0.003 0.000 0.686 210 G C -2.144 172.789 174.900 0.055 0.000 1.343 210 G CA -0.769 44.369 45.100 0.063 0.000 0.826 210 G HN 0.417 nan 8.290 nan 0.000 0.582 211 P HA 0.036 nan 4.420 nan 0.000 0.217 211 P C 1.873 179.196 177.300 0.038 0.000 1.150 211 P CA 1.714 64.832 63.100 0.029 0.000 0.832 211 P CB 0.089 31.800 31.700 0.017 0.000 0.787 212 S N -1.293 114.437 115.700 0.049 0.000 2.607 212 S HA 0.191 4.663 4.470 0.003 0.000 0.224 212 S C 1.441 176.090 174.600 0.082 0.000 0.969 212 S CA 0.748 58.985 58.200 0.061 0.000 0.927 212 S CB -1.113 62.126 63.200 0.066 0.000 0.772 212 S HN 0.363 nan 8.310 nan 0.000 0.533 213 G N 1.405 110.256 108.800 0.085 0.000 2.273 213 G HA2 -0.339 3.623 3.960 0.003 0.000 0.280 213 G HA3 -0.339 3.623 3.960 0.003 0.000 0.280 213 G C -0.083 174.878 174.900 0.101 0.000 1.047 213 G CA -0.025 45.122 45.100 0.078 0.000 0.869 213 G HN 0.592 nan 8.290 nan 0.000 0.502 214 Y N 1.675 121.985 120.300 0.017 0.000 2.721 214 Y HA 0.390 4.942 4.550 0.003 0.000 0.329 214 Y C 0.888 176.805 175.900 0.027 0.000 1.211 214 Y CA 1.072 59.180 58.100 0.013 0.000 1.512 214 Y CB 0.569 39.034 38.460 0.008 0.000 1.249 214 Y HN 0.184 nan 8.280 nan 0.000 0.549 215 T N 5.207 119.489 114.554 -0.454 0.000 2.855 215 T HA 0.603 4.954 4.350 0.003 0.000 0.281 215 T C -0.855 173.588 174.700 -0.430 0.000 1.007 215 T CA -0.798 61.127 62.100 -0.291 0.000 1.009 215 T CB 1.175 69.941 68.868 -0.170 0.000 0.983 215 T HN 0.559 nan 8.240 nan 0.000 0.455 216 S N 0.814 116.402 115.700 -0.186 0.000 2.549 216 S HA 0.479 4.950 4.470 0.003 0.000 0.280 216 S C -0.841 173.670 174.600 -0.148 0.000 1.109 216 S CA -0.692 57.373 58.200 -0.225 0.000 0.905 216 S CB 1.561 64.598 63.200 -0.273 0.000 1.081 216 S HN 0.908 nan 8.310 nan 0.000 0.477 217 C N 3.977 123.114 119.300 -0.271 0.000 2.246 217 C HA 0.601 5.063 4.460 0.003 0.000 0.329 217 C C -0.859 173.780 174.990 -0.586 0.000 1.221 217 C CA -0.534 58.260 59.018 -0.374 0.000 1.697 217 C CB -1.859 25.629 27.740 -0.420 0.000 2.312 217 C HN 0.795 nan 8.230 nan 0.000 0.509 218 Y N 4.571 124.437 120.300 -0.723 0.000 2.313 218 Y HA 0.426 4.978 4.550 0.003 0.000 0.332 218 Y C -0.072 175.300 175.900 -0.880 0.000 1.071 218 Y CA -0.069 57.593 58.100 -0.730 0.000 1.169 218 Y CB 0.678 38.603 38.460 -0.890 0.000 1.192 218 Y HN 0.633 nan 8.280 nan 0.000 0.487 219 Y N 3.922 124.066 120.300 -0.259 0.000 2.335 219 Y HA 0.466 5.018 4.550 0.003 0.000 0.339 219 Y C -0.688 175.195 175.900 -0.029 0.000 0.987 219 Y CA -0.821 57.168 58.100 -0.185 0.000 1.140 219 Y CB 0.714 39.030 38.460 -0.240 0.000 1.173 219 Y HN 0.363 nan 8.280 nan 0.000 0.486 220 I N 3.977 124.615 120.570 0.112 0.000 2.406 220 I HA 0.306 4.478 4.170 0.003 0.000 0.290 220 I C -0.533 175.584 176.117 -0.000 0.000 0.999 220 I CA -1.001 60.392 61.300 0.155 0.000 1.124 220 I CB 1.651 39.727 38.000 0.125 0.000 1.289 220 I HN 0.338 nan 8.210 nan 0.000 0.441 221 K N 6.262 126.727 120.400 0.109 0.000 2.235 221 K HA 0.556 4.877 4.320 0.003 0.000 0.266 221 K C -1.343 175.266 176.600 0.014 0.000 0.980 221 K CA -0.209 55.974 56.287 -0.172 0.000 0.849 221 K CB 0.443 32.680 32.500 -0.438 0.000 1.098 221 K HN 0.154 nan 8.250 nan 0.000 0.445 222 F N 2.844 122.808 119.950 0.023 0.000 2.412 222 F HA 0.395 4.924 4.527 0.003 0.000 0.348 222 F C 1.208 176.950 175.800 -0.097 0.000 1.102 222 F CA -0.789 57.216 58.000 0.009 0.000 1.196 222 F CB 0.658 39.650 39.000 -0.013 0.000 1.144 222 F HN 0.455 nan 8.300 nan 0.000 0.541 223 R N 3.530 123.994 120.500 -0.061 0.000 2.623 223 R HA 0.148 4.489 4.340 0.003 0.000 0.271 223 R C -2.450 173.676 176.300 -0.289 0.000 1.043 223 R CA -1.277 54.457 56.100 -0.611 0.000 1.083 223 R CB 0.181 30.009 30.300 -0.787 0.000 0.974 223 R HN 0.277 nan 8.270 nan 0.000 0.436 224 P HA 0.000 nan 4.420 nan 0.000 0.261 224 P C -0.115 177.124 177.300 -0.103 0.000 1.183 224 P CA 1.132 64.154 63.100 -0.131 0.000 0.761 224 P CB 0.729 32.358 31.700 -0.119 0.000 0.785 225 G N 2.367 111.147 108.800 -0.033 0.000 2.143 225 G HA2 -0.309 3.653 3.960 0.003 0.000 0.248 225 G HA3 -0.309 3.653 3.960 0.003 0.000 0.248 225 G C 0.637 175.543 174.900 0.011 0.000 0.991 225 G CA 0.190 45.289 45.100 -0.001 0.000 0.689 225 G HN 0.545 nan 8.290 nan 0.000 0.522 226 L N 0.711 121.919 121.223 -0.026 0.000 1.989 226 L HA 0.286 4.627 4.340 0.003 0.000 0.211 226 L C 3.041 179.934 176.870 0.038 0.000 1.071 226 L CA 3.288 58.123 54.840 -0.008 0.000 0.749 226 L CB -0.997 41.016 42.059 -0.076 0.000 0.890 226 L HN 0.748 nan 8.230 nan 0.000 0.431 227 A N -1.181 121.616 122.820 -0.039 0.000 1.873 227 A HA -0.284 4.037 4.320 0.003 0.000 0.218 227 A C 2.182 179.757 177.584 -0.016 0.000 1.193 227 A CA 2.010 54.015 52.037 -0.054 0.000 0.629 227 A CB -0.710 18.253 19.000 -0.063 0.000 0.826 227 A HN 0.622 nan 8.150 nan 0.000 0.447 228 Q N -1.659 118.150 119.800 0.015 0.000 2.079 228 Q HA -0.131 4.210 4.340 0.003 0.000 0.200 228 Q C 1.918 177.934 176.000 0.027 0.000 0.974 228 Q CA 1.453 57.263 55.803 0.012 0.000 0.840 228 Q CB -0.632 28.121 28.738 0.025 0.000 0.898 228 Q HN 0.741 nan 8.270 nan 0.000 0.430 229 F N 1.444 121.353 119.950 -0.069 0.000 2.046 229 F HA -0.230 4.299 4.527 0.003 0.000 0.297 229 F C 2.034 177.785 175.800 -0.082 0.000 1.123 229 F CA 1.429 59.387 58.000 -0.070 0.000 1.199 229 F CB -0.405 38.553 39.000 -0.069 0.000 0.972 229 F HN -0.019 nan 8.300 nan 0.000 0.474 230 L N -0.140 121.066 121.223 -0.028 0.000 2.083 230 L HA -0.225 4.117 4.340 0.003 0.000 0.209 230 L C 2.499 179.222 176.870 -0.244 0.000 1.083 230 L CA 1.573 56.302 54.840 -0.185 0.000 0.752 230 L CB -0.947 41.061 42.059 -0.085 0.000 0.899 230 L HN 0.295 nan 8.230 nan 0.000 0.433 231 Q N 1.009 120.708 119.800 -0.168 0.000 2.002 231 Q HA -0.219 4.123 4.340 0.003 0.000 0.204 231 Q C 2.133 178.030 176.000 -0.172 0.000 0.988 231 Q CA 1.898 57.609 55.803 -0.153 0.000 0.843 231 Q CB -0.033 28.644 28.738 -0.102 0.000 0.908 231 Q HN 0.303 nan 8.270 nan 0.000 0.420 232 K N -0.342 119.951 120.400 -0.177 0.000 2.026 232 K HA -0.124 4.198 4.320 0.003 0.000 0.208 232 K C 2.136 178.602 176.600 -0.223 0.000 1.048 232 K CA 1.372 57.551 56.287 -0.179 0.000 0.929 232 K CB -0.336 32.072 32.500 -0.154 0.000 0.713 232 K HN 0.275 nan 8.250 nan 0.000 0.439 233 I N 0.787 121.151 120.570 -0.344 0.000 2.493 233 I HA -0.215 3.957 4.170 0.003 0.000 0.254 233 I C 2.196 178.224 176.117 -0.149 0.000 1.160 233 I CA 1.117 62.232 61.300 -0.308 0.000 1.445 233 I CB -0.120 37.486 38.000 -0.656 0.000 1.086 233 I HN 0.005 nan 8.210 nan 0.000 0.433 234 S N 0.157 115.738 115.700 -0.199 0.000 2.442 234 S HA -0.173 4.299 4.470 0.003 0.000 0.236 234 S C 1.808 176.340 174.600 -0.113 0.000 1.007 234 S CA 1.387 59.494 58.200 -0.154 0.000 0.965 234 S CB -0.480 62.594 63.200 -0.210 0.000 0.773 234 S HN 0.625 nan 8.310 nan 0.000 0.504 235 E N 0.118 120.240 120.200 -0.131 0.000 2.285 235 E HA 0.044 4.396 4.350 0.003 0.000 0.194 235 E C 1.554 178.057 176.600 -0.162 0.000 0.997 235 E CA 0.719 57.038 56.400 -0.134 0.000 0.845 235 E CB 0.018 29.632 29.700 -0.142 0.000 0.782 235 E HN 0.534 nan 8.360 nan 0.000 0.491 236 L N -0.998 120.122 121.223 -0.171 0.000 2.575 236 L HA 0.187 4.529 4.340 0.003 0.000 0.228 236 L C 0.046 176.764 176.870 -0.253 0.000 1.075 236 L CA 0.130 54.779 54.840 -0.319 0.000 0.867 236 L CB 0.397 42.156 42.059 -0.500 0.000 1.097 236 L HN 0.012 nan 8.230 nan 0.000 0.485 237 Y N -0.344 119.918 120.300 -0.064 0.000 2.477 237 Y HA 0.316 4.868 4.550 0.003 0.000 0.347 237 Y C -0.172 175.711 175.900 -0.028 0.000 0.981 237 Y CA -0.956 57.137 58.100 -0.012 0.000 1.033 237 Y CB 1.844 40.290 38.460 -0.022 0.000 1.245 237 Y HN -0.151 nan 8.280 nan 0.000 0.455 238 E N 3.609 123.917 120.200 0.182 0.000 2.152 238 E HA 0.351 4.703 4.350 0.003 0.000 0.285 238 E C -1.238 175.448 176.600 0.144 0.000 1.043 238 E CA -0.358 56.101 56.400 0.098 0.000 0.839 238 E CB 0.540 30.313 29.700 0.121 0.000 1.069 238 E HN 0.554 nan 8.360 nan 0.000 0.399 239 L N 5.179 126.405 121.223 0.006 0.000 2.397 239 L HA 0.273 4.615 4.340 0.003 0.000 0.271 239 L C 0.332 177.288 176.870 0.144 0.000 1.148 239 L CA -0.123 54.773 54.840 0.094 0.000 0.825 239 L CB 0.450 42.379 42.059 -0.216 0.000 1.117 239 L HN 0.518 nan 8.230 nan 0.000 0.456 240 H N 3.501 122.819 119.070 0.413 0.000 2.717 240 H HA 0.465 5.023 4.556 0.003 0.000 0.366 240 H C -0.829 174.652 175.328 0.256 0.000 1.132 240 H CA -0.767 55.479 56.048 0.330 0.000 1.180 240 H CB 2.987 32.904 29.762 0.259 0.000 1.678 240 H HN 0.279 nan 8.280 nan 0.000 0.537 241 I N 2.799 123.462 120.570 0.155 0.000 2.377 241 I HA 0.176 4.348 4.170 0.003 0.000 0.293 241 I C -0.583 175.644 176.117 0.183 0.000 0.987 241 I CA -0.290 60.999 61.300 -0.018 0.000 1.185 241 I CB 1.123 38.915 38.000 -0.347 0.000 1.341 241 I HN 0.614 nan 8.210 nan 0.000 0.455 242 Y N 5.064 125.416 120.300 0.087 0.000 2.400 242 Y HA 0.310 4.861 4.550 0.003 0.000 0.335 242 Y C -0.565 175.387 175.900 0.087 0.000 1.066 242 Y CA -0.393 57.772 58.100 0.108 0.000 1.285 242 Y CB 1.462 40.045 38.460 0.204 0.000 1.103 242 Y HN 0.608 nan 8.280 nan 0.000 0.490 243 T N 4.867 119.634 114.554 0.355 0.000 2.924 243 T HA 0.301 4.652 4.350 0.003 0.000 0.291 243 T C 0.635 175.426 174.700 0.151 0.000 1.045 243 T CA -0.731 61.488 62.100 0.199 0.000 1.015 243 T CB 1.480 70.460 68.868 0.186 0.000 1.103 243 T HN 0.720 nan 8.240 nan 0.000 0.496 244 M N 1.987 121.620 119.600 0.054 0.000 2.561 244 M HA 0.243 4.725 4.480 0.003 0.000 0.238 244 M C 1.341 177.634 176.300 -0.012 0.000 1.131 244 M CA 0.106 55.407 55.300 0.002 0.000 1.046 244 M CB -1.050 31.517 32.600 -0.054 0.000 1.532 244 M HN 0.716 nan 8.290 nan 0.000 0.497 245 G N 0.939 109.742 108.800 0.004 0.000 2.599 245 G HA2 0.314 4.275 3.960 0.003 0.000 0.264 245 G HA3 0.314 4.275 3.960 0.003 0.000 0.264 245 G C 0.190 175.110 174.900 0.032 0.000 1.200 245 G CA -0.342 44.712 45.100 -0.077 0.000 0.896 245 G HN 0.390 nan 8.290 nan 0.000 0.536 246 T N -1.969 112.604 114.554 0.032 0.000 2.766 246 T HA 0.153 4.505 4.350 0.003 0.000 0.295 246 T C 1.496 176.239 174.700 0.072 0.000 1.024 246 T CA 0.034 62.164 62.100 0.050 0.000 1.018 246 T CB 1.331 70.225 68.868 0.043 0.000 1.002 246 T HN 0.647 nan 8.240 nan 0.000 0.532 247 K N 0.533 120.949 120.400 0.027 0.000 2.063 247 K HA -0.146 4.176 4.320 0.003 0.000 0.208 247 K C 2.373 178.959 176.600 -0.023 0.000 1.048 247 K CA 1.398 57.684 56.287 -0.001 0.000 0.928 247 K CB -0.889 31.601 32.500 -0.017 0.000 0.713 247 K HN 0.721 nan 8.250 nan 0.000 0.442 248 A N 0.413 123.223 122.820 -0.016 0.000 1.933 248 A HA -0.187 4.135 4.320 0.003 0.000 0.218 248 A C 2.066 179.580 177.584 -0.117 0.000 1.175 248 A CA 1.401 53.401 52.037 -0.062 0.000 0.628 248 A CB -0.882 18.102 19.000 -0.026 0.000 0.814 248 A HN 0.612 nan 8.150 nan 0.000 0.444 249 Y N 0.609 120.808 120.300 -0.168 0.000 2.114 249 Y HA -0.093 4.459 4.550 0.003 0.000 0.284 249 Y C 2.684 178.466 175.900 -0.197 0.000 1.143 249 Y CA 1.416 59.394 58.100 -0.205 0.000 1.135 249 Y CB -0.620 37.763 38.460 -0.128 0.000 0.980 249 Y HN 0.301 nan 8.280 nan 0.000 0.499 250 A N 0.482 123.278 122.820 -0.040 0.000 1.908 250 A HA -0.222 4.099 4.320 0.003 0.000 0.218 250 A C 2.217 179.664 177.584 -0.228 0.000 1.181 250 A CA 2.112 54.075 52.037 -0.124 0.000 0.627 250 A CB -0.605 18.381 19.000 -0.024 0.000 0.818 250 A HN 0.545 nan 8.150 nan 0.000 0.445 251 K N -0.686 119.588 120.400 -0.210 0.000 2.097 251 K HA -0.105 4.217 4.320 0.003 0.000 0.205 251 K C 1.878 178.290 176.600 -0.315 0.000 1.050 251 K CA 1.200 57.358 56.287 -0.214 0.000 0.938 251 K CB -0.089 32.314 32.500 -0.162 0.000 0.718 251 K HN 0.384 nan 8.250 nan 0.000 0.442 252 E N 0.608 120.494 120.200 -0.523 0.000 2.106 252 E HA -0.109 4.242 4.350 0.003 0.000 0.192 252 E C 2.156 178.386 176.600 -0.617 0.000 0.984 252 E CA 0.798 56.710 56.400 -0.814 0.000 0.806 252 E CB -0.183 28.421 29.700 -1.827 0.000 0.750 252 E HN 0.041 nan 8.360 nan 0.000 0.458 253 V N 1.525 121.121 119.914 -0.530 0.000 2.427 253 V HA -0.199 3.922 4.120 0.003 0.000 0.248 253 V C 2.406 178.429 176.094 -0.118 0.000 1.051 253 V CA 1.648 63.812 62.300 -0.227 0.000 1.048 253 V CB -0.794 30.861 31.823 -0.280 0.000 0.666 253 V HN 0.221 nan 8.190 nan 0.000 0.456 254 A N -0.233 122.482 122.820 -0.175 0.000 1.933 254 A HA -0.209 4.113 4.320 0.003 0.000 0.218 254 A C 2.277 179.839 177.584 -0.038 0.000 1.175 254 A CA 1.698 53.675 52.037 -0.101 0.000 0.628 254 A CB -0.406 18.519 19.000 -0.125 0.000 0.814 254 A HN 0.522 nan 8.150 nan 0.000 0.444 255 K N -0.488 119.864 120.400 -0.080 0.000 2.209 255 K HA -0.080 4.242 4.320 0.003 0.000 0.204 255 K C 1.529 178.135 176.600 0.010 0.000 1.048 255 K CA 1.167 57.428 56.287 -0.044 0.000 0.940 255 K CB -0.198 32.252 32.500 -0.084 0.000 0.729 255 K HN 0.451 nan 8.250 nan 0.000 0.451 256 I N 0.673 121.271 120.570 0.047 0.000 2.585 256 I HA -0.102 4.069 4.170 0.003 0.000 0.254 256 I C 2.202 178.367 176.117 0.080 0.000 1.129 256 I CA 1.054 62.453 61.300 0.165 0.000 1.455 256 I CB -0.595 37.620 38.000 0.357 0.000 1.111 256 I HN 0.137 nan 8.210 nan 0.000 0.433 257 I N -2.044 118.518 120.570 -0.013 0.000 3.783 257 I HA 0.224 4.396 4.170 0.003 0.000 0.310 257 I C 0.204 176.306 176.117 -0.025 0.000 1.274 257 I CA 0.566 61.762 61.300 -0.172 0.000 1.294 257 I CB 0.206 38.126 38.000 -0.135 0.000 1.051 257 I HN -0.064 nan 8.210 nan 0.000 0.435 258 D N 1.640 122.066 120.400 0.045 0.000 2.945 258 D HA 0.217 4.858 4.640 0.003 0.000 0.340 258 D C -1.477 174.841 176.300 0.030 0.000 1.240 258 D CA -1.833 52.205 54.000 0.064 0.000 0.749 258 D CB 0.673 41.607 40.800 0.224 0.000 1.217 258 D HN 0.006 nan 8.370 nan 0.000 0.514 259 P HA -0.233 nan 4.420 nan 0.000 0.216 259 P C 1.478 178.778 177.300 -0.001 0.000 1.154 259 P CA 1.353 64.456 63.100 0.006 0.000 0.865 259 P CB 0.134 31.840 31.700 0.009 0.000 0.789 260 T N -2.402 112.147 114.554 -0.007 0.000 2.985 260 T HA 0.162 4.514 4.350 0.003 0.000 0.266 260 T C 1.408 176.102 174.700 -0.011 0.000 1.076 260 T CA 1.597 63.689 62.100 -0.013 0.000 1.135 260 T CB -1.062 67.793 68.868 -0.023 0.000 0.890 260 T HN 0.346 nan 8.240 nan 0.000 0.480 261 G N 0.970 109.770 108.800 -0.000 0.000 2.141 261 G HA2 -0.253 3.709 3.960 0.003 0.000 0.242 261 G HA3 -0.253 3.709 3.960 0.003 0.000 0.242 261 G C 0.710 175.603 174.900 -0.011 0.000 0.982 261 G CA 0.813 45.920 45.100 0.012 0.000 0.662 261 G HN 0.590 nan 8.290 nan 0.000 0.527 262 K N -0.342 120.034 120.400 -0.041 0.000 2.116 262 K HA 0.335 4.657 4.320 0.003 0.000 0.203 262 K C 2.529 179.052 176.600 -0.128 0.000 1.052 262 K CA 1.121 57.364 56.287 -0.073 0.000 0.952 262 K CB -0.159 32.297 32.500 -0.074 0.000 0.729 262 K HN 0.453 nan 8.250 nan 0.000 0.446 263 L N -0.245 120.860 121.223 -0.197 0.000 1.950 263 L HA -0.044 4.298 4.340 0.003 0.000 0.210 263 L C 0.792 177.393 176.870 -0.449 0.000 1.079 263 L CA 0.914 55.503 54.840 -0.418 0.000 0.754 263 L CB -0.387 41.276 42.059 -0.660 0.000 0.889 263 L HN 0.018 nan 8.230 nan 0.000 0.433 264 F N -1.560 118.350 119.950 -0.066 0.000 2.364 264 F HA 0.272 4.801 4.527 0.003 0.000 0.316 264 F C 1.071 176.823 175.800 -0.080 0.000 1.133 264 F CA -0.445 57.505 58.000 -0.084 0.000 1.051 264 F CB 0.642 39.609 39.000 -0.056 0.000 1.342 264 F HN -0.022 nan 8.300 nan 0.000 0.507 265 Q N -0.305 119.560 119.800 0.108 0.000 1.810 265 Q HA 0.057 4.399 4.340 0.003 0.000 0.150 265 Q C 0.462 176.482 176.000 0.033 0.000 0.456 265 Q CA 0.119 55.946 55.803 0.040 0.000 0.727 265 Q CB 0.336 29.071 28.738 -0.006 0.000 0.890 265 Q HN 0.726 nan 8.270 nan 0.000 0.301 266 D N -0.024 120.381 120.400 0.008 0.000 2.433 266 D HA 0.045 4.687 4.640 0.003 0.000 0.211 266 D C 0.189 176.487 176.300 -0.004 0.000 1.114 266 D CA -0.085 53.911 54.000 -0.005 0.000 0.837 266 D CB 0.221 41.012 40.800 -0.014 0.000 0.984 266 D HN 0.022 nan 8.370 nan 0.000 0.505 267 R N 1.212 121.715 120.500 0.005 0.000 4.860 267 R HA 0.254 4.596 4.340 0.003 0.000 0.191 267 R C -0.546 175.782 176.300 0.046 0.000 1.936 267 R CA 0.001 56.110 56.100 0.016 0.000 1.609 267 R CB 0.156 30.371 30.300 -0.142 0.000 1.392 267 R HN 0.018 nan 8.270 nan 0.000 0.844 268 V N 1.853 121.767 119.914 0.001 0.000 2.604 268 V HA 0.437 4.558 4.120 0.003 0.000 0.305 268 V C -0.124 175.942 176.094 -0.045 0.000 1.043 268 V CA -0.822 61.456 62.300 -0.037 0.000 0.888 268 V CB 2.637 34.416 31.823 -0.074 0.000 0.995 268 V HN 0.370 nan 8.190 nan 0.000 0.429 269 L N 3.868 125.060 121.223 -0.051 0.000 2.410 269 L HA 0.749 5.091 4.340 0.003 0.000 0.270 269 L C -0.166 176.686 176.870 -0.029 0.000 0.983 269 L CA -0.026 54.735 54.840 -0.132 0.000 0.822 269 L CB 2.405 44.223 42.059 -0.402 0.000 1.285 269 L HN 0.934 nan 8.230 nan 0.000 0.409 270 S N 2.199 117.883 115.700 -0.026 0.000 2.740 270 S HA 0.446 4.918 4.470 0.003 0.000 0.300 270 S C 0.627 175.248 174.600 0.035 0.000 1.147 270 S CA -0.879 57.347 58.200 0.042 0.000 0.871 270 S CB 1.756 64.974 63.200 0.030 0.000 1.173 270 S HN 0.777 nan 8.310 nan 0.000 0.510 271 R N -0.002 120.525 120.500 0.045 0.000 2.241 271 R HA -0.041 4.300 4.340 0.003 0.000 0.224 271 R C 0.123 176.425 176.300 0.003 0.000 1.101 271 R CA 1.638 57.753 56.100 0.026 0.000 0.995 271 R CB -0.792 29.513 30.300 0.009 0.000 0.870 271 R HN 0.538 nan 8.270 nan 0.000 0.463 272 D N 1.515 121.914 120.400 -0.002 0.000 2.224 272 D HA -0.110 4.532 4.640 0.003 0.000 0.205 272 D C 0.410 176.696 176.300 -0.023 0.000 0.965 272 D CA 1.520 55.514 54.000 -0.011 0.000 0.852 272 D CB 0.013 40.807 40.800 -0.010 0.000 0.947 272 D HN 0.653 nan 8.370 nan 0.000 0.494 273 D N -1.632 118.746 120.400 -0.037 0.000 2.594 273 D HA 0.005 4.647 4.640 0.003 0.000 0.256 273 D C 1.098 177.348 176.300 -0.085 0.000 1.393 273 D CA 0.068 54.035 54.000 -0.056 0.000 0.797 273 D CB -0.328 40.434 40.800 -0.063 0.000 1.110 273 D HN 0.011 nan 8.370 nan 0.000 0.495 274 S N -0.505 115.151 115.700 -0.074 0.000 2.446 274 S HA 0.341 4.813 4.470 0.003 0.000 0.225 274 S C 2.001 176.577 174.600 -0.040 0.000 1.016 274 S CA 0.717 58.855 58.200 -0.103 0.000 0.943 274 S CB -0.209 63.000 63.200 0.015 0.000 0.786 274 S HN 0.721 nan 8.310 nan 0.000 0.508 275 G N -0.075 108.713 108.800 -0.021 0.000 2.195 275 G HA2 -0.149 3.813 3.960 0.003 0.000 0.224 275 G HA3 -0.149 3.813 3.960 0.003 0.000 0.224 275 G C 0.031 174.927 174.900 -0.007 0.000 0.990 275 G CA 0.152 45.243 45.100 -0.014 0.000 0.639 275 G HN 1.218 nan 8.290 nan 0.000 0.514 276 S N -1.112 114.587 115.700 -0.001 0.000 2.533 276 S HA 0.663 5.135 4.470 0.003 0.000 0.271 276 S C 0.622 175.208 174.600 -0.024 0.000 1.143 276 S CA -0.489 57.701 58.200 -0.017 0.000 0.891 276 S CB 1.195 64.377 63.200 -0.031 0.000 1.105 276 S HN 0.511 nan 8.310 nan 0.000 0.468 277 L N 2.860 124.062 121.223 -0.035 0.000 2.607 277 L HA 0.383 4.725 4.340 0.003 0.000 0.228 277 L C 1.783 178.615 176.870 -0.063 0.000 1.123 277 L CA 0.624 55.440 54.840 -0.040 0.000 0.890 277 L CB -0.162 41.878 42.059 -0.032 0.000 1.103 277 L HN 0.747 nan 8.230 nan 0.000 0.468 278 A N -1.319 121.455 122.820 -0.078 0.000 1.995 278 A HA 0.249 4.571 4.320 0.003 0.000 0.200 278 A C 0.975 178.463 177.584 -0.159 0.000 1.566 278 A CA 0.115 52.093 52.037 -0.099 0.000 0.895 278 A CB 0.413 19.369 19.000 -0.074 0.000 1.046 278 A HN 0.147 nan 8.150 nan 0.000 0.523 279 Q N 0.168 119.864 119.800 -0.173 0.000 2.240 279 Q HA 0.529 4.871 4.340 0.003 0.000 0.260 279 Q C -1.255 174.520 176.000 -0.374 0.000 1.018 279 Q CA -0.354 55.283 55.803 -0.276 0.000 0.898 279 Q CB 1.505 30.126 28.738 -0.195 0.000 1.301 279 Q HN 0.333 nan 8.270 nan 0.000 0.469 280 K N 0.322 120.305 120.400 -0.696 0.000 2.259 280 K HA 0.552 4.874 4.320 0.003 0.000 0.249 280 K C -0.762 175.447 176.600 -0.651 0.000 0.942 280 K CA -0.456 55.250 56.287 -0.967 0.000 0.816 280 K CB 2.044 33.217 32.500 -2.212 0.000 1.155 280 K HN 0.440 nan 8.250 nan 0.000 0.428 281 S N 2.254 117.889 115.700 -0.108 0.000 2.538 281 S HA 0.309 4.781 4.470 0.003 0.000 0.288 281 S C 0.837 175.711 174.600 0.456 0.000 1.108 281 S CA -0.753 57.558 58.200 0.186 0.000 0.971 281 S CB 0.788 64.064 63.200 0.126 0.000 1.041 281 S HN 0.653 nan 8.310 nan 0.000 0.483 282 L N 3.624 125.152 121.223 0.508 0.000 2.083 282 L HA -0.043 4.298 4.340 0.003 0.000 0.209 282 L C 2.387 179.458 176.870 0.335 0.000 1.083 282 L CA 0.768 55.882 54.840 0.456 0.000 0.752 282 L CB -0.342 41.901 42.059 0.308 0.000 0.899 282 L HN 0.604 nan 8.230 nan 0.000 0.433 283 R N 0.252 120.893 120.500 0.235 0.000 2.241 283 R HA -0.158 4.184 4.340 0.003 0.000 0.224 283 R C 2.128 178.480 176.300 0.086 0.000 1.101 283 R CA 0.725 56.915 56.100 0.151 0.000 0.995 283 R CB -0.719 29.649 30.300 0.112 0.000 0.870 283 R HN 0.253 nan 8.270 nan 0.000 0.463 284 R N 0.820 121.375 120.500 0.093 0.000 2.189 284 R HA 0.049 4.391 4.340 0.003 0.000 0.218 284 R C 1.634 177.867 176.300 -0.112 0.000 1.074 284 R CA 1.200 57.295 56.100 -0.008 0.000 0.991 284 R CB -0.115 30.172 30.300 -0.022 0.000 0.883 284 R HN 0.255 nan 8.270 nan 0.000 0.457 285 L N -1.947 119.194 121.223 -0.137 0.000 2.685 285 L HA 0.344 4.685 4.340 0.003 0.000 0.235 285 L C -0.288 176.109 176.870 -0.789 0.000 1.070 285 L CA -0.057 54.487 54.840 -0.492 0.000 0.888 285 L CB 0.554 42.223 42.059 -0.649 0.000 1.203 285 L HN -0.037 nan 8.230 nan 0.000 0.499 286 F N 0.408 120.360 119.950 0.004 0.000 2.710 286 F HA 0.317 4.845 4.527 0.002 0.000 0.345 286 F C -1.657 174.158 175.800 0.024 0.000 1.362 286 F CA -1.729 56.275 58.000 0.007 0.000 1.175 286 F CB 0.424 39.422 39.000 -0.002 0.000 1.561 286 F HN -0.211 nan 8.300 nan 0.000 0.593 287 P HA -0.182 nan 4.420 nan 0.000 0.216 287 P C 1.005 178.364 177.300 0.098 0.000 1.153 287 P CA 1.697 64.851 63.100 0.090 0.000 0.858 287 P CB 0.354 32.080 31.700 0.044 0.000 0.789 288 C N -1.940 117.422 119.300 0.104 0.000 3.065 288 C HA 0.327 4.789 4.460 0.003 0.000 0.285 288 C C 0.639 175.684 174.990 0.092 0.000 1.257 288 C CA -0.134 58.937 59.018 0.087 0.000 1.691 288 C CB -0.681 27.101 27.740 0.070 0.000 2.089 288 C HN 0.205 nan 8.230 nan 0.000 0.630 289 D N 0.170 120.643 120.400 0.121 0.000 2.613 289 D HA 0.184 4.826 4.640 0.003 0.000 0.230 289 D C 0.439 176.765 176.300 0.043 0.000 1.365 289 D CA 0.196 54.244 54.000 0.080 0.000 0.976 289 D CB 1.194 42.035 40.800 0.068 0.000 1.415 289 D HN 0.198 nan 8.370 nan 0.000 0.589 290 T N -0.715 113.835 114.554 -0.007 0.000 3.085 290 T HA 0.072 4.424 4.350 0.003 0.000 0.264 290 T C 1.555 176.164 174.700 -0.153 0.000 1.019 290 T CA 0.462 62.496 62.100 -0.110 0.000 0.910 290 T CB -0.080 68.779 68.868 -0.016 0.000 1.059 290 T HN 0.186 nan 8.240 nan 0.000 0.542 291 S N 1.576 117.220 115.700 -0.094 0.000 2.493 291 S HA 0.015 4.487 4.470 0.003 0.000 0.243 291 S C 1.486 176.004 174.600 -0.137 0.000 0.991 291 S CA 0.589 58.757 58.200 -0.053 0.000 0.957 291 S CB -0.711 62.505 63.200 0.027 0.000 0.756 291 S HN 0.598 nan 8.310 nan 0.000 0.521 292 M N 0.859 120.284 119.600 -0.292 0.000 2.347 292 M HA 0.402 4.883 4.480 0.003 0.000 0.324 292 M C -0.234 175.805 176.300 -0.435 0.000 1.028 292 M CA -0.091 54.936 55.300 -0.455 0.000 0.988 292 M CB 1.785 34.120 32.600 -0.442 0.000 1.528 292 M HN 0.183 nan 8.290 nan 0.000 0.550 293 V N 1.736 121.386 119.914 -0.440 0.000 2.398 293 V HA 0.547 4.669 4.120 0.003 0.000 0.286 293 V C -0.685 175.284 176.094 -0.208 0.000 1.026 293 V CA -0.514 61.542 62.300 -0.406 0.000 0.868 293 V CB 1.793 33.188 31.823 -0.713 0.000 0.982 293 V HN -0.016 nan 8.190 nan 0.000 0.443 294 V N 6.648 126.500 119.914 -0.102 0.000 2.667 294 V HA 0.627 4.749 4.120 0.003 0.000 0.308 294 V C -0.349 175.643 176.094 -0.171 0.000 1.048 294 V CA -0.554 61.685 62.300 -0.101 0.000 0.928 294 V CB 2.067 33.884 31.823 -0.011 0.000 1.004 294 V HN 0.680 nan 8.190 nan 0.000 0.444 295 V N 4.671 124.428 119.914 -0.262 0.000 2.604 295 V HA 0.579 4.701 4.120 0.003 0.000 0.305 295 V C -0.465 175.476 176.094 -0.255 0.000 1.043 295 V CA -0.548 61.530 62.300 -0.369 0.000 0.888 295 V CB 1.836 33.124 31.823 -0.892 0.000 0.995 295 V HN 0.804 nan 8.190 nan 0.000 0.429 296 I N 0.562 121.045 120.570 -0.146 0.000 2.406 296 I HA 0.850 5.022 4.170 0.003 0.000 0.290 296 I C -1.064 175.040 176.117 -0.021 0.000 0.999 296 I CA -0.104 61.161 61.300 -0.060 0.000 1.124 296 I CB 1.877 39.882 38.000 0.008 0.000 1.289 296 I HN 0.539 nan 8.210 nan 0.000 0.441 297 D N 4.673 125.061 120.400 -0.021 0.000 2.717 297 D HA 0.062 4.704 4.640 0.003 0.000 0.223 297 D C -0.331 175.965 176.300 -0.007 0.000 1.240 297 D CA -0.246 53.778 54.000 0.041 0.000 0.801 297 D CB 2.529 43.424 40.800 0.158 0.000 1.556 297 D HN 0.817 nan 8.370 nan 0.000 0.462 298 D N 1.238 121.637 120.400 -0.002 0.000 2.355 298 D HA -0.027 4.615 4.640 0.003 0.000 0.218 298 D C 0.037 176.264 176.300 -0.122 0.000 1.004 298 D CA 0.246 54.222 54.000 -0.040 0.000 0.880 298 D CB 0.691 41.490 40.800 -0.002 0.000 0.911 298 D HN 0.143 nan 8.370 nan 0.000 0.528 299 R N -0.575 119.846 120.500 -0.132 0.000 2.562 299 R HA 0.554 4.895 4.340 0.003 0.000 0.298 299 R C 0.966 177.021 176.300 -0.409 0.000 0.961 299 R CA -0.434 55.520 56.100 -0.243 0.000 0.881 299 R CB 2.045 32.242 30.300 -0.171 0.000 1.159 299 R HN -0.012 nan 8.270 nan 0.000 0.450 300 G N 1.047 109.311 108.800 -0.893 0.000 2.656 300 G HA2 -0.160 3.802 3.960 0.003 0.000 0.211 300 G HA3 -0.160 3.802 3.960 0.003 0.000 0.211 300 G C 0.774 174.800 174.900 -1.457 0.000 1.137 300 G CA 0.172 44.238 45.100 -1.723 0.000 0.802 300 G HN 0.731 nan 8.290 nan 0.000 0.527 301 D N 1.852 121.757 120.400 -0.825 0.000 2.144 301 D HA -0.176 4.466 4.640 0.003 0.000 0.199 301 D C 2.523 178.646 176.300 -0.296 0.000 0.984 301 D CA 1.667 55.446 54.000 -0.368 0.000 0.834 301 D CB -1.103 39.656 40.800 -0.067 0.000 0.955 301 D HN 0.415 nan 8.370 nan 0.000 0.465 302 V N -3.653 116.063 119.914 -0.330 0.000 2.913 302 V HA -0.024 4.098 4.120 0.003 0.000 0.260 302 V C 1.519 177.283 176.094 -0.550 0.000 1.098 302 V CA 0.782 62.834 62.300 -0.413 0.000 1.121 302 V CB -1.307 30.215 31.823 -0.502 0.000 0.714 302 V HN 0.203 nan 8.190 nan 0.000 0.487 303 W N 0.094 121.206 121.300 -0.313 0.000 3.132 303 W HA 0.435 5.096 4.660 0.003 0.000 0.364 303 W C 1.034 177.446 176.519 -0.179 0.000 1.129 303 W CA -0.014 57.185 57.345 -0.242 0.000 1.815 303 W CB 0.192 29.494 29.460 -0.264 0.000 1.099 303 W HN 0.421 nan 8.180 nan 0.000 0.605 304 D N -0.636 119.741 120.400 -0.037 0.000 2.837 304 D HA -0.284 4.358 4.640 0.003 0.000 0.230 304 D C -0.336 176.089 176.300 0.208 0.000 1.152 304 D CA 1.216 55.261 54.000 0.076 0.000 0.736 304 D CB -1.427 39.433 40.800 0.099 0.000 1.084 304 D HN 0.358 nan 8.370 nan 0.000 0.429 305 W N -1.426 119.946 121.300 0.119 0.000 6.351 305 W HA -0.300 4.362 4.660 0.003 0.000 0.403 305 W C 0.899 177.465 176.519 0.078 0.000 1.540 305 W CA 0.318 57.717 57.345 0.090 0.000 1.055 305 W CB -2.030 27.474 29.460 0.072 0.000 2.721 305 W HN 0.336 nan 8.180 nan 0.000 1.542 306 N N 2.248 121.060 118.700 0.186 0.000 2.454 306 N HA -0.006 4.736 4.740 0.003 0.000 0.254 306 N C -0.289 175.267 175.510 0.077 0.000 1.228 306 N CA -0.113 53.014 53.050 0.128 0.000 0.900 306 N CB 1.041 39.592 38.487 0.107 0.000 1.089 306 N HN -0.034 nan 8.380 nan 0.000 0.449 307 P HA -0.053 nan 4.420 nan 0.000 0.225 307 P C -0.033 177.262 177.300 -0.008 0.000 1.148 307 P CA 1.065 64.182 63.100 0.028 0.000 0.779 307 P CB 0.325 32.039 31.700 0.023 0.000 0.780 308 N N -0.500 118.174 118.700 -0.044 0.000 2.398 308 N HA 0.063 4.804 4.740 0.003 0.000 0.188 308 N C 0.504 175.924 175.510 -0.149 0.000 1.122 308 N CA -0.013 52.983 53.050 -0.091 0.000 0.866 308 N CB -0.453 37.958 38.487 -0.128 0.000 0.970 308 N HN 0.190 nan 8.380 nan 0.000 0.462 309 L N 0.681 121.814 121.223 -0.150 0.000 2.350 309 L HA 0.439 4.781 4.340 0.003 0.000 0.275 309 L C -0.868 175.994 176.870 -0.014 0.000 1.099 309 L CA -0.407 54.311 54.840 -0.204 0.000 0.808 309 L CB 0.577 42.480 42.059 -0.260 0.000 1.149 309 L HN -0.114 nan 8.230 nan 0.000 0.442 310 I N 5.152 125.723 120.570 0.002 0.000 2.437 310 I HA 0.347 4.519 4.170 0.003 0.000 0.279 310 I C -0.071 176.134 176.117 0.148 0.000 1.028 310 I CA -0.347 61.075 61.300 0.203 0.000 1.142 310 I CB 0.982 39.090 38.000 0.180 0.000 1.266 310 I HN 0.548 nan 8.210 nan 0.000 0.461 311 K N 5.258 125.783 120.400 0.209 0.000 2.368 311 K HA 0.441 4.763 4.320 0.003 0.000 0.282 311 K C -0.681 176.021 176.600 0.170 0.000 1.035 311 K CA -0.132 56.204 56.287 0.082 0.000 0.973 311 K CB 1.142 33.622 32.500 -0.033 0.000 0.957 311 K HN 0.418 nan 8.250 nan 0.000 0.474 312 V N 4.801 124.758 119.914 0.071 0.000 2.850 312 V HA 0.272 4.394 4.120 0.003 0.000 0.315 312 V C -0.508 175.626 176.094 0.067 0.000 1.064 312 V CA -0.868 61.483 62.300 0.084 0.000 0.979 312 V CB 2.024 33.861 31.823 0.023 0.000 1.039 312 V HN 0.597 nan 8.190 nan 0.000 0.452 313 V N 7.291 127.260 119.914 0.093 0.000 2.529 313 V HA 0.174 4.295 4.120 0.003 0.000 0.292 313 V C -2.081 174.054 176.094 0.068 0.000 1.028 313 V CA -0.875 61.482 62.300 0.096 0.000 1.074 313 V CB 0.716 32.604 31.823 0.107 0.000 0.958 313 V HN 0.863 nan 8.190 nan 0.000 0.481 314 P HA -0.006 nan 4.420 nan 0.000 0.264 314 P C -0.868 176.476 177.300 0.074 0.000 1.193 314 P CA 0.049 63.176 63.100 0.045 0.000 0.763 314 P CB 0.110 31.821 31.700 0.019 0.000 0.810 315 Y N 3.360 123.601 120.300 -0.098 0.000 2.404 315 Y HA 0.211 4.763 4.550 0.003 0.000 0.344 315 Y C 0.372 176.057 175.900 -0.359 0.000 0.995 315 Y CA -0.707 57.307 58.100 -0.143 0.000 1.201 315 Y CB 0.452 38.858 38.460 -0.091 0.000 1.151 315 Y HN 0.359 nan 8.280 nan 0.000 0.517 316 E N 6.835 126.727 120.200 -0.514 0.000 2.683 316 E HA 0.091 4.442 4.350 0.003 0.000 0.224 316 E C -0.346 175.975 176.600 -0.465 0.000 1.046 316 E CA -0.231 55.785 56.400 -0.639 0.000 0.811 316 E CB 0.111 29.677 29.700 -0.224 0.000 1.296 316 E HN 0.764 nan 8.360 nan 0.000 0.421 317 F N 3.707 123.189 119.950 -0.780 0.000 2.179 317 F HA 0.195 4.724 4.527 0.003 0.000 0.292 317 F C 0.228 175.878 175.800 -0.250 0.000 1.089 317 F CA 0.527 58.179 58.000 -0.581 0.000 1.295 317 F CB 0.290 38.770 39.000 -0.867 0.000 1.041 317 F HN 0.246 nan 8.300 nan 0.000 0.487 318 F N 2.104 122.126 119.950 0.121 0.000 2.566 318 F HA 0.255 4.783 4.527 0.003 0.000 0.349 318 F C 0.233 176.020 175.800 -0.022 0.000 1.245 318 F CA -0.823 57.108 58.000 -0.115 0.000 1.169 318 F CB -0.263 38.644 39.000 -0.155 0.000 1.470 318 F HN -0.386 nan 8.300 nan 0.000 0.634 319 V N 3.363 123.295 119.914 0.029 0.000 2.678 319 V HA 0.017 4.139 4.120 0.003 0.000 0.304 319 V C 1.244 177.380 176.094 0.071 0.000 1.086 319 V CA 1.530 63.852 62.300 0.038 0.000 1.246 319 V CB -0.063 31.762 31.823 0.002 0.000 0.861 319 V HN 1.091 nan 8.190 nan 0.000 0.491 320 G N 4.537 113.380 108.800 0.072 0.000 2.225 320 G HA2 -0.202 3.760 3.960 0.003 0.000 0.254 320 G HA3 -0.202 3.760 3.960 0.003 0.000 0.254 320 G C 0.061 175.003 174.900 0.070 0.000 0.988 320 G CA -0.006 45.128 45.100 0.056 0.000 0.625 320 G HN 0.532 nan 8.290 nan 0.000 0.527 321 I N 2.155 122.801 120.570 0.126 0.000 2.331 321 I HA 0.537 4.709 4.170 0.003 0.000 0.292 321 I C 1.489 177.748 176.117 0.236 0.000 0.998 321 I CA 0.305 61.674 61.300 0.115 0.000 1.267 321 I CB 0.656 38.668 38.000 0.021 0.000 1.386 321 I HN 0.134 nan 8.210 nan 0.000 0.476 322 G N 5.000 113.896 108.800 0.160 0.000 3.372 322 G HA2 0.031 3.992 3.960 0.003 0.000 0.178 322 G HA3 0.031 3.992 3.960 0.003 0.000 0.178 322 G C -0.505 174.540 174.900 0.241 0.000 1.817 322 G CA 0.115 45.323 45.100 0.179 0.000 0.996 322 G HN 0.531 nan 8.290 nan 0.000 0.559 323 D N 0.247 120.730 120.400 0.139 0.000 2.427 323 D HA 0.242 4.884 4.640 0.003 0.000 0.226 323 D C 1.425 177.764 176.300 0.066 0.000 1.076 323 D CA -0.758 53.318 54.000 0.127 0.000 0.849 323 D CB 0.991 41.840 40.800 0.081 0.000 1.052 323 D HN 0.126 nan 8.370 nan 0.000 0.515 324 I N 1.364 121.973 120.570 0.064 0.000 3.083 324 I HA 0.019 4.191 4.170 0.003 0.000 0.273 324 I C 0.776 176.880 176.117 -0.022 0.000 1.297 324 I CA 0.590 61.902 61.300 0.020 0.000 1.452 324 I CB -0.607 37.420 38.000 0.045 0.000 1.078 324 I HN 0.159 nan 8.210 nan 0.000 0.484 325 N N 0.666 119.338 118.700 -0.047 0.000 2.275 325 N HA 0.159 4.900 4.740 0.003 0.000 0.236 325 N C 0.366 175.844 175.510 -0.054 0.000 1.154 325 N CA 0.340 53.334 53.050 -0.093 0.000 0.866 325 N CB 0.359 38.740 38.487 -0.176 0.000 1.093 325 N HN 0.566 nan 8.380 nan 0.000 0.515 398 L N -2.172 119.041 121.223 -0.015 0.000 2.780 398 L HA 0.322 4.664 4.340 0.003 0.000 0.265 398 L C 0.530 177.391 176.870 -0.015 0.000 1.003 398 L CA -0.144 54.687 54.840 -0.015 0.000 1.056 398 L CB 0.196 42.247 42.059 -0.012 0.000 1.605 398 L HN 0.405 nan 8.230 nan 0.000 0.354 399 E N 0.515 120.707 120.200 -0.012 0.000 2.164 399 E HA -0.292 4.060 4.350 0.003 0.000 0.233 399 E C 1.383 177.975 176.600 -0.013 0.000 1.073 399 E CA 2.255 58.649 56.400 -0.010 0.000 0.941 399 E CB -0.059 29.636 29.700 -0.007 0.000 0.820 399 E HN 0.399 nan 8.360 nan 0.000 0.486 400 E N 0.270 120.462 120.200 -0.013 0.000 2.110 400 E HA -0.155 4.197 4.350 0.003 0.000 0.193 400 E C 2.058 178.645 176.600 -0.022 0.000 0.988 400 E CA 0.641 57.031 56.400 -0.016 0.000 0.804 400 E CB -0.134 29.558 29.700 -0.014 0.000 0.745 400 E HN 0.295 nan 8.360 nan 0.000 0.458 401 Q N 0.187 119.974 119.800 -0.021 0.000 2.291 401 Q HA -0.079 4.262 4.340 0.003 0.000 0.205 401 Q C 1.428 177.411 176.000 -0.029 0.000 0.970 401 Q CA 0.373 56.162 55.803 -0.024 0.000 0.876 401 Q CB -0.387 28.338 28.738 -0.021 0.000 0.935 401 Q HN 0.366 nan 8.270 nan 0.000 0.455 402 N N 1.217 119.901 118.700 -0.027 0.000 2.567 402 N HA -0.091 4.651 4.740 0.003 0.000 0.195 402 N C 1.451 176.936 175.510 -0.042 0.000 1.242 402 N CA -0.052 52.980 53.050 -0.030 0.000 0.884 402 N CB 0.131 38.605 38.487 -0.021 0.000 1.007 402 N HN 0.177 nan 8.380 nan 0.000 0.450 403 K N 1.162 121.534 120.400 -0.047 0.000 2.515 403 K HA -0.132 4.190 4.320 0.003 0.000 0.196 403 K C 1.247 177.797 176.600 -0.083 0.000 1.038 403 K CA 1.019 57.266 56.287 -0.067 0.000 0.967 403 K CB 0.003 32.469 32.500 -0.058 0.000 0.780 403 K HN 0.420 nan 8.250 nan 0.000 0.483 404 E N 0.973 121.134 120.200 -0.064 0.000 2.358 404 E HA -0.197 4.155 4.350 0.003 0.000 0.195 404 E C 1.917 178.475 176.600 -0.070 0.000 1.010 404 E CA 0.436 56.798 56.400 -0.063 0.000 0.856 404 E CB -0.062 29.611 29.700 -0.046 0.000 0.795 404 E HN 0.265 nan 8.360 nan 0.000 0.504 405 R N 1.952 122.413 120.500 -0.066 0.000 2.057 405 R HA -0.054 4.287 4.340 0.003 0.000 0.229 405 R C 2.126 178.367 176.300 -0.098 0.000 1.136 405 R CA 1.678 57.744 56.100 -0.056 0.000 0.952 405 R CB -1.000 29.284 30.300 -0.027 0.000 0.848 405 R HN 0.075 nan 8.270 nan 0.000 0.430 406 V N 1.031 120.848 119.914 -0.162 0.000 2.332 406 V HA -0.260 3.862 4.120 0.003 0.000 0.248 406 V C 2.121 178.008 176.094 -0.344 0.000 1.055 406 V CA 2.442 64.521 62.300 -0.368 0.000 1.038 406 V CB -0.927 30.627 31.823 -0.447 0.000 0.651 406 V HN 0.521 nan 8.190 nan 0.000 0.450 407 T N 0.391 114.817 114.554 -0.213 0.000 2.746 407 T HA -0.164 4.188 4.350 0.003 0.000 0.267 407 T C 2.044 176.674 174.700 -0.117 0.000 1.039 407 T CA 1.675 63.682 62.100 -0.155 0.000 1.142 407 T CB -0.407 68.397 68.868 -0.106 0.000 0.866 407 T HN 0.592 nan 8.240 nan 0.000 0.444 408 A N 1.054 123.817 122.820 -0.097 0.000 1.897 408 A HA 0.110 4.431 4.320 0.003 0.000 0.215 408 A C 2.302 179.844 177.584 -0.070 0.000 1.181 408 A CA 0.960 52.955 52.037 -0.070 0.000 0.620 408 A CB -0.729 18.238 19.000 -0.054 0.000 0.821 408 A HN 0.457 nan 8.150 nan 0.000 0.443 409 L N -0.806 120.374 121.223 -0.071 0.000 2.056 409 L HA -0.173 4.169 4.340 0.003 0.000 0.207 409 L C 2.665 179.528 176.870 -0.011 0.000 1.078 409 L CA 1.638 56.455 54.840 -0.038 0.000 0.749 409 L CB -0.442 41.644 42.059 0.045 0.000 0.901 409 L HN 0.425 nan 8.230 nan 0.000 0.433 410 E N 0.777 120.951 120.200 -0.044 0.000 2.051 410 E HA -0.242 4.110 4.350 0.003 0.000 0.192 410 E C 2.019 178.603 176.600 -0.027 0.000 0.991 410 E CA 1.290 57.689 56.400 -0.001 0.000 0.799 410 E CB -0.316 29.328 29.700 -0.092 0.000 0.748 410 E HN 0.216 nan 8.360 nan 0.000 0.449 411 L N 0.886 122.078 121.223 -0.053 0.000 2.046 411 L HA -0.151 4.190 4.340 0.003 0.000 0.208 411 L C 2.472 179.308 176.870 -0.057 0.000 1.077 411 L CA 2.141 56.951 54.840 -0.051 0.000 0.747 411 L CB -0.690 41.338 42.059 -0.051 0.000 0.896 411 L HN 0.299 nan 8.230 nan 0.000 0.432 412 Q N -0.849 118.911 119.800 -0.067 0.000 2.119 412 Q HA -0.227 4.115 4.340 0.003 0.000 0.201 412 Q C 2.118 178.056 176.000 -0.103 0.000 0.972 412 Q CA 1.612 57.361 55.803 -0.089 0.000 0.847 412 Q CB 0.033 28.706 28.738 -0.108 0.000 0.903 412 Q HN 0.508 nan 8.270 nan 0.000 0.433 413 K N -0.066 120.284 120.400 -0.084 0.000 2.057 413 K HA -0.098 4.224 4.320 0.003 0.000 0.206 413 K C 2.335 178.888 176.600 -0.077 0.000 1.050 413 K CA 1.532 57.767 56.287 -0.086 0.000 0.935 413 K CB -0.053 32.418 32.500 -0.048 0.000 0.715 413 K HN 0.260 nan 8.250 nan 0.000 0.439 414 S N 1.133 116.800 115.700 -0.054 0.000 2.406 414 S HA -0.086 4.385 4.470 0.003 0.000 0.228 414 S C 1.776 176.342 174.600 -0.056 0.000 1.020 414 S CA 0.770 58.941 58.200 -0.048 0.000 0.965 414 S CB -0.127 63.053 63.200 -0.032 0.000 0.798 414 S HN 0.264 nan 8.310 nan 0.000 0.488 415 E N 1.152 121.316 120.200 -0.061 0.000 2.285 415 E HA 0.083 4.435 4.350 0.003 0.000 0.194 415 E C -0.188 176.367 176.600 -0.075 0.000 0.997 415 E CA -0.052 56.313 56.400 -0.059 0.000 0.845 415 E CB -0.136 29.532 29.700 -0.052 0.000 0.782 415 E HN 0.414 nan 8.360 nan 0.000 0.491 416 R N 0.206 120.643 120.500 -0.106 0.000 3.127 416 R HA -0.142 4.200 4.340 0.003 0.000 0.247 416 R C -1.952 174.273 176.300 -0.124 0.000 0.896 416 R CA 0.271 56.284 56.100 -0.146 0.000 0.624 416 R CB -1.392 28.821 30.300 -0.145 0.000 1.154 416 R HN 0.321 nan 8.270 nan 0.000 0.474 417 P HA -0.211 nan 4.420 nan 0.000 0.216 417 P C 1.335 178.598 177.300 -0.062 0.000 1.150 417 P CA 1.002 64.058 63.100 -0.072 0.000 0.843 417 P CB 0.140 31.801 31.700 -0.067 0.000 0.787 418 L N 0.182 121.330 121.223 -0.125 0.000 2.017 418 L HA -0.080 4.262 4.340 0.003 0.000 0.208 418 L C 2.913 179.800 176.870 0.029 0.000 1.073 418 L CA 2.023 56.810 54.840 -0.089 0.000 0.745 418 L CB -2.027 39.825 42.059 -0.345 0.000 0.894 418 L HN -0.048 nan 8.230 nan 0.000 0.432 419 A N -0.865 121.900 122.820 -0.093 0.000 1.877 419 A HA -0.196 4.126 4.320 0.003 0.000 0.216 419 A C 2.277 179.914 177.584 0.088 0.000 1.186 419 A CA 1.471 53.546 52.037 0.064 0.000 0.620 419 A CB -0.380 18.591 19.000 -0.047 0.000 0.822 419 A HN 0.292 nan 8.150 nan 0.000 0.443 420 K N -0.024 120.389 120.400 0.022 0.000 2.032 420 K HA -0.210 4.112 4.320 0.003 0.000 0.209 420 K C 2.129 178.751 176.600 0.037 0.000 1.048 420 K CA 1.936 58.236 56.287 0.021 0.000 0.927 420 K CB -0.566 31.932 32.500 -0.003 0.000 0.712 420 K HN 0.741 nan 8.250 nan 0.000 0.441 421 Q N 0.427 120.255 119.800 0.047 0.000 2.079 421 Q HA -0.183 4.159 4.340 0.003 0.000 0.200 421 Q C 2.266 178.301 176.000 0.057 0.000 0.974 421 Q CA 1.204 57.034 55.803 0.045 0.000 0.840 421 Q CB -0.126 28.641 28.738 0.048 0.000 0.898 421 Q HN 0.202 nan 8.270 nan 0.000 0.430 422 Q N 1.463 121.338 119.800 0.125 0.000 2.084 422 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 422 Q C 1.286 177.315 176.000 0.049 0.000 0.978 422 Q CA 1.871 57.732 55.803 0.097 0.000 0.844 422 Q CB -0.195 28.679 28.738 0.227 0.000 0.898 422 Q HN 0.416 nan 8.270 nan 0.000 0.426 423 N N -0.591 118.154 118.700 0.075 0.000 2.104 423 N HA -0.184 4.558 4.740 0.003 0.000 0.190 423 N C 1.634 177.152 175.510 0.014 0.000 1.024 423 N CA 0.932 54.009 53.050 0.045 0.000 0.853 423 N CB -0.227 38.289 38.487 0.048 0.000 1.008 423 N HN 0.372 nan 8.380 nan 0.000 0.424 424 A N 1.515 124.339 122.820 0.007 0.000 1.877 424 A HA -0.103 4.219 4.320 0.003 0.000 0.216 424 A C 2.172 179.724 177.584 -0.053 0.000 1.186 424 A CA 1.045 53.072 52.037 -0.015 0.000 0.620 424 A CB -0.756 18.238 19.000 -0.011 0.000 0.822 424 A HN 0.180 nan 8.150 nan 0.000 0.443 425 L N -0.828 120.352 121.223 -0.073 0.000 2.083 425 L HA -0.172 4.170 4.340 0.003 0.000 0.209 425 L C 2.477 179.203 176.870 -0.240 0.000 1.083 425 L CA 1.022 55.758 54.840 -0.173 0.000 0.752 425 L CB -0.451 41.524 42.059 -0.140 0.000 0.899 425 L HN 0.383 nan 8.230 nan 0.000 0.433 426 L N -0.871 120.308 121.223 -0.074 0.000 2.179 426 L HA -0.137 4.204 4.340 0.003 0.000 0.208 426 L C 2.250 179.148 176.870 0.048 0.000 1.096 426 L CA 0.867 55.732 54.840 0.042 0.000 0.779 426 L CB -0.266 41.821 42.059 0.045 0.000 0.922 426 L HN 0.215 nan 8.230 nan 0.000 0.443 427 E N -0.375 119.827 120.200 0.004 0.000 2.274 427 E HA -0.088 4.264 4.350 0.003 0.000 0.194 427 E C -0.150 176.457 176.600 0.011 0.000 0.996 427 E CA 0.256 56.665 56.400 0.014 0.000 0.840 427 E CB 0.184 29.887 29.700 0.006 0.000 0.772 427 E HN 0.352 nan 8.360 nan 0.000 0.491 428 D N 2.020 122.404 120.400 -0.027 0.000 2.348 428 D HA -0.040 4.602 4.640 0.003 0.000 0.253 428 D C 0.286 176.624 176.300 0.064 0.000 1.161 428 D CA 0.103 54.090 54.000 -0.021 0.000 0.876 428 D CB 0.817 41.561 40.800 -0.093 0.000 1.160 428 D HN 0.088 nan 8.370 nan 0.000 0.459 429 E N 2.138 122.382 120.200 0.073 0.000 2.452 429 E HA 0.152 4.503 4.350 0.003 0.000 0.293 429 E C 0.817 177.484 176.600 0.111 0.000 1.535 429 E CA -0.570 55.893 56.400 0.105 0.000 1.816 429 E CB -0.467 29.267 29.700 0.057 0.000 1.494 429 E HN 0.386 nan 8.360 nan 0.000 0.464 430 G N 1.474 110.378 108.800 0.172 0.000 2.820 430 G HA2 0.054 4.016 3.960 0.003 0.000 0.158 430 G HA3 0.054 4.016 3.960 0.003 0.000 0.158 430 G C 0.751 175.741 174.900 0.149 0.000 1.715 430 G CA 0.561 45.754 45.100 0.154 0.000 1.057 430 G HN 0.341 nan 8.290 nan 0.000 0.525 431 K N -1.064 119.431 120.400 0.158 0.000 2.763 431 K HA 0.259 4.581 4.320 0.003 0.000 0.207 431 K C -2.140 174.473 176.600 0.022 0.000 1.532 431 K CA -0.375 55.944 56.287 0.054 0.000 1.059 431 K CB -0.433 32.087 32.500 0.033 0.000 1.854 431 K HN 0.226 nan 8.250 nan 0.000 0.497 432 P HA 0.006 nan 4.420 nan 0.000 0.255 432 P C -0.273 177.074 177.300 0.078 0.000 1.173 432 P CA 0.603 63.746 63.100 0.071 0.000 0.780 432 P CB 0.853 32.607 31.700 0.091 0.000 0.758 433 T N 4.961 119.492 114.554 -0.039 0.000 2.674 433 T HA -0.091 4.260 4.350 0.003 0.000 0.265 433 T C -0.761 173.966 174.700 0.044 0.000 1.039 433 T CA 1.714 63.749 62.100 -0.107 0.000 1.150 433 T CB -1.515 67.297 68.868 -0.094 0.000 0.864 433 T HN 0.413 nan 8.240 nan 0.000 0.427 434 P HA -0.034 nan 4.420 nan 0.000 0.220 434 P C 1.659 179.105 177.300 0.243 0.000 1.148 434 P CA 1.054 64.244 63.100 0.151 0.000 0.803 434 P CB -0.213 31.568 31.700 0.135 0.000 0.782 435 S N -2.501 113.317 115.700 0.197 0.000 2.607 435 S HA -0.102 4.370 4.470 0.003 0.000 0.224 435 S C 1.408 176.126 174.600 0.197 0.000 0.969 435 S CA 0.652 58.961 58.200 0.182 0.000 0.927 435 S CB -1.219 62.048 63.200 0.111 0.000 0.772 435 S HN 0.218 nan 8.310 nan 0.000 0.533 436 H N 1.063 120.161 119.070 0.047 0.000 2.548 436 H HA 0.326 4.884 4.556 0.003 0.000 0.265 436 H C 0.049 175.358 175.328 -0.030 0.000 0.969 436 H CA 0.443 56.495 56.048 0.007 0.000 1.155 436 H CB 0.138 29.893 29.762 -0.010 0.000 1.394 436 H HN 0.316 nan 8.280 nan 0.000 0.570 437 T N 1.036 115.634 114.554 0.074 0.000 2.767 437 T HA 0.075 4.427 4.350 0.003 0.000 0.288 437 T C 1.268 175.875 174.700 -0.156 0.000 0.963 437 T CA -0.394 61.634 62.100 -0.120 0.000 1.019 437 T CB 1.492 70.229 68.868 -0.219 0.000 0.923 437 T HN 0.089 nan 8.240 nan 0.000 0.468 438 L N 4.700 125.798 121.223 -0.207 0.000 2.005 438 L HA 0.222 4.564 4.340 0.003 0.000 0.207 438 L C 0.473 177.225 176.870 -0.198 0.000 1.072 438 L CA 1.700 56.466 54.840 -0.124 0.000 0.744 438 L CB -0.266 41.767 42.059 -0.044 0.000 0.895 438 L HN 0.547 nan 8.230 nan 0.000 0.433 439 L N 0.560 121.573 121.223 -0.350 0.000 2.326 439 L HA 0.317 4.658 4.340 0.003 0.000 0.278 439 L C -0.518 176.042 176.870 -0.516 0.000 1.092 439 L CA -0.390 54.192 54.840 -0.430 0.000 0.810 439 L CB 0.703 42.498 42.059 -0.440 0.000 1.153 439 L HN 0.198 nan 8.230 nan 0.000 0.439 440 H N 1.806 120.837 119.070 -0.065 0.000 2.980 440 H HA 0.340 4.898 4.556 0.003 0.000 0.367 440 H C -1.022 174.424 175.328 0.197 0.000 1.206 440 H CA -0.821 55.268 56.048 0.067 0.000 1.126 440 H CB 2.377 32.155 29.762 0.027 0.000 1.838 440 H HN 0.454 nan 8.280 nan 0.000 0.552 441 N N 1.604 120.483 118.700 0.297 0.000 2.621 441 N HA 0.215 4.956 4.740 0.003 0.000 0.237 441 N C 0.442 176.011 175.510 0.099 0.000 0.997 441 N CA -0.160 53.014 53.050 0.206 0.000 0.918 441 N CB 1.056 39.621 38.487 0.129 0.000 1.122 441 N HN 0.527 nan 8.380 nan 0.000 0.510 442 R N -0.322 120.205 120.500 0.045 0.000 2.531 442 R HA 0.140 4.481 4.340 0.003 0.000 0.316 442 R C -0.094 176.012 176.300 -0.323 0.000 0.955 442 R CA -0.339 55.716 56.100 -0.076 0.000 1.120 442 R CB 1.086 31.391 30.300 0.009 0.000 1.361 442 R HN 0.376 nan 8.270 nan 0.000 0.534 443 D N 0.805 121.062 120.400 -0.238 0.000 2.389 443 D HA -0.011 4.631 4.640 0.003 0.000 0.247 443 D C -0.091 175.885 176.300 -0.541 0.000 1.128 443 D CA 0.530 54.378 54.000 -0.254 0.000 0.884 443 D CB 0.706 41.499 40.800 -0.012 0.000 1.194 443 D HN 0.277 nan 8.370 nan 0.000 0.441 444 H N 2.489 121.552 119.070 -0.011 0.000 2.865 444 H HA 0.019 4.577 4.556 0.003 0.000 0.247 444 H C 0.804 176.093 175.328 -0.065 0.000 1.181 444 H CA -0.169 55.857 56.048 -0.036 0.000 0.975 444 H CB 0.749 30.506 29.762 -0.009 0.000 1.899 444 H HN 0.508 nan 8.280 nan 0.000 0.651 445 E N 1.684 121.865 120.200 -0.031 0.000 2.118 445 E HA -0.093 4.259 4.350 0.003 0.000 0.195 445 E C 1.839 178.354 176.600 -0.143 0.000 0.992 445 E CA 0.925 57.284 56.400 -0.069 0.000 0.804 445 E CB -0.122 29.521 29.700 -0.095 0.000 0.741 445 E HN 0.429 nan 8.360 nan 0.000 0.458 446 L N 0.161 121.243 121.223 -0.236 0.000 2.201 446 L HA -0.122 4.220 4.340 0.003 0.000 0.212 446 L C 2.280 179.091 176.870 -0.098 0.000 1.105 446 L CA 1.294 55.907 54.840 -0.380 0.000 0.775 446 L CB -0.412 41.315 42.059 -0.554 0.000 0.913 446 L HN 0.221 nan 8.230 nan 0.000 0.440 447 E N 0.078 120.267 120.200 -0.019 0.000 2.072 447 E HA -0.181 4.171 4.350 0.003 0.000 0.191 447 E C 2.323 178.934 176.600 0.018 0.000 0.985 447 E CA 0.889 57.310 56.400 0.035 0.000 0.801 447 E CB 0.034 29.755 29.700 0.034 0.000 0.750 447 E HN 0.448 nan 8.360 nan 0.000 0.452 448 R N 0.392 120.884 120.500 -0.013 0.000 2.066 448 R HA -0.121 4.220 4.340 0.003 0.000 0.232 448 R C 2.453 178.706 176.300 -0.079 0.000 1.131 448 R CA 0.880 56.951 56.100 -0.048 0.000 0.955 448 R CB -0.489 29.779 30.300 -0.054 0.000 0.851 448 R HN 0.093 nan 8.270 nan 0.000 0.432 449 L N 1.838 123.025 121.223 -0.060 0.000 2.042 449 L HA -0.198 4.144 4.340 0.003 0.000 0.210 449 L C 2.250 179.180 176.870 0.101 0.000 1.076 449 L CA 1.829 56.654 54.840 -0.025 0.000 0.749 449 L CB -0.573 41.465 42.059 -0.034 0.000 0.893 449 L HN 0.218 nan 8.230 nan 0.000 0.432 450 E N -0.547 119.785 120.200 0.221 0.000 2.058 450 E HA -0.339 4.012 4.350 0.003 0.000 0.194 450 E C 2.179 178.801 176.600 0.038 0.000 0.997 450 E CA 1.578 58.084 56.400 0.177 0.000 0.801 450 E CB -0.090 29.716 29.700 0.178 0.000 0.746 450 E HN 0.381 nan 8.360 nan 0.000 0.450 451 K N 0.454 120.857 120.400 0.005 0.000 2.057 451 K HA -0.117 4.205 4.320 0.003 0.000 0.207 451 K C 1.893 178.459 176.600 -0.056 0.000 1.049 451 K CA 1.684 57.956 56.287 -0.026 0.000 0.931 451 K CB -0.582 31.894 32.500 -0.040 0.000 0.714 451 K HN 0.101 nan 8.250 nan 0.000 0.440 452 V N 1.157 120.991 119.914 -0.133 0.000 2.358 452 V HA -0.188 3.934 4.120 0.003 0.000 0.246 452 V C 2.381 178.436 176.094 -0.065 0.000 1.047 452 V CA 1.779 63.950 62.300 -0.216 0.000 1.035 452 V CB -0.436 31.099 31.823 -0.480 0.000 0.658 452 V HN 0.275 nan 8.190 nan 0.000 0.452 453 L N -0.641 120.570 121.223 -0.019 0.000 2.141 453 L HA -0.142 4.200 4.340 0.003 0.000 0.209 453 L C 2.560 179.568 176.870 0.231 0.000 1.094 453 L CA 1.488 56.372 54.840 0.073 0.000 0.763 453 L CB -0.541 41.466 42.059 -0.088 0.000 0.908 453 L HN 0.283 nan 8.230 nan 0.000 0.437 454 K N -0.385 120.088 120.400 0.121 0.000 2.097 454 K HA -0.182 4.140 4.320 0.003 0.000 0.205 454 K C 1.742 178.429 176.600 0.145 0.000 1.050 454 K CA 1.258 57.611 56.287 0.110 0.000 0.938 454 K CB -0.098 32.419 32.500 0.029 0.000 0.718 454 K HN 0.165 nan 8.250 nan 0.000 0.442 455 D N 1.117 121.580 120.400 0.106 0.000 2.097 455 D HA -0.132 4.510 4.640 0.003 0.000 0.197 455 D C 1.723 178.111 176.300 0.146 0.000 0.984 455 D CA 0.945 55.007 54.000 0.104 0.000 0.826 455 D CB 0.071 40.907 40.800 0.060 0.000 0.973 455 D HN -0.081 nan 8.370 nan 0.000 0.460 456 I N 1.138 121.807 120.570 0.165 0.000 2.163 456 I HA -0.234 3.938 4.170 0.003 0.000 0.243 456 I C 2.425 178.664 176.117 0.204 0.000 1.085 456 I CA 1.129 62.541 61.300 0.185 0.000 1.347 456 I CB -1.426 36.701 38.000 0.212 0.000 1.044 456 I HN 0.310 nan 8.210 nan 0.000 0.408 457 H N 1.186 120.338 119.070 0.137 0.000 2.352 457 H HA -0.141 4.417 4.556 0.003 0.000 0.299 457 H C 2.090 177.529 175.328 0.185 0.000 1.097 457 H CA 1.964 58.058 56.048 0.077 0.000 1.311 457 H CB 0.177 29.919 29.762 -0.033 0.000 1.377 457 H HN 0.284 nan 8.280 nan 0.000 0.504 458 A N 0.593 123.591 122.820 0.297 0.000 1.873 458 A HA -0.089 4.232 4.320 0.003 0.000 0.215 458 A C 2.950 180.610 177.584 0.127 0.000 1.186 458 A CA 1.664 53.835 52.037 0.223 0.000 0.616 458 A CB -0.963 18.142 19.000 0.174 0.000 0.823 458 A HN 0.297 nan 8.150 nan 0.000 0.442 459 V N -1.214 118.765 119.914 0.107 0.000 2.332 459 V HA -0.306 3.816 4.120 0.003 0.000 0.248 459 V C 2.366 178.465 176.094 0.009 0.000 1.055 459 V CA 2.219 64.555 62.300 0.060 0.000 1.038 459 V CB -1.099 30.767 31.823 0.071 0.000 0.651 459 V HN 0.715 nan 8.190 nan 0.000 0.450 460 Y N -0.046 120.184 120.300 -0.118 0.000 2.097 460 Y HA -0.305 4.246 4.550 0.003 0.000 0.282 460 Y C 2.364 178.045 175.900 -0.364 0.000 1.152 460 Y CA 1.958 59.902 58.100 -0.260 0.000 1.136 460 Y CB -0.476 37.756 38.460 -0.380 0.000 0.975 460 Y HN 0.280 nan 8.280 nan 0.000 0.498 461 Y N 0.418 120.679 120.300 -0.065 0.000 2.439 461 Y HA -0.146 4.406 4.550 0.002 0.000 0.292 461 Y C 2.582 178.399 175.900 -0.138 0.000 1.130 461 Y CA 1.453 59.471 58.100 -0.138 0.000 1.254 461 Y CB -0.171 38.212 38.460 -0.128 0.000 1.000 461 Y HN 0.322 nan 8.280 nan 0.000 0.554 462 E N 0.561 120.758 120.200 -0.006 0.000 2.046 462 E HA -0.188 4.164 4.350 0.003 0.000 0.190 462 E C 1.627 178.181 176.600 -0.077 0.000 0.982 462 E CA 1.249 57.642 56.400 -0.011 0.000 0.800 462 E CB 0.062 29.766 29.700 0.007 0.000 0.756 462 E HN 0.551 nan 8.360 nan 0.000 0.449 463 E N 0.207 120.317 120.200 -0.149 0.000 2.107 463 E HA -0.188 4.164 4.350 0.003 0.000 0.191 463 E C 1.988 178.446 176.600 -0.237 0.000 0.982 463 E CA 0.895 57.191 56.400 -0.174 0.000 0.809 463 E CB -0.005 29.585 29.700 -0.184 0.000 0.756 463 E HN 0.159 nan 8.360 nan 0.000 0.459 464 E N 1.897 121.854 120.200 -0.405 0.000 2.085 464 E HA -0.233 4.119 4.350 0.003 0.000 0.194 464 E C 1.819 178.333 176.600 -0.144 0.000 0.994 464 E CA 1.303 57.467 56.400 -0.394 0.000 0.801 464 E CB -0.262 29.035 29.700 -0.671 0.000 0.743 464 E HN 0.139 nan 8.360 nan 0.000 0.453 465 N N 0.350 118.999 118.700 -0.084 0.000 2.084 465 N HA -0.202 4.540 4.740 0.003 0.000 0.190 465 N C 1.582 177.069 175.510 -0.037 0.000 1.030 465 N CA 1.821 54.859 53.050 -0.021 0.000 0.849 465 N CB -0.436 38.053 38.487 0.005 0.000 1.012 465 N HN 0.247 nan 8.380 nan 0.000 0.423 466 D N 0.122 120.490 120.400 -0.053 0.000 2.117 466 D HA -0.005 4.637 4.640 0.003 0.000 0.198 466 D C 2.270 178.533 176.300 -0.060 0.000 0.982 466 D CA 0.873 54.844 54.000 -0.048 0.000 0.828 466 D CB -0.078 40.694 40.800 -0.047 0.000 0.967 466 D HN 0.334 nan 8.370 nan 0.000 0.464 467 I N 0.400 120.919 120.570 -0.086 0.000 2.179 467 I HA -0.275 3.897 4.170 0.003 0.000 0.242 467 I C 2.532 178.585 176.117 -0.107 0.000 1.088 467 I CA 1.435 62.677 61.300 -0.097 0.000 1.357 467 I CB -0.445 37.481 38.000 -0.124 0.000 1.051 467 I HN 0.124 nan 8.210 nan 0.000 0.409 468 S N 0.409 116.051 115.700 -0.098 0.000 2.368 468 S HA -0.174 4.298 4.470 0.003 0.000 0.224 468 S C 2.179 176.738 174.600 -0.069 0.000 1.029 468 S CA 1.170 59.304 58.200 -0.109 0.000 0.988 468 S CB -0.821 62.377 63.200 -0.004 0.000 0.838 468 S HN 0.550 nan 8.310 nan 0.000 0.462 469 S N 2.452 118.127 115.700 -0.041 0.000 2.382 469 S HA -0.037 4.435 4.470 0.003 0.000 0.228 469 S C 1.974 176.558 174.600 -0.026 0.000 1.027 469 S CA 0.676 58.860 58.200 -0.026 0.000 0.991 469 S CB -0.620 62.569 63.200 -0.018 0.000 0.823 469 S HN 0.562 nan 8.310 nan 0.000 0.469 470 R N 1.339 121.819 120.500 -0.033 0.000 2.276 470 R HA 0.096 4.438 4.340 0.003 0.000 0.203 470 R C 1.133 177.422 176.300 -0.018 0.000 1.017 470 R CA 1.126 57.211 56.100 -0.025 0.000 1.010 470 R CB -0.126 30.156 30.300 -0.030 0.000 0.900 470 R HN 0.704 nan 8.270 nan 0.000 0.469 471 S N -1.895 113.790 115.700 -0.025 0.000 2.952 471 S HA 0.195 4.667 4.470 0.003 0.000 0.251 471 S C 0.805 175.435 174.600 0.051 0.000 1.021 471 S CA -0.028 58.180 58.200 0.013 0.000 1.067 471 S CB 1.191 64.385 63.200 -0.011 0.000 1.002 471 S HN 0.315 nan 8.310 nan 0.000 0.574 472 G N 2.833 111.630 108.800 -0.005 0.000 2.390 472 G HA2 -0.353 3.609 3.960 0.003 0.000 0.299 472 G HA3 -0.353 3.609 3.960 0.003 0.000 0.299 472 G C 0.496 175.273 174.900 -0.206 0.000 1.002 472 G CA 0.324 45.394 45.100 -0.050 0.000 0.979 472 G HN 0.671 nan 8.290 nan 0.000 0.513 473 N N -2.018 116.555 118.700 -0.212 0.000 2.965 473 N HA -0.181 4.560 4.740 0.003 0.000 0.232 473 N C 0.883 176.131 175.510 -0.437 0.000 0.913 473 N CA 1.622 54.491 53.050 -0.302 0.000 0.981 473 N CB -1.313 37.099 38.487 -0.125 0.000 1.077 473 N HN 0.724 nan 8.380 nan 0.000 0.589 474 H N -0.068 118.885 119.070 -0.196 0.000 2.428 474 H HA 0.097 4.654 4.556 0.001 0.000 0.296 474 H C 0.660 175.854 175.328 -0.223 0.000 1.062 474 H CA 0.984 56.946 56.048 -0.143 0.000 1.350 474 H CB 0.468 30.180 29.762 -0.083 0.000 1.403 474 H HN 0.144 nan 8.280 nan 0.000 0.533 475 K N 0.862 121.111 120.400 -0.252 0.000 2.259 475 K HA 0.347 4.669 4.320 0.003 0.000 0.249 475 K C -0.192 176.087 176.600 -0.535 0.000 0.942 475 K CA -0.539 55.591 56.287 -0.261 0.000 0.816 475 K CB 2.579 35.009 32.500 -0.118 0.000 1.155 475 K HN 0.193 nan 8.250 nan 0.000 0.428 476 H N -0.787 118.258 119.070 -0.041 0.000 2.941 476 H HA 0.479 5.036 4.556 0.002 0.000 0.344 476 H C -0.556 174.692 175.328 -0.133 0.000 1.235 476 H CA -0.828 55.166 56.048 -0.091 0.000 1.149 476 H CB 1.857 31.589 29.762 -0.051 0.000 1.885 476 H HN 0.710 nan 8.280 nan 0.000 0.558 477 A N 0.615 123.354 122.820 -0.135 0.000 2.346 477 A HA 0.267 4.589 4.320 0.003 0.000 0.252 477 A C 0.090 177.682 177.584 0.013 0.000 1.089 477 A CA -0.160 51.716 52.037 -0.268 0.000 0.797 477 A CB -0.042 18.426 19.000 -0.886 0.000 1.047 477 A HN 0.787 nan 8.150 nan 0.000 0.494 478 N N 0.422 119.163 118.700 0.069 0.000 2.549 478 N HA 0.262 5.004 4.740 0.003 0.000 0.290 478 N C 0.097 175.678 175.510 0.117 0.000 1.122 478 N CA -0.544 52.580 53.050 0.124 0.000 0.885 478 N CB 1.719 40.240 38.487 0.056 0.000 1.455 478 N HN 0.344 nan 8.380 nan 0.000 0.521 479 V N 3.724 123.706 119.914 0.113 0.000 2.594 479 V HA -0.049 4.073 4.120 0.003 0.000 0.253 479 V C 1.903 178.012 176.094 0.026 0.000 1.069 479 V CA 2.545 64.879 62.300 0.057 0.000 1.082 479 V CB -0.486 31.312 31.823 -0.041 0.000 0.680 479 V HN 0.842 nan 8.190 nan 0.000 0.469 480 G N -0.948 107.859 108.800 0.010 0.000 2.559 480 G HA2 -0.110 3.852 3.960 0.003 0.000 0.216 480 G HA3 -0.110 3.852 3.960 0.003 0.000 0.216 480 G C 1.370 176.277 174.900 0.012 0.000 1.126 480 G CA 0.847 45.950 45.100 0.005 0.000 0.778 480 G HN 0.542 nan 8.290 nan 0.000 0.543 481 L N -0.221 121.015 121.223 0.020 0.000 2.388 481 L HA 0.236 4.578 4.340 0.003 0.000 0.209 481 L C 2.495 179.375 176.870 0.017 0.000 1.061 481 L CA -0.180 54.668 54.840 0.013 0.000 0.834 481 L CB -0.092 41.974 42.059 0.011 0.000 1.029 481 L HN 0.027 nan 8.230 nan 0.000 0.473 482 I N 0.440 121.031 120.570 0.035 0.000 2.202 482 I HA -0.266 3.906 4.170 0.003 0.000 0.242 482 I C 2.634 178.785 176.117 0.055 0.000 1.091 482 I CA 1.535 62.864 61.300 0.048 0.000 1.368 482 I CB -0.529 37.517 38.000 0.077 0.000 1.058 482 I HN 0.157 nan 8.210 nan 0.000 0.410 483 I N 1.293 121.898 120.570 0.058 0.000 2.127 483 I HA -0.192 3.979 4.170 0.003 0.000 0.241 483 I C -0.048 176.066 176.117 -0.006 0.000 1.075 483 I CA 1.940 63.283 61.300 0.071 0.000 1.334 483 I CB -2.704 35.339 38.000 0.072 0.000 1.040 483 I HN 0.121 nan 8.210 nan 0.000 0.405 484 P HA -0.158 nan 4.420 nan 0.000 0.216 484 P C 1.628 178.869 177.300 -0.098 0.000 1.150 484 P CA 1.372 64.409 63.100 -0.105 0.000 0.837 484 P CB -0.073 31.589 31.700 -0.063 0.000 0.786 485 K N -0.637 119.741 120.400 -0.037 0.000 2.044 485 K HA -0.120 4.202 4.320 0.003 0.000 0.210 485 K C 2.075 178.671 176.600 -0.006 0.000 1.049 485 K CA 1.675 57.953 56.287 -0.016 0.000 0.927 485 K CB -1.010 31.495 32.500 0.010 0.000 0.713 485 K HN 0.289 nan 8.250 nan 0.000 0.443 486 M N 0.699 120.318 119.600 0.033 0.000 2.086 486 M HA -0.164 4.318 4.480 0.003 0.000 0.261 486 M C 2.172 178.480 176.300 0.012 0.000 1.067 486 M CA 1.655 57.019 55.300 0.107 0.000 1.116 486 M CB -0.373 32.386 32.600 0.266 0.000 1.348 486 M HN 0.045 nan 8.290 nan 0.000 0.407 487 K N 0.364 120.623 120.400 -0.236 0.000 2.026 487 K HA -0.190 4.132 4.320 0.003 0.000 0.208 487 K C 1.969 178.341 176.600 -0.379 0.000 1.048 487 K CA 1.456 57.328 56.287 -0.691 0.000 0.929 487 K CB -0.294 31.451 32.500 -1.259 0.000 0.713 487 K HN 0.427 nan 8.250 nan 0.000 0.439 488 Q N 0.746 120.404 119.800 -0.238 0.000 2.376 488 Q HA -0.171 4.171 4.340 0.003 0.000 0.211 488 Q C 1.529 177.504 176.000 -0.042 0.000 0.986 488 Q CA 1.299 57.030 55.803 -0.120 0.000 0.886 488 Q CB 0.005 28.692 28.738 -0.085 0.000 0.927 488 Q HN 0.277 nan 8.270 nan 0.000 0.457 489 K N -0.446 119.947 120.400 -0.012 0.000 2.296 489 K HA -0.042 4.279 4.320 0.003 0.000 0.200 489 K C 1.936 178.566 176.600 0.051 0.000 1.048 489 K CA 0.733 57.039 56.287 0.031 0.000 0.966 489 K CB 0.214 32.748 32.500 0.058 0.000 0.754 489 K HN 0.014 nan 8.250 nan 0.000 0.466 490 V N 1.569 121.524 119.914 0.070 0.000 2.261 490 V HA -0.197 3.925 4.120 0.003 0.000 0.246 490 V C 1.784 177.886 176.094 0.014 0.000 1.047 490 V CA 1.604 63.947 62.300 0.072 0.000 1.015 490 V CB -0.294 31.608 31.823 0.131 0.000 0.642 490 V HN 0.294 nan 8.190 nan 0.000 0.446 491 L N -0.353 120.871 121.223 0.003 0.000 2.910 491 L HA 0.274 4.615 4.340 0.003 0.000 0.252 491 L C 0.564 177.435 176.870 0.001 0.000 1.195 491 L CA -0.399 54.426 54.840 -0.024 0.000 1.003 491 L CB 0.176 42.179 42.059 -0.093 0.000 1.328 491 L HN 0.117 nan 8.230 nan 0.000 0.540 492 K N 1.372 121.779 120.400 0.012 0.000 2.524 492 K HA 0.198 4.520 4.320 0.003 0.000 0.279 492 K C 1.169 177.784 176.600 0.025 0.000 0.993 492 K CA 1.319 57.613 56.287 0.012 0.000 1.030 492 K CB 0.311 32.819 32.500 0.014 0.000 0.891 492 K HN 0.267 nan 8.250 nan 0.000 0.488 493 G N 2.390 111.203 108.800 0.022 0.000 2.217 493 G HA2 -0.264 3.698 3.960 0.003 0.000 0.246 493 G HA3 -0.264 3.698 3.960 0.003 0.000 0.246 493 G C 0.094 175.021 174.900 0.045 0.000 0.990 493 G CA 0.071 45.191 45.100 0.033 0.000 0.627 493 G HN 0.709 nan 8.290 nan 0.000 0.522 494 C N 1.810 121.131 119.300 0.035 0.000 2.452 494 C HA 0.734 5.195 4.460 0.003 0.000 0.379 494 C C 0.765 175.756 174.990 0.003 0.000 1.275 494 C CA -0.493 58.544 59.018 0.031 0.000 2.056 494 C CB 0.480 28.194 27.740 -0.042 0.000 2.506 494 C HN 0.450 nan 8.230 nan 0.000 0.560 495 R N 3.429 123.940 120.500 0.019 0.000 2.388 495 R HA 0.554 4.896 4.340 0.003 0.000 0.314 495 R C -1.382 174.884 176.300 -0.057 0.000 0.959 495 R CA -0.353 55.735 56.100 -0.019 0.000 0.851 495 R CB 0.883 31.177 30.300 -0.010 0.000 1.168 495 R HN 0.637 nan 8.270 nan 0.000 0.472 496 L N 3.951 125.100 121.223 -0.124 0.000 2.309 496 L HA 0.522 4.864 4.340 0.003 0.000 0.282 496 L C -0.561 176.117 176.870 -0.320 0.000 1.036 496 L CA -1.095 53.584 54.840 -0.267 0.000 0.806 496 L CB 1.186 42.998 42.059 -0.412 0.000 1.220 496 L HN 0.315 nan 8.230 nan 0.000 0.429 497 L N 3.371 124.365 121.223 -0.382 0.000 2.349 497 L HA 0.571 4.913 4.340 0.003 0.000 0.278 497 L C -0.981 175.681 176.870 -0.347 0.000 0.996 497 L CA 0.079 54.731 54.840 -0.315 0.000 0.825 497 L CB 1.135 42.969 42.059 -0.376 0.000 1.243 497 L HN 0.208 nan 8.230 nan 0.000 0.412 498 F N 2.724 122.631 119.950 -0.072 0.000 2.379 498 F HA 0.611 5.140 4.527 0.003 0.000 0.332 498 F C 0.734 176.521 175.800 -0.023 0.000 1.096 498 F CA -0.139 57.842 58.000 -0.032 0.000 1.105 498 F CB 1.912 40.900 39.000 -0.020 0.000 1.189 498 F HN 0.492 nan 8.300 nan 0.000 0.515 499 S N 1.324 117.142 115.700 0.196 0.000 2.756 499 S HA 0.503 4.975 4.470 0.003 0.000 0.303 499 S C 0.304 174.986 174.600 0.136 0.000 1.135 499 S CA -0.031 58.251 58.200 0.137 0.000 1.066 499 S CB 0.597 63.866 63.200 0.114 0.000 1.008 499 S HN 1.236 nan 8.310 nan 0.000 0.482 500 G N 3.014 111.881 108.800 0.112 0.000 2.168 500 G HA2 -0.235 3.726 3.960 0.003 0.000 0.257 500 G HA3 -0.235 3.726 3.960 0.003 0.000 0.257 500 G C 0.637 175.588 174.900 0.085 0.000 0.997 500 G CA 0.614 45.768 45.100 0.089 0.000 0.708 500 G HN 0.934 nan 8.290 nan 0.000 0.520 501 V N -0.393 119.581 119.914 0.101 0.000 2.949 501 V HA 0.347 4.469 4.120 0.003 0.000 0.245 501 V C 1.350 177.435 176.094 -0.015 0.000 1.086 501 V CA 1.253 63.597 62.300 0.073 0.000 1.097 501 V CB 0.187 32.106 31.823 0.160 0.000 0.762 501 V HN 0.430 nan 8.190 nan 0.000 0.470 502 I N 1.074 121.618 120.570 -0.044 0.000 2.404 502 I HA 0.384 4.556 4.170 0.003 0.000 0.293 502 I C -2.325 173.777 176.117 -0.025 0.000 0.992 502 I CA -1.927 59.327 61.300 -0.078 0.000 1.149 502 I CB 1.617 39.525 38.000 -0.154 0.000 1.315 502 I HN 0.076 nan 8.210 nan 0.000 0.446 503 P HA -0.025 nan 4.420 nan 0.000 0.265 503 P C 0.600 177.899 177.300 -0.001 0.000 1.187 503 P CA -0.345 62.755 63.100 -0.001 0.000 0.766 503 P CB 0.662 32.361 31.700 -0.001 0.000 0.820 504 L N 2.769 123.997 121.223 0.008 0.000 2.349 504 L HA -0.037 4.305 4.340 0.003 0.000 0.220 504 L C 1.744 178.618 176.870 0.006 0.000 1.130 504 L CA 2.108 56.954 54.840 0.010 0.000 0.791 504 L CB -0.948 41.120 42.059 0.015 0.000 0.918 504 L HN 0.570 nan 8.230 nan 0.000 0.444 505 G N -1.641 107.161 108.800 0.004 0.000 3.284 505 G HA2 0.304 4.266 3.960 0.003 0.000 0.236 505 G HA3 0.304 4.266 3.960 0.003 0.000 0.236 505 G C -0.212 174.688 174.900 -0.001 0.000 1.158 505 G CA 0.072 45.174 45.100 0.003 0.000 0.774 505 G HN 0.116 nan 8.290 nan 0.000 0.545 506 V N 0.585 120.495 119.914 -0.007 0.000 2.495 506 V HA 0.233 4.355 4.120 0.003 0.000 0.298 506 V C -0.719 175.363 176.094 -0.020 0.000 1.031 506 V CA -1.214 61.077 62.300 -0.014 0.000 0.871 506 V CB 1.945 33.754 31.823 -0.024 0.000 0.988 506 V HN 0.220 nan 8.190 nan 0.000 0.432 507 D N 3.384 123.775 120.400 -0.015 0.000 2.434 507 D HA 0.122 4.764 4.640 0.003 0.000 0.252 507 D C 0.932 177.210 176.300 -0.036 0.000 1.185 507 D CA 0.192 54.182 54.000 -0.016 0.000 0.886 507 D CB 1.567 42.362 40.800 -0.007 0.000 1.148 507 D HN 0.213 nan 8.370 nan 0.000 0.483 508 V N 4.784 124.674 119.914 -0.039 0.000 2.220 508 V HA -0.271 3.850 4.120 0.003 0.000 0.246 508 V C 2.454 178.505 176.094 -0.073 0.000 1.049 508 V CA 1.519 63.775 62.300 -0.072 0.000 1.003 508 V CB -0.685 31.122 31.823 -0.027 0.000 0.634 508 V HN 0.679 nan 8.190 nan 0.000 0.444 509 L N 1.001 122.206 121.223 -0.030 0.000 2.263 509 L HA -0.154 4.188 4.340 0.003 0.000 0.216 509 L C 2.270 179.117 176.870 -0.038 0.000 1.111 509 L CA 1.775 56.601 54.840 -0.023 0.000 0.773 509 L CB -0.594 41.462 42.059 -0.004 0.000 0.906 509 L HN 0.605 nan 8.230 nan 0.000 0.439 510 S N -2.131 113.549 115.700 -0.034 0.000 2.540 510 S HA 0.054 4.526 4.470 0.003 0.000 0.218 510 S C 0.976 175.557 174.600 -0.031 0.000 0.977 510 S CA -0.144 58.044 58.200 -0.021 0.000 0.918 510 S CB -0.091 63.111 63.200 0.004 0.000 0.806 510 S HN 0.389 nan 8.310 nan 0.000 0.496 511 S N 1.495 117.155 115.700 -0.068 0.000 2.589 511 S HA 0.183 4.655 4.470 0.003 0.000 0.265 511 S C 0.536 175.078 174.600 -0.097 0.000 1.342 511 S CA -0.263 57.894 58.200 -0.072 0.000 1.005 511 S CB 0.351 63.470 63.200 -0.135 0.000 0.909 511 S HN 0.211 nan 8.310 nan 0.000 0.555 512 D N 0.607 121.001 120.400 -0.010 0.000 2.097 512 D HA -0.104 4.538 4.640 0.003 0.000 0.195 512 D C 1.753 177.956 176.300 -0.160 0.000 0.989 512 D CA 1.328 55.342 54.000 0.024 0.000 0.827 512 D CB -0.296 40.701 40.800 0.328 0.000 0.966 512 D HN 0.641 nan 8.370 nan 0.000 0.456 513 I N 0.795 121.332 120.570 -0.056 0.000 2.208 513 I HA -0.297 3.875 4.170 0.003 0.000 0.245 513 I C 2.159 178.206 176.117 -0.118 0.000 1.097 513 I CA 1.319 62.604 61.300 -0.025 0.000 1.363 513 I CB 0.080 38.003 38.000 -0.129 0.000 1.051 513 I HN -0.112 nan 8.210 nan 0.000 0.413 514 A N 0.675 123.368 122.820 -0.212 0.000 1.873 514 A HA -0.219 4.103 4.320 0.003 0.000 0.215 514 A C 2.296 179.779 177.584 -0.168 0.000 1.186 514 A CA 1.691 53.655 52.037 -0.123 0.000 0.616 514 A CB -0.486 18.439 19.000 -0.125 0.000 0.823 514 A HN 0.422 nan 8.150 nan 0.000 0.442 515 K N -1.829 118.369 120.400 -0.336 0.000 2.148 515 K HA -0.166 4.156 4.320 0.003 0.000 0.204 515 K C 1.820 178.106 176.600 -0.523 0.000 1.050 515 K CA 1.292 57.305 56.287 -0.457 0.000 0.942 515 K CB -0.214 31.858 32.500 -0.713 0.000 0.724 515 K HN 0.713 nan 8.250 nan 0.000 0.446 516 W N 1.777 122.486 121.300 -0.985 0.000 2.379 516 W HA -0.065 4.597 4.660 0.003 0.000 0.307 516 W C 2.132 178.538 176.519 -0.188 0.000 1.200 516 W CA 1.439 58.352 57.345 -0.720 0.000 1.297 516 W CB -0.787 28.289 29.460 -0.639 0.000 1.140 516 W HN 0.046 nan 8.180 nan 0.000 0.507 517 A N 0.396 123.136 122.820 -0.133 0.000 1.902 517 A HA -0.224 4.098 4.320 0.003 0.000 0.217 517 A C 2.134 179.689 177.584 -0.049 0.000 1.181 517 A CA 2.265 54.200 52.037 -0.170 0.000 0.623 517 A CB -0.924 18.019 19.000 -0.094 0.000 0.818 517 A HN 0.350 nan 8.150 nan 0.000 0.443 518 M N 0.509 120.082 119.600 -0.044 0.000 2.279 518 M HA -0.130 4.351 4.480 0.003 0.000 0.264 518 M C 2.312 178.593 176.300 -0.033 0.000 1.062 518 M CA 1.597 56.876 55.300 -0.034 0.000 1.099 518 M CB -0.385 32.190 32.600 -0.042 0.000 1.394 518 M HN 0.653 nan 8.290 nan 0.000 0.426 519 S N -0.204 115.491 115.700 -0.008 0.000 2.474 519 S HA -0.067 4.405 4.470 0.003 0.000 0.235 519 S C 1.048 175.480 174.600 -0.279 0.000 0.997 519 S CA 0.652 58.809 58.200 -0.072 0.000 0.949 519 S CB -0.535 62.689 63.200 0.040 0.000 0.766 519 S HN 0.430 nan 8.310 nan 0.000 0.517 520 F N 1.893 121.744 119.950 -0.164 0.000 2.750 520 F HA 0.495 5.024 4.527 0.003 0.000 0.297 520 F C 1.723 177.418 175.800 -0.176 0.000 1.138 520 F CA -0.190 57.671 58.000 -0.232 0.000 1.346 520 F CB 0.351 39.144 39.000 -0.345 0.000 0.965 520 F HN 0.347 nan 8.300 nan 0.000 0.514 521 G N 0.201 108.972 108.800 -0.049 0.000 2.179 521 G HA2 -0.209 3.753 3.960 0.003 0.000 0.260 521 G HA3 -0.209 3.753 3.960 0.003 0.000 0.260 521 G C 0.489 175.375 174.900 -0.024 0.000 0.977 521 G CA -0.049 45.029 45.100 -0.036 0.000 0.641 521 G HN 0.673 nan 8.290 nan 0.000 0.533 522 A N -0.048 122.755 122.820 -0.028 0.000 2.371 522 A HA 0.649 4.970 4.320 0.003 0.000 0.257 522 A C 0.383 177.952 177.584 -0.026 0.000 1.089 522 A CA 0.662 52.676 52.037 -0.038 0.000 0.794 522 A CB 0.563 19.522 19.000 -0.068 0.000 1.029 522 A HN 0.672 nan 8.150 nan 0.000 0.488 523 E N 1.154 121.339 120.200 -0.024 0.000 2.191 523 E HA 0.564 4.916 4.350 0.003 0.000 0.274 523 E C -1.524 175.066 176.600 -0.016 0.000 0.948 523 E CA -0.556 55.835 56.400 -0.015 0.000 0.802 523 E CB 1.443 31.136 29.700 -0.012 0.000 1.137 523 E HN 0.372 nan 8.360 nan 0.000 0.397 524 V N 4.862 124.779 119.914 0.005 0.000 2.448 524 V HA 0.368 4.490 4.120 0.003 0.000 0.295 524 V C -0.105 175.997 176.094 0.013 0.000 1.025 524 V CA -0.684 61.634 62.300 0.031 0.000 0.859 524 V CB 1.348 33.239 31.823 0.113 0.000 0.988 524 V HN 0.583 nan 8.190 nan 0.000 0.431 525 V N 3.644 123.548 119.914 -0.016 0.000 3.046 525 V HA 0.612 4.734 4.120 0.003 0.000 0.316 525 V C 0.203 176.275 176.094 -0.036 0.000 1.104 525 V CA -0.714 61.566 62.300 -0.034 0.000 1.006 525 V CB 2.185 33.967 31.823 -0.068 0.000 1.058 525 V HN 0.640 nan 8.190 nan 0.000 0.440 526 L N 0.823 122.023 121.223 -0.038 0.000 2.616 526 L HA 0.439 4.781 4.340 0.003 0.000 0.229 526 L C 0.140 176.963 176.870 -0.079 0.000 1.110 526 L CA 0.288 55.108 54.840 -0.033 0.000 0.884 526 L CB -0.289 41.767 42.059 -0.003 0.000 1.115 526 L HN 1.036 nan 8.230 nan 0.000 0.481 527 D N -3.025 117.298 120.400 -0.129 0.000 2.838 527 D HA 0.176 4.818 4.640 0.003 0.000 0.334 527 D C -0.000 176.151 176.300 -0.248 0.000 1.315 527 D CA -0.646 53.256 54.000 -0.163 0.000 0.917 527 D CB 0.109 40.910 40.800 0.001 0.000 1.435 527 D HN -0.230 nan 8.370 nan 0.000 0.517 528 F N 0.132 120.084 119.950 0.004 0.000 2.776 528 F HA 0.118 4.647 4.527 0.003 0.000 0.300 528 F C 2.501 178.299 175.800 -0.003 0.000 1.116 528 F CA 0.446 58.444 58.000 -0.003 0.000 1.375 528 F CB -0.021 38.975 39.000 -0.006 0.000 1.109 528 F HN 0.403 nan 8.300 nan 0.000 0.585 529 S N -0.163 115.623 115.700 0.142 0.000 2.399 529 S HA -0.203 4.268 4.470 0.003 0.000 0.235 529 S C 0.871 175.513 174.600 0.069 0.000 1.063 529 S CA 1.402 59.654 58.200 0.087 0.000 1.070 529 S CB -1.038 62.193 63.200 0.052 0.000 0.904 529 S HN 0.033 nan 8.310 nan 0.000 0.456 530 V N 4.404 124.350 119.914 0.054 0.000 2.289 530 V HA 0.375 4.497 4.120 0.003 0.000 0.272 530 V C -2.453 173.669 176.094 0.046 0.000 1.026 530 V CA -2.170 60.153 62.300 0.039 0.000 0.807 530 V CB 0.901 32.734 31.823 0.016 0.000 1.044 530 V HN 0.312 nan 8.190 nan 0.000 0.443 531 P HA 0.016 nan 4.420 nan 0.000 0.259 531 P C -2.402 174.926 177.300 0.045 0.000 1.155 531 P CA -0.199 62.975 63.100 0.123 0.000 0.759 531 P CB 0.027 31.794 31.700 0.112 0.000 0.753 532 P HA 0.067 nan 4.420 nan 0.000 0.278 532 P C 1.028 178.316 177.300 -0.020 0.000 1.258 532 P CA -0.196 62.882 63.100 -0.037 0.000 0.811 532 P CB 0.646 32.272 31.700 -0.123 0.000 1.063 533 T N -2.454 112.102 114.554 0.003 0.000 2.937 533 T HA 0.008 4.359 4.350 0.003 0.000 0.260 533 T C 0.363 174.940 174.700 -0.205 0.000 1.051 533 T CA 1.017 63.097 62.100 -0.032 0.000 1.141 533 T CB -0.635 68.308 68.868 0.124 0.000 0.879 533 T HN 0.497 nan 8.240 nan 0.000 0.459 534 H N -0.360 118.591 119.070 -0.197 0.000 2.821 534 H HA 0.731 5.288 4.556 0.003 0.000 0.373 534 H C -1.500 173.676 175.328 -0.253 0.000 1.165 534 H CA -1.267 54.614 56.048 -0.278 0.000 1.154 534 H CB 1.699 31.205 29.762 -0.426 0.000 1.765 534 H HN 0.127 nan 8.280 nan 0.000 0.549 535 L N 3.071 124.232 121.223 -0.103 0.000 2.342 535 L HA 0.411 4.753 4.340 0.003 0.000 0.276 535 L C -1.378 175.427 176.870 -0.109 0.000 0.997 535 L CA -0.534 54.240 54.840 -0.108 0.000 0.838 535 L CB 0.614 42.667 42.059 -0.010 0.000 1.224 535 L HN 0.528 nan 8.230 nan 0.000 0.416 536 I N 5.365 125.828 120.570 -0.178 0.000 2.281 536 I HA 0.428 4.600 4.170 0.003 0.000 0.293 536 I C 0.565 176.707 176.117 0.042 0.000 1.085 536 I CA -0.217 61.033 61.300 -0.083 0.000 1.257 536 I CB 0.272 38.155 38.000 -0.195 0.000 1.430 536 I HN 0.699 nan 8.210 nan 0.000 0.489 537 A N 4.928 127.781 122.820 0.055 0.000 2.312 537 A HA 0.724 5.046 4.320 0.003 0.000 0.326 537 A C 0.843 178.475 177.584 0.080 0.000 1.172 537 A CA -0.536 51.550 52.037 0.081 0.000 0.821 537 A CB 1.143 20.188 19.000 0.075 0.000 1.166 537 A HN 0.771 nan 8.150 nan 0.000 0.493 538 A N 1.545 124.421 122.820 0.093 0.000 2.223 538 A HA 0.305 4.626 4.320 0.003 0.000 0.222 538 A C 1.068 178.682 177.584 0.050 0.000 1.317 538 A CA 0.860 52.945 52.037 0.079 0.000 0.985 538 A CB -1.136 17.914 19.000 0.084 0.000 0.858 538 A HN 1.274 nan 8.150 nan 0.000 0.496 539 K N -1.390 119.014 120.400 0.008 0.000 3.230 539 K HA -0.142 4.180 4.320 0.003 0.000 0.285 539 K C -0.587 176.015 176.600 0.002 0.000 1.196 539 K CA 0.836 57.081 56.287 -0.070 0.000 0.838 539 K CB -1.239 31.239 32.500 -0.038 0.000 1.262 539 K HN 0.414 nan 8.250 nan 0.000 0.492 540 I N 0.708 121.340 120.570 0.105 0.000 2.693 540 I HA 0.305 4.477 4.170 0.003 0.000 0.303 540 I C 0.327 176.674 176.117 0.384 0.000 1.025 540 I CA -0.685 60.742 61.300 0.211 0.000 1.086 540 I CB 1.579 39.661 38.000 0.137 0.000 1.268 540 I HN 0.032 nan 8.210 nan 0.000 0.440 541 R N 3.288 123.992 120.500 0.339 0.000 2.230 541 R HA 0.441 4.783 4.340 0.003 0.000 0.337 541 R C -0.285 176.056 176.300 0.069 0.000 1.063 541 R CA -0.125 56.055 56.100 0.133 0.000 0.935 541 R CB -0.020 30.146 30.300 -0.223 0.000 1.121 541 R HN 0.905 nan 8.270 nan 0.000 0.486 542 T N -0.954 113.659 114.554 0.098 0.000 2.807 542 T HA 0.360 4.712 4.350 0.003 0.000 0.277 542 T C 0.648 175.381 174.700 0.056 0.000 1.006 542 T CA -0.770 61.373 62.100 0.073 0.000 1.006 542 T CB 1.115 70.042 68.868 0.099 0.000 1.274 542 T HN 0.318 nan 8.240 nan 0.000 0.569 543 E N 0.321 120.556 120.200 0.057 0.000 2.150 543 E HA -0.044 4.307 4.350 0.003 0.000 0.193 543 E C 1.928 178.576 176.600 0.081 0.000 0.985 543 E CA 1.007 57.434 56.400 0.045 0.000 0.814 543 E CB -0.156 29.570 29.700 0.043 0.000 0.752 543 E HN 0.607 nan 8.360 nan 0.000 0.466 544 K N 0.378 120.871 120.400 0.155 0.000 2.057 544 K HA -0.080 4.241 4.320 0.003 0.000 0.207 544 K C 2.241 178.988 176.600 0.245 0.000 1.049 544 K CA 1.096 57.557 56.287 0.290 0.000 0.931 544 K CB -0.128 32.531 32.500 0.264 0.000 0.714 544 K HN -0.035 nan 8.250 nan 0.000 0.440 545 V N 1.943 121.958 119.914 0.169 0.000 2.261 545 V HA -0.287 3.834 4.120 0.003 0.000 0.246 545 V C 2.425 178.565 176.094 0.078 0.000 1.047 545 V CA 1.837 64.229 62.300 0.154 0.000 1.015 545 V CB -0.457 31.491 31.823 0.207 0.000 0.642 545 V HN 0.355 nan 8.190 nan 0.000 0.446 546 K N 0.506 120.920 120.400 0.024 0.000 2.009 546 K HA -0.314 4.008 4.320 0.003 0.000 0.210 546 K C 2.264 178.818 176.600 -0.076 0.000 1.049 546 K CA 2.292 58.557 56.287 -0.036 0.000 0.929 546 K CB -0.230 32.240 32.500 -0.050 0.000 0.714 546 K HN 0.293 nan 8.250 nan 0.000 0.440 547 K N 0.625 120.955 120.400 -0.117 0.000 2.063 547 K HA -0.129 4.193 4.320 0.003 0.000 0.208 547 K C 1.741 178.110 176.600 -0.384 0.000 1.048 547 K CA 1.745 57.847 56.287 -0.309 0.000 0.928 547 K CB -0.523 31.686 32.500 -0.484 0.000 0.713 547 K HN 0.294 nan 8.250 nan 0.000 0.442 548 A N 0.009 122.720 122.820 -0.182 0.000 1.902 548 A HA -0.082 4.240 4.320 0.003 0.000 0.217 548 A C 2.319 179.878 177.584 -0.041 0.000 1.181 548 A CA 1.823 53.850 52.037 -0.016 0.000 0.623 548 A CB -0.718 18.405 19.000 0.205 0.000 0.818 548 A HN 0.134 nan 8.150 nan 0.000 0.443 549 V N 0.967 120.862 119.914 -0.031 0.000 2.270 549 V HA -0.237 3.885 4.120 0.003 0.000 0.245 549 V C 2.989 179.048 176.094 -0.058 0.000 1.043 549 V CA 2.324 64.605 62.300 -0.031 0.000 1.014 549 V CB -1.169 30.646 31.823 -0.013 0.000 0.645 549 V HN 0.808 nan 8.190 nan 0.000 0.447 550 S N -0.357 115.293 115.700 -0.083 0.000 2.402 550 S HA -0.182 4.290 4.470 0.003 0.000 0.233 550 S C 1.361 175.905 174.600 -0.094 0.000 1.030 550 S CA 1.358 59.505 58.200 -0.088 0.000 1.003 550 S CB -0.450 62.686 63.200 -0.106 0.000 0.813 550 S HN 0.488 nan 8.310 nan 0.000 0.477 551 M N 0.965 120.493 119.600 -0.120 0.000 1.981 551 M HA 0.489 4.970 4.480 0.003 0.000 0.168 551 M C 0.927 177.189 176.300 -0.064 0.000 1.029 551 M CA 0.504 55.742 55.300 -0.105 0.000 1.327 551 M CB -0.236 32.283 32.600 -0.135 0.000 0.947 551 M HN 0.431 nan 8.290 nan 0.000 0.663 552 G N -0.708 108.064 108.800 -0.048 0.000 2.720 552 G HA2 0.319 4.281 3.960 0.003 0.000 0.295 552 G HA3 0.319 4.281 3.960 0.003 0.000 0.295 552 G C -0.985 173.892 174.900 -0.038 0.000 1.437 552 G CA -0.565 44.510 45.100 -0.041 0.000 0.886 552 G HN 0.894 nan 8.290 nan 0.000 0.509 553 N N 0.061 118.730 118.700 -0.052 0.000 2.771 553 N HA -0.149 4.593 4.740 0.003 0.000 0.249 553 N C 0.267 175.725 175.510 -0.086 0.000 1.069 553 N CA 0.683 53.691 53.050 -0.069 0.000 0.688 553 N CB -0.517 37.940 38.487 -0.050 0.000 0.928 553 N HN 0.504 nan 8.380 nan 0.000 0.551 554 I N 0.021 120.530 120.570 -0.102 0.000 4.624 554 I HA 0.063 4.235 4.170 0.003 0.000 0.327 554 I C -0.072 175.905 176.117 -0.234 0.000 1.295 554 I CA -0.140 61.091 61.300 -0.115 0.000 1.267 554 I CB 0.283 38.282 38.000 -0.001 0.000 1.249 554 I HN 0.106 nan 8.210 nan 0.000 0.440 555 K N 1.785 122.041 120.400 -0.240 0.000 5.934 555 K HA -0.118 4.204 4.320 0.003 0.000 0.500 555 K C -0.835 175.617 176.600 -0.246 0.000 1.231 555 K CA 0.086 56.186 56.287 -0.312 0.000 1.388 555 K CB -1.195 30.945 32.500 -0.600 0.000 1.841 555 K HN 0.025 nan 8.250 nan 0.000 0.357 556 V N 3.540 123.374 119.914 -0.133 0.000 2.385 556 V HA 0.498 4.620 4.120 0.003 0.000 0.269 556 V C 0.589 176.632 176.094 -0.086 0.000 1.043 556 V CA -0.371 61.885 62.300 -0.073 0.000 0.906 556 V CB 0.931 32.758 31.823 0.006 0.000 0.995 556 V HN 0.470 nan 8.190 nan 0.000 0.467 557 V N 2.442 122.301 119.914 -0.092 0.000 3.102 557 V HA 0.685 4.807 4.120 0.003 0.000 0.312 557 V C -0.308 175.808 176.094 0.036 0.000 1.135 557 V CA -1.413 60.862 62.300 -0.042 0.000 1.022 557 V CB 1.916 33.651 31.823 -0.146 0.000 1.056 557 V HN 0.719 nan 8.190 nan 0.000 0.436 558 K N 0.924 121.392 120.400 0.114 0.000 2.180 558 K HA 0.316 4.638 4.320 0.003 0.000 0.251 558 K C 0.706 177.396 176.600 0.151 0.000 1.014 558 K CA -0.310 56.052 56.287 0.125 0.000 0.913 558 K CB 0.672 33.274 32.500 0.170 0.000 1.008 558 K HN 0.659 nan 8.250 nan 0.000 0.490 559 L N 2.084 123.386 121.223 0.131 0.000 2.191 559 L HA -0.195 4.147 4.340 0.003 0.000 0.212 559 L C 1.460 178.375 176.870 0.075 0.000 1.103 559 L CA 1.765 56.683 54.840 0.130 0.000 0.769 559 L CB -0.574 41.564 42.059 0.131 0.000 0.908 559 L HN 0.571 nan 8.230 nan 0.000 0.438 560 N N -0.737 118.024 118.700 0.102 0.000 2.094 560 N HA -0.294 4.448 4.740 0.003 0.000 0.191 560 N C 1.561 176.930 175.510 -0.235 0.000 1.023 560 N CA 1.870 54.961 53.050 0.068 0.000 0.857 560 N CB -0.689 37.976 38.487 0.297 0.000 1.013 560 N HN 0.657 nan 8.380 nan 0.000 0.426 561 W N 1.947 122.886 121.300 -0.602 0.000 2.318 561 W HA -0.189 4.473 4.660 0.003 0.000 0.313 561 W C 2.210 178.371 176.519 -0.597 0.000 1.221 561 W CA 1.086 57.787 57.345 -1.074 0.000 1.266 561 W CB -0.641 28.422 29.460 -0.662 0.000 1.150 561 W HN 0.062 nan 8.180 nan 0.000 0.496 562 L N 1.221 122.169 121.223 -0.459 0.000 1.988 562 L HA -0.131 4.211 4.340 0.003 0.000 0.207 562 L C 2.863 179.275 176.870 -0.763 0.000 1.071 562 L CA 3.387 57.792 54.840 -0.724 0.000 0.744 562 L CB -1.605 40.303 42.059 -0.251 0.000 0.893 562 L HN 0.238 nan 8.230 nan 0.000 0.433 563 T N -3.306 110.952 114.554 -0.493 0.000 2.720 563 T HA -0.225 4.127 4.350 0.003 0.000 0.268 563 T C 1.730 176.207 174.700 -0.372 0.000 1.037 563 T CA 1.683 63.505 62.100 -0.463 0.000 1.144 563 T CB -0.674 68.167 68.868 -0.044 0.000 0.864 563 T HN 0.499 nan 8.240 nan 0.000 0.444 564 E N 0.956 120.960 120.200 -0.326 0.000 2.072 564 E HA -0.050 4.301 4.350 0.003 0.000 0.191 564 E C 2.668 179.056 176.600 -0.353 0.000 0.985 564 E CA 1.197 57.458 56.400 -0.232 0.000 0.801 564 E CB -0.145 29.471 29.700 -0.141 0.000 0.750 564 E HN 0.504 nan 8.360 nan 0.000 0.452 565 S N 0.914 116.229 115.700 -0.640 0.000 2.368 565 S HA -0.111 4.361 4.470 0.003 0.000 0.225 565 S C 2.003 176.223 174.600 -0.633 0.000 1.030 565 S CA 0.789 58.583 58.200 -0.676 0.000 0.999 565 S CB -0.139 62.396 63.200 -1.108 0.000 0.844 565 S HN 0.181 nan 8.310 nan 0.000 0.459 566 L N 0.958 121.676 121.223 -0.842 0.000 2.093 566 L HA -0.066 4.276 4.340 0.003 0.000 0.208 566 L C 2.485 179.019 176.870 -0.561 0.000 1.085 566 L CA 0.918 55.097 54.840 -1.102 0.000 0.755 566 L CB -0.549 40.496 42.059 -1.689 0.000 0.904 566 L HN 0.247 nan 8.230 nan 0.000 0.435 567 S N -0.758 114.845 115.700 -0.163 0.000 2.402 567 S HA -0.178 4.294 4.470 0.003 0.000 0.229 567 S C 1.661 176.384 174.600 0.205 0.000 1.021 567 S CA 1.071 59.379 58.200 0.181 0.000 0.974 567 S CB -0.115 63.197 63.200 0.188 0.000 0.800 567 S HN 0.462 nan 8.310 nan 0.000 0.484 568 Q N -0.903 118.941 119.800 0.073 0.000 2.246 568 Q HA 0.093 4.434 4.340 0.003 0.000 0.202 568 Q C -0.666 175.483 176.000 0.247 0.000 0.883 568 Q CA -0.380 55.501 55.803 0.131 0.000 0.952 568 Q CB 0.080 28.842 28.738 0.040 0.000 1.078 568 Q HN 0.491 nan 8.270 nan 0.000 0.493 569 W N 1.292 122.517 121.300 -0.124 0.000 6.105 569 W HA -0.297 4.365 4.660 0.003 0.000 0.377 569 W C 0.084 176.587 176.519 -0.027 0.000 1.366 569 W CA 1.055 58.384 57.345 -0.026 0.000 1.011 569 W CB -1.360 28.185 29.460 0.141 0.000 2.481 569 W HN 0.010 nan 8.180 nan 0.000 1.597 570 K N 0.100 120.527 120.400 0.045 0.000 2.565 570 K HA 0.340 4.662 4.320 0.003 0.000 0.251 570 K C -0.134 176.404 176.600 -0.102 0.000 0.956 570 K CA -1.064 55.234 56.287 0.018 0.000 0.809 570 K CB 1.204 33.739 32.500 0.058 0.000 1.267 570 K HN -0.022 nan 8.250 nan 0.000 0.438 571 R N 5.688 126.145 120.500 -0.073 0.000 2.399 571 R HA 0.147 4.489 4.340 0.003 0.000 0.324 571 R C -0.394 175.913 176.300 0.012 0.000 1.030 571 R CA -0.079 55.963 56.100 -0.096 0.000 0.984 571 R CB 0.084 30.407 30.300 0.039 0.000 0.961 571 R HN 0.512 nan 8.270 nan 0.000 0.433 572 L N 6.424 127.606 121.223 -0.068 0.000 2.466 572 L HA 0.339 4.681 4.340 0.003 0.000 0.257 572 L C -1.848 175.266 176.870 0.406 0.000 1.189 572 L CA -2.344 52.570 54.840 0.123 0.000 0.813 572 L CB 0.739 42.824 42.059 0.044 0.000 1.118 572 L HN 0.490 nan 8.230 nan 0.000 0.471 573 P HA 0.062 nan 4.420 nan 0.000 0.270 573 P C -0.341 177.217 177.300 0.430 0.000 1.242 573 P CA -0.015 63.279 63.100 0.323 0.000 0.768 573 P CB 0.649 32.476 31.700 0.212 0.000 0.820 574 E N 0.970 121.320 120.200 0.248 0.000 2.267 574 E HA -0.153 4.199 4.350 0.003 0.000 0.197 574 E C 1.635 178.318 176.600 0.138 0.000 0.998 574 E CA 1.338 57.764 56.400 0.044 0.000 0.830 574 E CB -0.482 29.054 29.700 -0.273 0.000 0.751 574 E HN 0.367 nan 8.360 nan 0.000 0.491 575 S N 1.086 116.851 115.700 0.109 0.000 2.420 575 S HA -0.150 4.322 4.470 0.003 0.000 0.237 575 S C 0.807 175.427 174.600 0.033 0.000 1.023 575 S CA 1.259 59.491 58.200 0.054 0.000 0.991 575 S CB -0.161 63.063 63.200 0.040 0.000 0.792 575 S HN 0.316 nan 8.310 nan 0.000 0.488 576 D N -0.309 120.122 120.400 0.052 0.000 2.325 576 D HA 0.111 4.753 4.640 0.003 0.000 0.225 576 D C -0.461 175.508 176.300 -0.552 0.000 1.096 576 D CA 0.316 54.169 54.000 -0.245 0.000 0.844 576 D CB 0.123 40.703 40.800 -0.365 0.000 0.925 576 D HN 0.498 nan 8.370 nan 0.000 0.513 577 Y N 0.005 120.341 120.300 0.060 0.000 2.734 577 Y HA 0.230 4.782 4.550 0.003 0.000 0.251 577 Y C -0.030 175.869 175.900 -0.002 0.000 1.049 577 Y CA -0.763 57.373 58.100 0.060 0.000 1.103 577 Y CB 0.121 38.679 38.460 0.163 0.000 1.201 577 Y HN -0.226 nan 8.280 nan 0.000 0.618 578 L N 0.390 121.648 121.223 0.057 0.000 2.464 578 L HA 0.205 4.547 4.340 0.003 0.000 0.264 578 L C 0.994 177.836 176.870 -0.045 0.000 1.199 578 L CA 0.578 55.419 54.840 0.001 0.000 0.818 578 L CB 0.522 42.573 42.059 -0.012 0.000 1.102 578 L HN 0.294 nan 8.230 nan 0.000 0.473 579 L N -0.049 121.108 121.223 -0.110 0.000 2.670 579 L HA 0.227 4.569 4.340 0.003 0.000 0.177 579 L C -0.370 176.296 176.870 -0.341 0.000 1.181 579 L CA -0.020 54.640 54.840 -0.300 0.000 0.856 579 L CB 0.070 41.852 42.059 -0.462 0.000 1.205 579 L HN 0.362 nan 8.230 nan 0.000 0.506 580 Y N 0.000 120.308 120.300 0.013 0.000 2.660 580 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 580 Y CA 0.000 58.103 58.100 0.006 0.000 1.940 580 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 580 Y HN 0.000 nan 8.280 nan 0.000 0.758