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 3jqo_1_G DATA FIRST_RESID 171 DATA SEQUENCE ETSEGSSALA KNLTPARLKA SRAGVXANPS LTVPKGKXIP cGTGTELDTT DATA SEQUENCE VPGQVScRVS QDVYSADGLV RLIDKGSWVD GQITGGIKDG QARVFVLWER DATA SEQUENCE IRNDQDGTIV NIDSAGTNSL GSAGIPGQVD AHXWERLRGA IXISLFSDTX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXQLASEALR SYXSIPPTLY DQQGDAVSIF DATA SEQUENCE VARDLDFSGV YTLADN 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 171 E HA 0.000 nan 4.350 nan 0.000 0.291 171 E C 0.000 176.600 176.600 0.000 0.000 1.382 171 E CA 0.000 56.400 56.400 0.000 0.000 0.976 171 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 172 T N -1.245 113.309 114.554 0.000 0.000 2.928 172 T HA 0.577 4.927 4.350 -0.000 0.000 0.284 172 T C 0.309 175.009 174.700 0.000 0.000 1.008 172 T CA -0.100 62.001 62.100 0.000 0.000 1.057 172 T CB 1.523 70.391 68.868 0.000 0.000 1.018 172 T HN 0.436 nan 8.240 nan 0.000 0.493 173 S N 1.936 117.636 115.700 0.000 0.000 2.593 173 S HA -0.011 4.459 4.470 -0.000 0.000 0.300 173 S C 1.243 175.843 174.600 0.000 0.000 1.267 173 S CA 0.085 58.285 58.200 0.000 0.000 1.065 173 S CB -0.180 63.020 63.200 0.000 0.000 0.807 173 S HN 0.851 nan 8.310 nan 0.000 0.499 174 E N 3.732 123.932 120.200 0.000 0.000 2.051 174 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 174 E C 2.199 178.799 176.600 0.000 0.000 0.991 174 E CA 1.212 57.612 56.400 0.000 0.000 0.799 174 E CB -0.654 29.046 29.700 -0.000 0.000 0.748 174 E HN 0.938 nan 8.360 nan 0.000 0.449 175 G N 0.469 109.269 108.800 0.000 0.000 2.440 175 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 175 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 175 G C 1.656 176.557 174.900 0.000 0.000 1.154 175 G CA 1.063 46.163 45.100 0.000 0.000 0.767 175 G HN 0.257 nan 8.290 nan 0.000 0.552 176 S N 0.039 115.739 115.700 0.000 0.000 2.382 176 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 176 S C 2.694 177.295 174.600 0.000 0.000 1.027 176 S CA 1.780 59.980 58.200 0.000 0.000 0.991 176 S CB -0.303 62.897 63.200 0.000 0.000 0.823 176 S HN 0.330 nan 8.310 nan 0.000 0.469 177 S N 1.254 116.954 115.700 0.000 0.000 2.368 177 S HA 0.072 4.542 4.470 -0.000 0.000 0.224 177 S C 2.235 176.836 174.600 0.000 0.000 1.029 177 S CA 0.936 59.136 58.200 0.000 0.000 0.988 177 S CB -0.628 62.572 63.200 0.000 0.000 0.838 177 S HN 0.680 nan 8.310 nan 0.000 0.462 178 A N 1.416 124.237 122.820 0.000 0.000 1.908 178 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 178 A C 2.119 179.703 177.584 0.000 0.000 1.181 178 A CA 1.536 53.573 52.037 0.000 0.000 0.627 178 A CB -0.689 18.311 19.000 0.000 0.000 0.818 178 A HN 0.434 nan 8.150 nan 0.000 0.445 179 L N -0.653 120.570 121.223 0.000 0.000 2.156 179 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 179 L C 2.563 179.433 176.870 0.001 0.000 1.095 179 L CA 1.946 56.787 54.840 0.001 0.000 0.770 179 L CB -0.695 41.364 42.059 0.001 0.000 0.914 179 L HN 0.311 nan 8.230 nan 0.000 0.439 180 A N -0.552 122.268 122.820 0.001 0.000 1.930 180 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 180 A C 2.444 180.028 177.584 0.001 0.000 1.175 180 A CA 1.761 53.799 52.037 0.001 0.000 0.627 180 A CB -0.551 18.449 19.000 0.001 0.000 0.815 180 A HN 0.473 nan 8.150 nan 0.000 0.443 181 K N -0.022 120.379 120.400 0.001 0.000 2.057 181 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 181 K C 1.551 178.152 176.600 0.001 0.000 1.049 181 K CA 1.743 58.030 56.287 0.001 0.000 0.931 181 K CB -0.291 32.209 32.500 0.000 0.000 0.714 181 K HN 0.631 nan 8.250 nan 0.000 0.440 182 N N 0.218 118.918 118.700 0.001 0.000 2.520 182 N HA -0.075 4.664 4.740 -0.000 0.000 0.185 182 N C 0.973 176.483 175.510 0.001 0.000 1.068 182 N CA 0.364 53.414 53.050 0.001 0.000 0.911 182 N CB 0.111 38.598 38.487 0.001 0.000 0.961 182 N HN 0.155 nan 8.380 nan 0.000 0.446 183 L N -0.139 121.085 121.223 0.001 0.000 2.607 183 L HA 0.115 4.455 4.340 -0.000 0.000 0.228 183 L C -0.051 176.819 176.870 0.001 0.000 1.123 183 L CA 0.294 55.135 54.840 0.001 0.000 0.890 183 L CB 0.250 42.309 42.059 0.001 0.000 1.103 183 L HN -0.035 nan 8.230 nan 0.000 0.468 184 T N 2.109 116.664 114.554 0.001 0.000 2.929 184 T HA 0.340 4.690 4.350 -0.000 0.000 0.331 184 T C -2.078 172.623 174.700 0.001 0.000 1.120 184 T CA -1.054 61.047 62.100 0.001 0.000 0.973 184 T CB 0.852 69.721 68.868 0.001 0.000 1.036 184 T HN -0.019 nan 8.240 nan 0.000 0.502 185 P HA 0.465 nan 4.420 nan 0.000 0.276 185 P C -0.713 176.588 177.300 0.002 0.000 1.244 185 P CA -0.738 62.363 63.100 0.002 0.000 0.801 185 P CB 0.605 32.307 31.700 0.002 0.000 1.006 186 A N 2.944 125.765 122.820 0.002 0.000 2.410 186 A HA 0.162 4.482 4.320 -0.000 0.000 0.292 186 A C 0.584 178.170 177.584 0.003 0.000 1.232 186 A CA -0.463 51.576 52.037 0.002 0.000 0.893 186 A CB -0.423 18.579 19.000 0.002 0.000 1.131 186 A HN 0.302 nan 8.150 nan 0.000 0.530 187 R N 2.755 123.257 120.500 0.003 0.000 2.421 187 R HA 0.124 4.464 4.340 -0.000 0.000 0.305 187 R C -0.320 175.982 176.300 0.004 0.000 1.039 187 R CA 0.109 56.211 56.100 0.003 0.000 1.003 187 R CB 0.206 30.508 30.300 0.003 0.000 0.959 187 R HN 0.672 nan 8.270 nan 0.000 0.427 188 L N 3.670 124.895 121.223 0.004 0.000 2.397 188 L HA 0.185 4.525 4.340 -0.000 0.000 0.271 188 L C 0.913 177.786 176.870 0.006 0.000 1.148 188 L CA -0.023 54.820 54.840 0.005 0.000 0.825 188 L CB 0.352 42.414 42.059 0.006 0.000 1.117 188 L HN 0.290 nan 8.230 nan 0.000 0.456 189 K N 2.156 122.560 120.400 0.006 0.000 2.298 189 K HA 0.393 4.713 4.320 -0.000 0.000 0.280 189 K C 0.164 176.768 176.600 0.007 0.000 1.032 189 K CA -0.511 55.780 56.287 0.006 0.000 0.958 189 K CB 1.193 33.697 32.500 0.007 0.000 0.978 189 K HN 0.709 nan 8.250 nan 0.000 0.472 190 A N 1.984 124.808 122.820 0.007 0.000 2.521 190 A HA 0.057 4.377 4.320 -0.000 0.000 0.237 190 A C 0.136 177.725 177.584 0.008 0.000 1.087 190 A CA 0.229 52.271 52.037 0.007 0.000 0.777 190 A CB 0.399 19.404 19.000 0.007 0.000 1.035 190 A HN 0.580 nan 8.150 nan 0.000 0.510 191 S N -0.214 115.491 115.700 0.009 0.000 2.536 191 S HA 0.576 5.046 4.470 -0.000 0.000 0.287 191 S C -0.528 174.078 174.600 0.010 0.000 1.101 191 S CA -0.759 57.448 58.200 0.011 0.000 0.950 191 S CB 0.860 64.067 63.200 0.012 0.000 1.056 191 S HN 0.675 nan 8.310 nan 0.000 0.481 192 R N 2.328 122.834 120.500 0.011 0.000 2.265 192 R HA 0.601 4.941 4.340 -0.000 0.000 0.319 192 R C 0.234 176.541 176.300 0.012 0.000 1.006 192 R CA -0.410 55.696 56.100 0.010 0.000 0.880 192 R CB 1.375 31.681 30.300 0.010 0.000 1.077 192 R HN 0.758 nan 8.270 nan 0.000 0.454 193 A N 2.132 124.959 122.820 0.011 0.000 2.466 193 A HA 0.525 4.845 4.320 -0.000 0.000 0.238 193 A C 0.389 177.980 177.584 0.012 0.000 1.074 193 A CA 0.348 52.392 52.037 0.012 0.000 0.774 193 A CB 0.579 19.586 19.000 0.011 0.000 1.015 193 A HN 0.830 nan 8.150 nan 0.000 0.498 194 G N -1.531 107.277 108.800 0.013 0.000 2.975 194 G HA2 0.660 4.620 3.960 -0.000 0.000 0.291 194 G HA3 0.660 4.620 3.960 -0.000 0.000 0.291 194 G C -0.679 174.230 174.900 0.014 0.000 1.334 194 G CA 0.236 45.344 45.100 0.013 0.000 0.843 194 G HN 1.889 nan 8.290 nan 0.000 0.548 198 N N 0.999 119.723 118.700 0.039 0.000 2.723 198 N HA 0.255 4.995 4.740 -0.000 0.000 0.290 198 N C -2.391 173.150 175.510 0.052 0.000 1.882 198 N CA -0.834 52.244 53.050 0.047 0.000 0.851 198 N CB 1.764 40.286 38.487 0.059 0.000 1.234 198 N HN 0.301 nan 8.380 nan 0.000 0.491 199 P HA -0.065 nan 4.420 nan 0.000 0.219 199 P C 0.939 178.263 177.300 0.039 0.000 1.146 199 P CA 1.098 64.221 63.100 0.037 0.000 0.808 199 P CB 0.459 32.174 31.700 0.025 0.000 0.779 200 S N -0.698 115.025 115.700 0.038 0.000 2.527 200 S HA 0.143 4.613 4.470 -0.000 0.000 0.222 200 S C 1.416 176.041 174.600 0.042 0.000 0.985 200 S CA 0.402 58.622 58.200 0.033 0.000 0.921 200 S CB -0.315 62.901 63.200 0.027 0.000 0.772 200 S HN 0.177 nan 8.310 nan 0.000 0.529 201 L N 1.277 122.544 121.223 0.074 0.000 3.168 201 L HA 0.315 4.654 4.340 -0.000 0.000 0.277 201 L C -0.472 176.515 176.870 0.196 0.000 1.245 201 L CA -0.019 54.897 54.840 0.125 0.000 1.035 201 L CB 0.716 42.863 42.059 0.148 0.000 1.399 201 L HN 0.025 nan 8.230 nan 0.000 0.580 202 T N -0.045 114.597 114.554 0.147 0.000 2.886 202 T HA 0.423 4.773 4.350 -0.000 0.000 0.292 202 T C -0.245 174.539 174.700 0.141 0.000 1.012 202 T CA -0.348 61.862 62.100 0.183 0.000 0.982 202 T CB 2.994 71.930 68.868 0.113 0.000 1.018 202 T HN -0.283 nan 8.240 nan 0.000 0.451 203 V N 6.563 126.598 119.914 0.202 0.000 2.348 203 V HA 0.363 4.483 4.120 -0.000 0.000 0.270 203 V C -1.934 174.207 176.094 0.079 0.000 1.037 203 V CA -1.723 60.644 62.300 0.111 0.000 0.872 203 V CB 0.833 32.737 31.823 0.135 0.000 1.002 203 V HN 0.673 nan 8.190 nan 0.000 0.464 204 P HA 0.279 nan 4.420 nan 0.000 0.282 204 P C -0.568 176.721 177.300 -0.019 0.000 1.259 204 P CA -0.899 62.212 63.100 0.019 0.000 0.826 204 P CB 0.900 32.607 31.700 0.011 0.000 1.064 205 K N 0.648 121.049 120.400 0.001 0.000 2.548 205 K HA 0.070 4.390 4.320 -0.000 0.000 0.277 205 K C 1.261 177.774 176.600 -0.145 0.000 1.001 205 K CA 1.624 57.903 56.287 -0.013 0.000 1.102 205 K CB -0.846 31.701 32.500 0.078 0.000 0.848 205 K HN 0.921 nan 8.250 nan 0.000 0.487 206 G N 2.117 110.632 108.800 -0.475 0.000 2.232 206 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.226 206 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.226 206 G C 0.192 174.683 174.900 -0.682 0.000 0.996 206 G CA -0.117 44.507 45.100 -0.793 0.000 0.626 206 G HN 0.522 nan 8.290 nan 0.000 0.509 210 P HA 0.255 nan 4.420 nan 0.000 0.275 210 P C -0.786 176.420 177.300 -0.157 0.000 1.227 210 P CA -0.093 62.941 63.100 -0.110 0.000 0.781 210 P CB 1.958 33.609 31.700 -0.081 0.000 0.906 211 c N 2.238 120.739 118.600 -0.165 0.000 3.086 211 c HA 0.753 5.323 4.570 -0.000 0.000 0.311 211 c C 0.080 174.076 174.090 -0.157 0.000 1.260 211 c CA -0.224 55.971 56.329 -0.223 0.000 1.426 211 c CB 1.860 44.157 42.510 -0.356 0.000 1.826 211 c HN 0.735 nan 8.230 nan 0.000 0.474 212 G N 2.180 110.882 108.800 -0.162 0.000 2.487 212 G HA2 0.571 4.531 3.960 -0.000 0.000 0.314 212 G HA3 0.571 4.531 3.960 -0.000 0.000 0.314 212 G C -0.123 174.741 174.900 -0.060 0.000 1.267 212 G CA -0.051 44.990 45.100 -0.098 0.000 0.937 212 G HN 1.008 nan 8.290 nan 0.000 0.481 213 T N 0.545 115.110 114.554 0.020 0.000 2.928 213 T HA 0.382 4.732 4.350 -0.000 0.000 0.305 213 T C 1.516 176.294 174.700 0.130 0.000 1.035 213 T CA 0.258 62.427 62.100 0.115 0.000 1.145 213 T CB 1.806 70.754 68.868 0.134 0.000 0.963 213 T HN 0.509 nan 8.240 nan 0.000 0.545 214 G N 2.400 111.349 108.800 0.248 0.000 2.518 214 G HA2 0.138 4.098 3.960 -0.000 0.000 0.213 214 G HA3 0.138 4.098 3.960 -0.000 0.000 0.213 214 G C 0.762 175.785 174.900 0.205 0.000 1.226 214 G CA 0.309 45.594 45.100 0.308 0.000 0.822 214 G HN 1.081 nan 8.290 nan 0.000 0.546 215 T N 0.150 114.820 114.554 0.193 0.000 2.888 215 T HA 0.310 4.660 4.350 -0.000 0.000 0.301 215 T C 0.246 174.997 174.700 0.086 0.000 1.001 215 T CA -0.425 61.746 62.100 0.119 0.000 1.147 215 T CB 1.788 70.713 68.868 0.096 0.000 0.931 215 T HN 0.402 nan 8.240 nan 0.000 0.541 216 E N 1.584 121.824 120.200 0.068 0.000 2.461 216 E HA 0.155 4.505 4.350 -0.000 0.000 0.263 216 E C -0.596 176.014 176.600 0.018 0.000 1.143 216 E CA -0.371 56.050 56.400 0.035 0.000 0.994 216 E CB 0.361 30.122 29.700 0.102 0.000 0.973 216 E HN 0.700 nan 8.360 nan 0.000 0.457 217 L N 2.370 123.567 121.223 -0.043 0.000 2.401 217 L HA 0.535 4.875 4.340 -0.000 0.000 0.266 217 L C -1.663 175.226 176.870 0.031 0.000 0.991 217 L CA -0.694 54.132 54.840 -0.024 0.000 0.818 217 L CB 2.049 44.070 42.059 -0.063 0.000 1.321 217 L HN 0.526 nan 8.230 nan 0.000 0.413 218 D N 2.158 122.598 120.400 0.068 0.000 2.764 218 D HA 0.139 4.779 4.640 -0.000 0.000 0.227 218 D C 0.353 176.698 176.300 0.074 0.000 1.347 218 D CA -0.015 54.059 54.000 0.123 0.000 0.953 218 D CB 2.126 43.018 40.800 0.154 0.000 1.476 218 D HN 0.705 nan 8.370 nan 0.000 0.585 219 T N 0.074 114.671 114.554 0.072 0.000 3.194 219 T HA -0.005 4.345 4.350 -0.000 0.000 0.251 219 T C 1.480 176.206 174.700 0.044 0.000 1.132 219 T CA 0.612 62.740 62.100 0.046 0.000 1.028 219 T CB -0.175 68.719 68.868 0.044 0.000 0.976 219 T HN 0.269 nan 8.240 nan 0.000 0.535 220 T N 1.847 116.434 114.554 0.055 0.000 2.699 220 T HA -0.004 4.346 4.350 -0.000 0.000 0.268 220 T C 0.710 175.415 174.700 0.010 0.000 1.036 220 T CA 0.913 63.031 62.100 0.031 0.000 1.147 220 T CB -0.187 68.701 68.868 0.032 0.000 0.862 220 T HN 0.354 nan 8.240 nan 0.000 0.446 221 V N 2.923 122.845 119.914 0.013 0.000 2.487 221 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 221 V C -2.410 173.685 176.094 0.003 0.000 1.028 221 V CA -2.291 60.011 62.300 0.003 0.000 0.860 221 V CB 1.643 33.468 31.823 0.004 0.000 0.991 221 V HN 0.131 nan 8.190 nan 0.000 0.427 222 P HA 0.434 nan 4.420 nan 0.000 0.266 222 P C 0.279 177.573 177.300 -0.010 0.000 1.195 222 P CA 0.514 63.611 63.100 -0.006 0.000 0.768 222 P CB 0.774 32.471 31.700 -0.005 0.000 0.838 223 G N 1.398 110.186 108.800 -0.019 0.000 2.604 223 G HA2 0.405 4.365 3.960 -0.000 0.000 0.242 223 G HA3 0.405 4.365 3.960 -0.000 0.000 0.242 223 G C -1.651 173.222 174.900 -0.044 0.000 1.208 223 G CA -0.467 44.618 45.100 -0.023 0.000 0.912 223 G HN 0.437 nan 8.290 nan 0.000 0.502 224 Q N -1.084 118.691 119.800 -0.042 0.000 2.351 224 Q HA 0.722 5.062 4.340 -0.000 0.000 0.273 224 Q C -0.470 175.493 176.000 -0.060 0.000 1.077 224 Q CA -0.709 55.060 55.803 -0.057 0.000 0.843 224 Q CB 2.792 31.513 28.738 -0.028 0.000 1.367 224 Q HN 0.741 nan 8.270 nan 0.000 0.449 225 V N -1.454 118.407 119.914 -0.088 0.000 3.078 225 V HA 0.932 5.052 4.120 -0.000 0.000 0.311 225 V C -0.793 175.395 176.094 0.157 0.000 1.138 225 V CA -1.013 61.269 62.300 -0.029 0.000 1.007 225 V CB 1.824 33.511 31.823 -0.227 0.000 1.045 225 V HN 0.841 nan 8.190 nan 0.000 0.432 226 S N 0.500 116.396 115.700 0.326 0.000 2.568 226 S HA 0.940 5.410 4.470 -0.000 0.000 0.293 226 S C -0.390 174.562 174.600 0.586 0.000 1.089 226 S CA -0.241 58.274 58.200 0.524 0.000 0.945 226 S CB 1.612 65.035 63.200 0.371 0.000 1.077 226 S HN 2.253 nan 8.310 nan 0.000 0.485 227 c N 0.566 119.418 118.600 0.420 0.000 3.291 227 c HA 0.908 5.478 4.570 -0.000 0.000 0.316 227 c C -0.820 173.186 174.090 -0.140 0.000 1.391 227 c CA -0.955 55.417 56.329 0.072 0.000 1.394 227 c CB 0.925 43.301 42.510 -0.223 0.000 1.744 227 c HN 1.279 nan 8.230 nan 0.000 0.461 228 R N 0.991 121.235 120.500 -0.427 0.000 2.480 228 R HA 0.674 5.014 4.340 -0.000 0.000 0.306 228 R C -1.076 174.965 176.300 -0.432 0.000 0.958 228 R CA -0.396 55.292 56.100 -0.687 0.000 0.861 228 R CB 1.625 31.221 30.300 -1.174 0.000 1.171 228 R HN 0.816 nan 8.270 nan 0.000 0.445 229 V N 3.821 123.521 119.914 -0.358 0.000 2.557 229 V HA -0.078 4.042 4.120 -0.000 0.000 0.301 229 V C 1.132 177.084 176.094 -0.236 0.000 1.026 229 V CA 0.763 62.904 62.300 -0.264 0.000 1.137 229 V CB 1.343 33.041 31.823 -0.208 0.000 0.917 229 V HN 0.966 nan 8.190 nan 0.000 0.484 230 S N 2.332 117.917 115.700 -0.192 0.000 2.478 230 S HA 0.081 4.551 4.470 -0.000 0.000 0.222 230 S C 0.468 174.997 174.600 -0.119 0.000 1.008 230 S CA 0.478 58.586 58.200 -0.153 0.000 0.928 230 S CB 0.053 63.177 63.200 -0.128 0.000 0.781 230 S HN 0.839 nan 8.310 nan 0.000 0.518 231 Q N 0.646 120.378 119.800 -0.113 0.000 2.575 231 Q HA 0.286 4.626 4.340 -0.000 0.000 0.290 231 Q C -2.158 173.785 176.000 -0.095 0.000 0.963 231 Q CA -0.712 55.041 55.803 -0.083 0.000 0.783 231 Q CB 1.001 29.706 28.738 -0.054 0.000 1.467 231 Q HN 0.011 nan 8.270 nan 0.000 0.402 232 D N 0.486 120.837 120.400 -0.081 0.000 2.372 232 D HA 0.324 4.964 4.640 -0.000 0.000 0.243 232 D C -0.531 175.689 176.300 -0.133 0.000 1.121 232 D CA 0.189 54.089 54.000 -0.167 0.000 0.898 232 D CB 1.054 41.712 40.800 -0.235 0.000 1.202 232 D HN 0.264 nan 8.370 nan 0.000 0.428 233 V N 2.579 122.347 119.914 -0.242 0.000 2.487 233 V HA 0.231 4.351 4.120 -0.000 0.000 0.298 233 V C -0.538 175.383 176.094 -0.288 0.000 1.028 233 V CA -0.787 61.427 62.300 -0.144 0.000 0.860 233 V CB 0.793 32.547 31.823 -0.114 0.000 0.991 233 V HN 0.396 nan 8.190 nan 0.000 0.427 234 Y N 1.694 121.915 120.300 -0.130 0.000 2.408 234 Y HA 0.473 5.023 4.550 -0.000 0.000 0.324 234 Y C 1.401 177.229 175.900 -0.120 0.000 1.302 234 Y CA -0.149 57.870 58.100 -0.136 0.000 1.384 234 Y CB 1.220 39.615 38.460 -0.108 0.000 1.367 234 Y HN 0.751 nan 8.280 nan 0.000 0.525 235 S N 0.187 115.921 115.700 0.056 0.000 2.617 235 S HA 0.217 4.686 4.470 -0.000 0.000 0.255 235 S C 1.340 175.960 174.600 0.034 0.000 1.318 235 S CA -0.317 57.892 58.200 0.015 0.000 0.978 235 S CB 0.500 63.708 63.200 0.013 0.000 0.961 235 S HN 0.850 nan 8.310 nan 0.000 0.582 236 A N 0.814 123.651 122.820 0.028 0.000 1.986 236 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 236 A C 1.510 179.100 177.584 0.011 0.000 1.171 236 A CA 1.911 53.959 52.037 0.019 0.000 0.640 236 A CB -1.179 17.835 19.000 0.024 0.000 0.811 236 A HN 0.949 nan 8.150 nan 0.000 0.451 237 D N -3.394 117.013 120.400 0.013 0.000 2.369 237 D HA 0.339 4.979 4.640 -0.000 0.000 0.211 237 D C 1.124 177.414 176.300 -0.016 0.000 1.077 237 D CA 0.781 54.780 54.000 -0.001 0.000 0.842 237 D CB -0.422 40.378 40.800 0.000 0.000 0.947 237 D HN 0.742 nan 8.370 nan 0.000 0.509 238 G N 0.473 109.272 108.800 -0.001 0.000 2.159 238 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 238 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 238 G C 0.833 175.694 174.900 -0.065 0.000 0.977 238 G CA 0.563 45.636 45.100 -0.045 0.000 0.652 238 G HN 0.414 nan 8.290 nan 0.000 0.531 239 L N -0.727 120.508 121.223 0.019 0.000 2.298 239 L HA 0.313 4.653 4.340 -0.000 0.000 0.209 239 L C 0.846 177.788 176.870 0.121 0.000 1.084 239 L CA 0.487 55.340 54.840 0.021 0.000 0.816 239 L CB 0.227 42.288 42.059 0.002 0.000 0.967 239 L HN 0.131 nan 8.230 nan 0.000 0.460 240 V N 0.345 120.354 119.914 0.157 0.000 2.495 240 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 240 V C 0.099 176.161 176.094 -0.054 0.000 1.031 240 V CA -0.795 61.540 62.300 0.059 0.000 0.871 240 V CB 2.007 33.803 31.823 -0.044 0.000 0.988 240 V HN 0.150 nan 8.190 nan 0.000 0.432 241 R N 3.065 123.360 120.500 -0.342 0.000 2.370 241 R HA 0.389 4.729 4.340 -0.000 0.000 0.309 241 R C 0.067 175.981 176.300 -0.644 0.000 1.059 241 R CA 0.100 55.695 56.100 -0.842 0.000 0.981 241 R CB 0.396 30.253 30.300 -0.739 0.000 0.972 241 R HN 0.770 nan 8.270 nan 0.000 0.437 242 L N 4.441 125.274 121.223 -0.650 0.000 2.641 242 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 242 L C 0.318 176.781 176.870 -0.679 0.000 1.049 242 L CA 0.039 54.419 54.840 -0.766 0.000 0.866 242 L CB 0.387 41.904 42.059 -0.903 0.000 1.264 242 L HN 0.553 nan 8.230 nan 0.000 0.483 243 I N 1.076 121.365 120.570 -0.469 0.000 2.307 243 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 243 I C -0.960 175.017 176.117 -0.234 0.000 1.021 243 I CA -0.426 60.730 61.300 -0.240 0.000 1.224 243 I CB 1.145 39.071 38.000 -0.123 0.000 1.376 243 I HN -0.011 nan 8.210 nan 0.000 0.470 244 D N 6.620 126.916 120.400 -0.173 0.000 2.256 244 D HA 0.108 4.747 4.640 -0.000 0.000 0.250 244 D C 0.153 176.363 176.300 -0.149 0.000 1.093 244 D CA -0.419 53.475 54.000 -0.178 0.000 0.882 244 D CB 1.121 41.845 40.800 -0.128 0.000 1.185 244 D HN 0.312 nan 8.370 nan 0.000 0.437 245 K N 0.856 121.162 120.400 -0.157 0.000 2.530 245 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 245 K C 0.986 177.497 176.600 -0.148 0.000 1.004 245 K CA 1.019 57.218 56.287 -0.147 0.000 1.071 245 K CB 0.003 32.430 32.500 -0.122 0.000 0.876 245 K HN 0.654 nan 8.250 nan 0.000 0.487 246 G N 2.137 110.819 108.800 -0.197 0.000 2.213 246 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 246 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 246 G C -0.109 174.628 174.900 -0.271 0.000 0.992 246 G CA 0.088 45.049 45.100 -0.233 0.000 0.632 246 G HN 0.645 nan 8.290 nan 0.000 0.511 247 S N -0.103 115.483 115.700 -0.191 0.000 2.579 247 S HA 0.449 4.919 4.470 -0.000 0.000 0.275 247 S C -0.100 174.398 174.600 -0.171 0.000 1.345 247 S CA 0.064 58.204 58.200 -0.100 0.000 1.031 247 S CB 0.664 63.845 63.200 -0.033 0.000 0.892 247 S HN 0.336 nan 8.310 nan 0.000 0.529 248 W N 1.046 122.338 121.300 -0.013 0.000 2.438 248 W HA 0.548 5.208 4.660 -0.000 0.000 0.324 248 W C -0.821 175.693 176.519 -0.008 0.000 1.119 248 W CA -0.588 56.751 57.345 -0.011 0.000 1.221 248 W CB 1.018 30.486 29.460 0.013 0.000 1.253 248 W HN 0.289 nan 8.180 nan 0.000 0.555 249 V N 3.508 123.592 119.914 0.283 0.000 2.540 249 V HA 0.299 4.419 4.120 -0.000 0.000 0.302 249 V C -0.277 176.051 176.094 0.391 0.000 1.035 249 V CA -1.030 61.390 62.300 0.200 0.000 0.873 249 V CB 1.513 33.270 31.823 -0.110 0.000 0.992 249 V HN 0.544 nan 8.190 nan 0.000 0.428 250 D N 2.855 123.471 120.400 0.360 0.000 2.256 250 D HA 0.703 5.343 4.640 -0.000 0.000 0.246 250 D C -0.129 176.381 176.300 0.349 0.000 1.042 250 D CA -0.298 53.903 54.000 0.335 0.000 0.841 250 D CB 2.896 43.796 40.800 0.167 0.000 1.223 250 D HN 0.708 nan 8.370 nan 0.000 0.470 251 G N 0.864 109.770 108.800 0.177 0.000 2.866 251 G HA2 0.554 4.514 3.960 -0.000 0.000 0.289 251 G HA3 0.554 4.514 3.960 -0.000 0.000 0.289 251 G C -1.549 173.210 174.900 -0.235 0.000 1.396 251 G CA -0.881 44.137 45.100 -0.137 0.000 0.848 251 G HN 0.673 nan 8.290 nan 0.000 0.515 252 Q N -1.093 118.523 119.800 -0.306 0.000 2.389 252 Q HA 0.695 5.035 4.340 -0.000 0.000 0.277 252 Q C -1.544 174.313 176.000 -0.238 0.000 1.082 252 Q CA -0.949 54.731 55.803 -0.205 0.000 0.810 252 Q CB 2.692 31.374 28.738 -0.094 0.000 1.374 252 Q HN 0.459 nan 8.270 nan 0.000 0.422 253 I N 1.992 122.468 120.570 -0.158 0.000 2.420 253 I HA 0.253 4.423 4.170 -0.000 0.000 0.282 253 I C 0.390 176.488 176.117 -0.030 0.000 1.019 253 I CA -0.642 60.596 61.300 -0.104 0.000 1.130 253 I CB 1.873 39.808 38.000 -0.109 0.000 1.262 253 I HN 0.952 nan 8.210 nan 0.000 0.454 254 T N 0.347 114.911 114.554 0.017 0.000 3.044 254 T HA 0.373 4.723 4.350 -0.000 0.000 0.260 254 T C 0.585 175.296 174.700 0.020 0.000 1.019 254 T CA -0.156 61.953 62.100 0.016 0.000 0.921 254 T CB 0.562 69.443 68.868 0.021 0.000 1.053 254 T HN 0.615 nan 8.240 nan 0.000 0.533 255 G N -0.615 108.205 108.800 0.033 0.000 2.818 255 G HA2 0.702 4.661 3.960 -0.000 0.000 0.286 255 G HA3 0.702 4.661 3.960 -0.000 0.000 0.286 255 G C -0.272 174.644 174.900 0.026 0.000 1.364 255 G CA -0.421 44.692 45.100 0.021 0.000 0.938 255 G HN 0.409 nan 8.290 nan 0.000 0.490 256 G N -1.307 107.505 108.800 0.020 0.000 2.990 256 G HA2 0.667 4.627 3.960 -0.000 0.000 0.208 256 G HA3 0.667 4.627 3.960 -0.000 0.000 0.208 256 G C -0.202 174.716 174.900 0.031 0.000 1.334 256 G CA -0.478 44.638 45.100 0.026 0.000 1.024 256 G HN 1.141 nan 8.290 nan 0.000 0.574 257 I N -2.873 117.716 120.570 0.033 0.000 2.863 257 I HA 0.825 4.995 4.170 -0.000 0.000 0.311 257 I C -0.681 175.450 176.117 0.023 0.000 1.026 257 I CA -1.101 60.218 61.300 0.032 0.000 1.077 257 I CB 2.274 40.297 38.000 0.039 0.000 1.262 257 I HN 0.196 nan 8.210 nan 0.000 0.461 258 K N 1.390 121.801 120.400 0.020 0.000 2.221 258 K HA 0.340 4.660 4.320 -0.000 0.000 0.243 258 K C -1.063 175.548 176.600 0.019 0.000 0.968 258 K CA -0.726 55.569 56.287 0.013 0.000 0.846 258 K CB 1.060 33.566 32.500 0.010 0.000 1.141 258 K HN 0.542 nan 8.250 nan 0.000 0.434 259 D N 0.556 120.966 120.400 0.017 0.000 2.506 259 D HA 0.069 4.709 4.640 -0.000 0.000 0.234 259 D C 1.030 177.350 176.300 0.032 0.000 1.143 259 D CA 1.730 55.747 54.000 0.029 0.000 0.871 259 D CB 0.797 41.624 40.800 0.044 0.000 1.190 259 D HN 0.766 nan 8.370 nan 0.000 0.459 260 G N 1.898 110.718 108.800 0.034 0.000 2.157 260 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.248 260 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.248 260 G C 0.103 175.019 174.900 0.027 0.000 0.979 260 G CA -0.033 45.086 45.100 0.031 0.000 0.650 260 G HN 0.532 nan 8.290 nan 0.000 0.529 261 Q N -1.101 118.716 119.800 0.028 0.000 2.375 261 Q HA 0.728 5.068 4.340 -0.000 0.000 0.271 261 Q C 0.236 176.255 176.000 0.031 0.000 1.074 261 Q CA -0.211 55.609 55.803 0.029 0.000 0.808 261 Q CB 2.188 30.944 28.738 0.030 0.000 1.327 261 Q HN 0.712 nan 8.270 nan 0.000 0.441 262 A N 2.283 125.122 122.820 0.032 0.000 2.624 262 A HA 0.305 4.625 4.320 -0.000 0.000 0.287 262 A C -0.194 177.409 177.584 0.032 0.000 1.087 262 A CA -0.214 51.843 52.037 0.033 0.000 0.964 262 A CB 0.252 19.270 19.000 0.030 0.000 1.231 262 A HN 0.713 nan 8.150 nan 0.000 0.551 263 R N -2.088 118.433 120.500 0.035 0.000 2.680 263 R HA 0.786 5.125 4.340 -0.000 0.000 0.269 263 R C -1.952 174.375 176.300 0.044 0.000 1.026 263 R CA -0.651 55.470 56.100 0.035 0.000 0.889 263 R CB 1.679 32.000 30.300 0.035 0.000 1.241 263 R HN 0.181 nan 8.270 nan 0.000 0.463 264 V N 2.667 122.605 119.914 0.040 0.000 2.789 264 V HA 0.514 4.634 4.120 -0.000 0.000 0.311 264 V C -0.970 175.166 176.094 0.069 0.000 1.073 264 V CA -1.000 61.336 62.300 0.059 0.000 0.921 264 V CB 1.763 33.607 31.823 0.035 0.000 1.009 264 V HN 0.707 nan 8.190 nan 0.000 0.426 265 F N 6.369 126.300 119.950 -0.032 0.000 2.563 265 F HA 0.497 5.024 4.527 0.000 0.000 0.363 265 F C -0.206 175.542 175.800 -0.086 0.000 1.123 265 F CA 0.594 58.568 58.000 -0.044 0.000 1.307 265 F CB 0.768 39.744 39.000 -0.041 0.000 1.115 265 F HN 0.304 nan 8.300 nan 0.000 0.592 266 V N 7.610 126.949 119.914 -0.958 0.000 2.569 266 V HA 0.265 4.385 4.120 -0.000 0.000 0.301 266 V C -1.147 174.308 176.094 -1.065 0.000 1.044 266 V CA -0.913 60.893 62.300 -0.822 0.000 0.874 266 V CB 1.484 32.922 31.823 -0.641 0.000 1.002 266 V HN 0.686 nan 8.190 nan 0.000 0.424 267 L N 5.300 126.079 121.223 -0.740 0.000 2.262 267 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 267 L C -0.989 175.676 176.870 -0.342 0.000 1.035 267 L CA -0.349 54.238 54.840 -0.422 0.000 0.820 267 L CB 0.552 42.564 42.059 -0.079 0.000 1.204 267 L HN 0.654 nan 8.230 nan 0.000 0.424 268 W N 5.072 126.324 121.300 -0.080 0.000 2.335 268 W HA 0.322 4.982 4.660 -0.000 0.000 0.306 268 W C 1.151 177.675 176.519 0.009 0.000 1.216 268 W CA -0.261 57.071 57.345 -0.022 0.000 1.237 268 W CB 1.253 30.706 29.460 -0.012 0.000 1.243 268 W HN 0.681 nan 8.180 nan 0.000 0.493 269 E N 2.273 122.635 120.200 0.271 0.000 2.083 269 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 269 E C 0.396 177.087 176.600 0.151 0.000 0.950 269 E CA 0.287 56.784 56.400 0.162 0.000 0.849 269 E CB 0.318 30.081 29.700 0.105 0.000 0.827 269 E HN 0.357 nan 8.360 nan 0.000 0.465 270 R N 0.700 121.296 120.500 0.160 0.000 2.621 270 R HA 0.408 4.748 4.340 -0.000 0.000 0.292 270 R C -1.229 175.150 176.300 0.131 0.000 0.969 270 R CA -0.512 55.658 56.100 0.116 0.000 0.887 270 R CB 1.193 31.543 30.300 0.084 0.000 1.180 270 R HN 0.083 nan 8.270 nan 0.000 0.450 271 I N 3.929 124.560 120.570 0.102 0.000 2.353 271 I HA 0.370 4.540 4.170 -0.000 0.000 0.293 271 I C 0.140 176.324 176.117 0.112 0.000 0.992 271 I CA -0.563 60.799 61.300 0.103 0.000 1.268 271 I CB 1.471 39.529 38.000 0.097 0.000 1.387 271 I HN 0.450 nan 8.210 nan 0.000 0.478 272 R N 5.660 126.243 120.500 0.138 0.000 2.409 272 R HA 0.253 4.593 4.340 -0.000 0.000 0.313 272 R C -0.784 175.603 176.300 0.146 0.000 0.953 272 R CA -0.655 55.526 56.100 0.134 0.000 0.849 272 R CB 1.140 31.523 30.300 0.138 0.000 1.171 272 R HN 0.624 nan 8.270 nan 0.000 0.458 273 N N 3.199 121.973 118.700 0.123 0.000 2.422 273 N HA -0.030 4.709 4.740 -0.000 0.000 0.264 273 N C -0.189 175.387 175.510 0.111 0.000 1.063 273 N CA -0.104 53.012 53.050 0.109 0.000 0.959 273 N CB 1.455 40.013 38.487 0.118 0.000 1.087 273 N HN 0.678 nan 8.380 nan 0.000 0.483 274 D N 2.497 122.971 120.400 0.122 0.000 2.340 274 D HA -0.064 4.576 4.640 -0.000 0.000 0.220 274 D C 0.857 177.209 176.300 0.086 0.000 1.039 274 D CA 0.834 54.910 54.000 0.126 0.000 0.866 274 D CB 0.100 41.018 40.800 0.197 0.000 0.913 274 D HN 0.573 nan 8.370 nan 0.000 0.523 275 Q N -0.634 119.207 119.800 0.069 0.000 2.212 275 Q HA -0.010 4.330 4.340 -0.000 0.000 0.199 275 Q C 0.832 176.866 176.000 0.056 0.000 0.950 275 Q CA 1.093 56.927 55.803 0.053 0.000 0.863 275 Q CB 0.367 29.127 28.738 0.037 0.000 0.944 275 Q HN 0.195 nan 8.270 nan 0.000 0.465 276 D N -1.968 118.474 120.400 0.070 0.000 2.457 276 D HA 0.102 4.742 4.640 -0.000 0.000 0.254 276 D C 0.894 177.233 176.300 0.064 0.000 1.097 276 D CA 0.977 55.026 54.000 0.082 0.000 0.870 276 D CB 0.857 41.733 40.800 0.126 0.000 1.253 276 D HN 0.242 nan 8.370 nan 0.000 0.500 277 G N 0.584 109.422 108.800 0.063 0.000 2.184 277 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.264 277 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.264 277 G C 0.490 175.412 174.900 0.037 0.000 0.975 277 G CA 0.771 45.899 45.100 0.045 0.000 0.642 277 G HN 0.345 nan 8.290 nan 0.000 0.536 278 T N 1.621 116.209 114.554 0.056 0.000 2.888 278 T HA 0.492 4.842 4.350 -0.000 0.000 0.301 278 T C 0.682 175.421 174.700 0.064 0.000 1.001 278 T CA 0.918 63.043 62.100 0.041 0.000 1.147 278 T CB 0.857 69.790 68.868 0.109 0.000 0.931 278 T HN 0.967 nan 8.240 nan 0.000 0.541 279 I N 0.254 120.830 120.570 0.010 0.000 2.582 279 I HA 0.869 5.039 4.170 -0.000 0.000 0.292 279 I C -0.913 175.170 176.117 -0.057 0.000 1.066 279 I CA -1.339 59.966 61.300 0.009 0.000 1.053 279 I CB 2.102 40.104 38.000 0.003 0.000 1.241 279 I HN 0.369 nan 8.210 nan 0.000 0.421 280 V N 4.535 124.424 119.914 -0.042 0.000 2.733 280 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 280 V C -1.113 174.961 176.094 -0.032 0.000 1.084 280 V CA -0.433 61.800 62.300 -0.113 0.000 0.905 280 V CB 2.235 33.890 31.823 -0.279 0.000 1.010 280 V HN 0.815 nan 8.190 nan 0.000 0.424 281 N N 6.148 124.829 118.700 -0.032 0.000 2.402 281 N HA 0.250 4.990 4.740 -0.000 0.000 0.259 281 N C 1.110 176.634 175.510 0.023 0.000 1.167 281 N CA 0.110 53.167 53.050 0.012 0.000 0.949 281 N CB 1.141 39.634 38.487 0.010 0.000 1.212 281 N HN 0.851 nan 8.380 nan 0.000 0.493 282 I N -1.722 118.884 120.570 0.060 0.000 2.876 282 I HA 0.030 4.200 4.170 -0.000 0.000 0.264 282 I C -0.498 175.680 176.117 0.102 0.000 1.204 282 I CA 0.138 61.485 61.300 0.078 0.000 1.485 282 I CB -0.093 37.964 38.000 0.095 0.000 1.103 282 I HN 0.042 nan 8.210 nan 0.000 0.446 283 D N 2.965 123.432 120.400 0.111 0.000 2.829 283 D HA -0.156 4.484 4.640 -0.000 0.000 0.219 283 D C -0.219 176.168 176.300 0.144 0.000 1.239 283 D CA 0.866 54.936 54.000 0.118 0.000 0.685 283 D CB -0.724 40.130 40.800 0.089 0.000 0.950 283 D HN 0.477 nan 8.370 nan 0.000 0.398 284 S N -0.722 115.085 115.700 0.178 0.000 2.634 284 S HA 0.825 5.295 4.470 -0.000 0.000 0.296 284 S C -0.141 174.575 174.600 0.193 0.000 1.104 284 S CA -0.476 57.845 58.200 0.202 0.000 0.920 284 S CB 2.224 65.552 63.200 0.213 0.000 1.111 284 S HN 0.393 nan 8.310 nan 0.000 0.493 285 A N 1.034 123.955 122.820 0.168 0.000 2.301 285 A HA 0.717 5.037 4.320 -0.000 0.000 0.298 285 A C 0.597 178.273 177.584 0.152 0.000 1.185 285 A CA -0.377 51.665 52.037 0.007 0.000 0.830 285 A CB -0.012 19.013 19.000 0.041 0.000 1.112 285 A HN 0.893 nan 8.150 nan 0.000 0.508 286 G N 0.957 109.829 108.800 0.121 0.000 2.544 286 G HA2 0.492 4.452 3.960 -0.000 0.000 0.242 286 G HA3 0.492 4.452 3.960 -0.000 0.000 0.242 286 G C 0.235 175.227 174.900 0.154 0.000 1.247 286 G CA 0.652 45.957 45.100 0.342 0.000 0.840 286 G HN 1.400 nan 8.290 nan 0.000 0.578 287 T N -1.268 113.391 114.554 0.174 0.000 2.841 287 T HA 0.422 4.772 4.350 -0.000 0.000 0.296 287 T C 0.073 174.830 174.700 0.094 0.000 1.166 287 T CA -1.057 61.112 62.100 0.115 0.000 1.007 287 T CB 1.333 70.280 68.868 0.132 0.000 1.253 287 T HN 0.393 nan 8.240 nan 0.000 0.511 288 N N 0.829 119.571 118.700 0.070 0.000 2.174 288 N HA 0.002 4.742 4.740 -0.000 0.000 0.229 288 N C 1.493 177.032 175.510 0.048 0.000 1.259 288 N CA 0.467 53.549 53.050 0.053 0.000 0.859 288 N CB 0.060 38.577 38.487 0.049 0.000 1.086 288 N HN 0.674 nan 8.380 nan 0.000 0.446 289 S N 0.249 115.967 115.700 0.030 0.000 2.440 289 S HA -0.056 4.414 4.470 -0.000 0.000 0.238 289 S C 1.570 176.187 174.600 0.028 0.000 1.010 289 S CA 0.768 58.980 58.200 0.020 0.000 0.972 289 S CB -0.018 63.187 63.200 0.009 0.000 0.774 289 S HN 0.424 nan 8.310 nan 0.000 0.501 290 L N -0.060 121.185 121.223 0.038 0.000 2.640 290 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 290 L C 1.565 178.475 176.870 0.067 0.000 1.123 290 L CA 0.351 55.217 54.840 0.042 0.000 0.900 290 L CB 0.223 42.303 42.059 0.034 0.000 1.146 290 L HN 0.490 nan 8.230 nan 0.000 0.484 291 G N -0.163 108.689 108.800 0.085 0.000 2.179 291 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.220 291 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.220 291 G C 0.383 175.352 174.900 0.115 0.000 0.990 291 G CA 0.259 45.443 45.100 0.139 0.000 0.646 291 G HN 0.414 nan 8.290 nan 0.000 0.517 292 S N 0.178 115.921 115.700 0.071 0.000 2.632 292 S HA 0.773 5.243 4.470 -0.000 0.000 0.267 292 S C 0.667 175.292 174.600 0.043 0.000 1.276 292 S CA 0.556 58.782 58.200 0.044 0.000 0.998 292 S CB 1.831 65.052 63.200 0.036 0.000 0.953 292 S HN 1.909 nan 8.310 nan 0.000 0.547 293 A N 1.364 124.201 122.820 0.028 0.000 2.450 293 A HA 0.635 4.955 4.320 -0.000 0.000 0.255 293 A C 1.088 178.706 177.584 0.057 0.000 1.096 293 A CA 0.208 52.270 52.037 0.041 0.000 0.778 293 A CB -1.255 17.771 19.000 0.043 0.000 1.031 293 A HN 2.464 nan 8.150 nan 0.000 0.494 294 G N 0.857 109.685 108.800 0.048 0.000 2.712 294 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 294 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 294 G C -0.527 174.392 174.900 0.032 0.000 1.321 294 G CA -0.406 44.712 45.100 0.031 0.000 0.813 294 G HN 1.038 nan 8.290 nan 0.000 0.599 295 I N 2.666 123.246 120.570 0.016 0.000 2.325 295 I HA 0.246 4.415 4.170 -0.000 0.000 0.291 295 I C -1.774 174.354 176.117 0.019 0.000 1.019 295 I CA -1.901 59.417 61.300 0.030 0.000 1.302 295 I CB 1.645 39.662 38.000 0.028 0.000 1.401 295 I HN 0.203 nan 8.210 nan 0.000 0.485 296 P HA 0.208 nan 4.420 nan 0.000 0.272 296 P C -0.032 177.270 177.300 0.002 0.000 1.223 296 P CA -0.060 63.051 63.100 0.017 0.000 0.784 296 P CB 0.930 32.642 31.700 0.020 0.000 0.923 297 G N 0.652 109.457 108.800 0.009 0.000 2.782 297 G HA2 0.410 4.370 3.960 -0.000 0.000 0.304 297 G HA3 0.410 4.370 3.960 -0.000 0.000 0.304 297 G C -1.717 173.209 174.900 0.043 0.000 1.315 297 G CA -0.578 44.523 45.100 0.002 0.000 0.791 297 G HN 0.407 nan 8.290 nan 0.000 0.519 298 Q N -0.245 119.609 119.800 0.090 0.000 2.307 298 Q HA 0.556 4.896 4.340 -0.000 0.000 0.262 298 Q C -0.761 175.302 176.000 0.104 0.000 0.961 298 Q CA -0.618 55.257 55.803 0.119 0.000 0.882 298 Q CB 2.760 31.623 28.738 0.209 0.000 1.264 298 Q HN 0.252 nan 8.270 nan 0.000 0.446 299 V N 2.419 122.367 119.914 0.057 0.000 2.465 299 V HA 0.139 4.259 4.120 -0.000 0.000 0.279 299 V C -0.282 175.802 176.094 -0.016 0.000 1.045 299 V CA -0.361 61.957 62.300 0.030 0.000 0.938 299 V CB 1.504 33.339 31.823 0.021 0.000 0.986 299 V HN 0.693 nan 8.190 nan 0.000 0.467 300 D N 3.816 124.172 120.400 -0.074 0.000 2.414 300 D HA 0.480 5.120 4.640 -0.000 0.000 0.232 300 D C 0.558 176.655 176.300 -0.339 0.000 1.070 300 D CA -0.372 53.482 54.000 -0.242 0.000 0.839 300 D CB 1.985 42.570 40.800 -0.358 0.000 1.079 300 D HN 0.534 nan 8.370 nan 0.000 0.521 301 A N 3.763 126.458 122.820 -0.209 0.000 2.238 301 A HA 0.103 4.422 4.320 -0.000 0.000 0.208 301 A C 0.522 178.072 177.584 -0.056 0.000 1.177 301 A CA 0.523 52.507 52.037 -0.088 0.000 0.804 301 A CB -0.873 18.122 19.000 -0.007 0.000 0.823 301 A HN 0.891 nan 8.150 nan 0.000 0.482 305 E N 1.626 121.754 120.200 -0.121 0.000 2.171 305 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 305 E C 1.750 178.227 176.600 -0.205 0.000 0.997 305 E CA 1.970 58.213 56.400 -0.261 0.000 0.810 305 E CB -0.369 29.280 29.700 -0.086 0.000 0.738 305 E HN 0.201 nan 8.360 nan 0.000 0.467 306 R N -0.531 119.923 120.500 -0.076 0.000 2.276 306 R HA 0.041 4.381 4.340 -0.000 0.000 0.203 306 R C 0.919 177.251 176.300 0.053 0.000 1.017 306 R CA 0.427 56.502 56.100 -0.042 0.000 1.010 306 R CB 0.202 30.422 30.300 -0.134 0.000 0.900 306 R HN 0.084 nan 8.270 nan 0.000 0.469 307 L N -0.484 120.720 121.223 -0.032 0.000 2.717 307 L HA 0.131 4.471 4.340 -0.000 0.000 0.239 307 L C 2.019 178.756 176.870 -0.222 0.000 1.086 307 L CA 0.805 55.628 54.840 -0.028 0.000 0.897 307 L CB -0.094 42.017 42.059 0.086 0.000 1.214 307 L HN 0.031 nan 8.230 nan 0.000 0.508 308 R N -0.544 119.612 120.500 -0.575 0.000 2.152 308 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 308 R C 1.867 177.935 176.300 -0.387 0.000 1.117 308 R CA 1.505 57.090 56.100 -0.857 0.000 0.981 308 R CB -0.972 28.342 30.300 -1.643 0.000 0.870 308 R HN 0.224 nan 8.270 nan 0.000 0.451 309 G N 1.189 109.830 108.800 -0.264 0.000 2.524 309 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 309 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 309 G C 1.727 176.557 174.900 -0.117 0.000 1.239 309 G CA 1.074 46.088 45.100 -0.144 0.000 0.798 309 G HN 0.467 nan 8.290 nan 0.000 0.557 310 A N 0.604 123.366 122.820 -0.098 0.000 1.892 310 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 310 A C 1.661 179.178 177.584 -0.112 0.000 1.188 310 A CA 0.886 52.874 52.037 -0.082 0.000 0.631 310 A CB -0.521 18.447 19.000 -0.053 0.000 0.822 310 A HN 0.407 nan 8.150 nan 0.000 0.447 314 S N 2.458 117.994 115.700 -0.273 0.000 2.400 314 S HA -0.132 4.338 4.470 -0.000 0.000 0.232 314 S C 1.922 176.398 174.600 -0.207 0.000 1.025 314 S CA 1.178 59.277 58.200 -0.167 0.000 0.993 314 S CB -0.557 62.580 63.200 -0.105 0.000 0.808 314 S HN 0.410 nan 8.310 nan 0.000 0.478 315 L N -0.207 120.802 121.223 -0.356 0.000 2.079 315 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 315 L C 2.428 179.205 176.870 -0.155 0.000 1.081 315 L CA 1.721 56.400 54.840 -0.268 0.000 0.752 315 L CB -0.780 41.112 42.059 -0.278 0.000 0.896 315 L HN 0.351 nan 8.230 nan 0.000 0.433 316 F N 0.190 120.153 119.950 0.020 0.000 2.022 316 F HA -0.208 4.319 4.527 -0.000 0.000 0.293 316 F C 2.999 178.807 175.800 0.012 0.000 1.142 316 F CA 1.044 59.053 58.000 0.015 0.000 1.177 316 F CB -1.789 37.218 39.000 0.013 0.000 0.982 316 F HN 0.134 nan 8.300 nan 0.000 0.473 317 S N 0.353 116.147 115.700 0.157 0.000 2.414 317 S HA -0.331 4.139 4.470 -0.000 0.000 0.241 317 S C 1.688 176.320 174.600 0.053 0.000 1.079 317 S CA 2.157 60.407 58.200 0.084 0.000 1.087 317 S CB -1.023 62.201 63.200 0.040 0.000 0.927 317 S HN 0.404 nan 8.310 nan 0.000 0.456 318 D N 1.935 122.352 120.400 0.030 0.000 2.077 318 D HA 0.051 4.691 4.640 -0.000 0.000 0.196 318 D C 1.636 177.962 176.300 0.043 0.000 0.986 318 D CA 1.745 55.759 54.000 0.023 0.000 0.829 318 D CB -1.149 39.652 40.800 0.002 0.000 0.983 318 D HN 0.795 nan 8.370 nan 0.000 0.453 344 L N 1.986 123.208 121.223 -0.002 0.000 1.976 344 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 344 L C 2.138 179.002 176.870 -0.010 0.000 1.071 344 L CA 2.835 57.672 54.840 -0.004 0.000 0.746 344 L CB -0.855 41.202 42.059 -0.004 0.000 0.890 344 L HN 0.482 nan 8.230 nan 0.000 0.432 345 A N -1.120 121.691 122.820 -0.016 0.000 1.927 345 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 345 A C 2.369 179.940 177.584 -0.021 0.000 1.185 345 A CA 2.457 54.480 52.037 -0.024 0.000 0.639 345 A CB -1.174 17.811 19.000 -0.026 0.000 0.820 345 A HN 0.608 nan 8.150 nan 0.000 0.451 346 S N -0.800 114.892 115.700 -0.013 0.000 2.402 346 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 346 S C 1.925 176.524 174.600 -0.001 0.000 1.021 346 S CA 1.350 59.545 58.200 -0.008 0.000 0.974 346 S CB -0.210 62.986 63.200 -0.005 0.000 0.800 346 S HN 0.677 nan 8.310 nan 0.000 0.484 347 E N 2.230 122.430 120.200 0.000 0.000 2.106 347 E HA 0.035 4.385 4.350 -0.000 0.000 0.192 347 E C 1.978 178.585 176.600 0.010 0.000 0.984 347 E CA 1.174 57.577 56.400 0.005 0.000 0.806 347 E CB -0.567 29.135 29.700 0.003 0.000 0.750 347 E HN 0.359 nan 8.360 nan 0.000 0.458 348 A N 0.663 123.485 122.820 0.003 0.000 1.859 348 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 348 A C 2.230 179.842 177.584 0.045 0.000 1.198 348 A CA 1.762 53.805 52.037 0.009 0.000 0.629 348 A CB -1.052 17.939 19.000 -0.016 0.000 0.830 348 A HN 0.373 nan 8.150 nan 0.000 0.446 349 L N -0.472 120.764 121.223 0.021 0.000 2.042 349 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 349 L C 2.525 179.463 176.870 0.112 0.000 1.076 349 L CA 2.199 57.066 54.840 0.044 0.000 0.749 349 L CB -0.623 41.428 42.059 -0.013 0.000 0.893 349 L HN 0.449 nan 8.230 nan 0.000 0.432 350 R N -1.444 119.093 120.500 0.063 0.000 2.094 350 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 350 R C 2.581 178.915 176.300 0.057 0.000 1.137 350 R CA 1.841 57.973 56.100 0.052 0.000 0.943 350 R CB -0.532 29.784 30.300 0.026 0.000 0.850 350 R HN 0.429 nan 8.270 nan 0.000 0.433 351 S N -0.652 115.080 115.700 0.053 0.000 2.368 351 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 351 S C 0.780 175.410 174.600 0.051 0.000 1.030 351 S CA 0.686 58.906 58.200 0.034 0.000 0.999 351 S CB -0.374 62.837 63.200 0.018 0.000 0.844 351 S HN 0.364 nan 8.310 nan 0.000 0.459 355 I N 3.144 123.642 120.570 -0.120 0.000 2.354 355 I HA 0.760 4.930 4.170 -0.000 0.000 0.292 355 I C -2.982 173.064 176.117 -0.119 0.000 0.989 355 I CA -2.166 59.059 61.300 -0.125 0.000 1.188 355 I CB 2.024 39.940 38.000 -0.140 0.000 1.342 355 I HN -0.101 nan 8.210 nan 0.000 0.457 356 P HA 0.436 nan 4.420 nan 0.000 0.279 356 P C -2.761 174.569 177.300 0.050 0.000 1.252 356 P CA -1.702 61.379 63.100 -0.031 0.000 0.811 356 P CB 0.372 32.064 31.700 -0.013 0.000 1.035 357 P HA 0.118 nan 4.420 nan 0.000 0.273 357 P C -0.397 176.995 177.300 0.154 0.000 1.250 357 P CA 0.247 63.425 63.100 0.131 0.000 0.793 357 P CB 0.266 31.992 31.700 0.042 0.000 1.011 358 T N -1.956 112.709 114.554 0.185 0.000 2.906 358 T HA 0.618 4.968 4.350 -0.000 0.000 0.295 358 T C -0.747 174.021 174.700 0.114 0.000 1.061 358 T CA -0.856 61.343 62.100 0.165 0.000 1.000 358 T CB 1.202 70.222 68.868 0.254 0.000 1.103 358 T HN 0.249 nan 8.240 nan 0.000 0.486 359 L N 2.335 123.621 121.223 0.105 0.000 2.334 359 L HA 0.765 5.105 4.340 -0.000 0.000 0.276 359 L C -1.291 175.671 176.870 0.153 0.000 1.014 359 L CA -0.918 53.984 54.840 0.103 0.000 0.815 359 L CB 1.533 43.630 42.059 0.063 0.000 1.268 359 L HN 0.856 nan 8.230 nan 0.000 0.428 360 Y N 3.238 123.553 120.300 0.025 0.000 2.462 360 Y HA 0.670 5.220 4.550 -0.000 0.000 0.346 360 Y C -1.577 174.339 175.900 0.028 0.000 0.976 360 Y CA -0.809 57.308 58.100 0.028 0.000 1.044 360 Y CB 1.786 40.261 38.460 0.026 0.000 1.230 360 Y HN 0.691 nan 8.280 nan 0.000 0.455 361 D N 4.026 123.931 120.400 -0.826 0.000 2.896 361 D HA 0.177 4.817 4.640 -0.000 0.000 0.241 361 D C -1.306 174.429 176.300 -0.942 0.000 1.188 361 D CA -0.482 53.042 54.000 -0.793 0.000 0.879 361 D CB 1.604 42.230 40.800 -0.291 0.000 1.553 361 D HN 0.712 nan 8.370 nan 0.000 0.515 362 Q N 2.394 121.741 119.800 -0.755 0.000 2.428 362 Q HA 0.044 4.384 4.340 -0.000 0.000 0.276 362 Q C 0.161 176.091 176.000 -0.116 0.000 1.059 362 Q CA -0.442 55.195 55.803 -0.277 0.000 0.923 362 Q CB 0.531 29.256 28.738 -0.022 0.000 1.283 362 Q HN 0.484 nan 8.270 nan 0.000 0.447 363 Q N 0.909 120.707 119.800 -0.003 0.000 2.386 363 Q HA 0.124 4.464 4.340 -0.000 0.000 0.282 363 Q C 0.572 176.590 176.000 0.031 0.000 1.050 363 Q CA 0.855 56.679 55.803 0.035 0.000 0.918 363 Q CB 0.171 28.951 28.738 0.070 0.000 1.266 363 Q HN 1.132 nan 8.270 nan 0.000 0.423 364 G N 1.680 110.504 108.800 0.040 0.000 2.160 364 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.251 364 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.251 364 G C -0.305 174.599 174.900 0.006 0.000 1.008 364 G CA 0.269 45.384 45.100 0.024 0.000 0.724 364 G HN 0.849 nan 8.290 nan 0.000 0.514 365 D N 0.510 120.912 120.400 0.004 0.000 2.372 365 D HA 0.583 5.223 4.640 -0.000 0.000 0.243 365 D C 0.696 176.993 176.300 -0.005 0.000 1.121 365 D CA 0.666 54.663 54.000 -0.004 0.000 0.898 365 D CB 0.967 41.760 40.800 -0.012 0.000 1.202 365 D HN 0.744 nan 8.370 nan 0.000 0.428 366 A N 2.674 125.488 122.820 -0.010 0.000 2.309 366 A HA 0.578 4.898 4.320 -0.000 0.000 0.290 366 A C -0.463 177.116 177.584 -0.008 0.000 1.206 366 A CA -0.356 51.669 52.037 -0.020 0.000 0.850 366 A CB 0.611 19.599 19.000 -0.020 0.000 1.118 366 A HN 0.377 nan 8.150 nan 0.000 0.523 367 V N 1.305 121.209 119.914 -0.016 0.000 3.253 367 V HA 0.766 4.886 4.120 -0.000 0.000 0.300 367 V C -0.123 175.957 176.094 -0.023 0.000 1.398 367 V CA -0.266 62.040 62.300 0.009 0.000 1.067 367 V CB 2.603 34.458 31.823 0.053 0.000 1.102 367 V HN 1.045 nan 8.190 nan 0.000 0.455 368 S N 0.292 115.996 115.700 0.007 0.000 2.685 368 S HA 0.825 5.295 4.470 -0.000 0.000 0.282 368 S C -1.760 172.837 174.600 -0.006 0.000 1.159 368 S CA -0.494 57.688 58.200 -0.029 0.000 0.833 368 S CB 1.665 64.867 63.200 0.003 0.000 1.151 368 S HN 0.495 nan 8.310 nan 0.000 0.485 369 I N 2.113 122.658 120.570 -0.041 0.000 2.499 369 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 369 I C -1.188 174.991 176.117 0.103 0.000 1.048 369 I CA -0.493 60.819 61.300 0.020 0.000 1.062 369 I CB 1.702 39.606 38.000 -0.160 0.000 1.238 369 I HN 0.570 nan 8.210 nan 0.000 0.426 370 F N 7.235 127.209 119.950 0.039 0.000 2.424 370 F HA 0.389 4.916 4.527 -0.000 0.000 0.356 370 F C 0.152 175.981 175.800 0.050 0.000 1.110 370 F CA -0.431 57.593 58.000 0.041 0.000 1.161 370 F CB 0.820 39.852 39.000 0.054 0.000 1.115 370 F HN 0.098 nan 8.300 nan 0.000 0.507 371 V N 8.128 127.966 119.914 -0.127 0.000 2.485 371 V HA 0.072 4.192 4.120 -0.000 0.000 0.287 371 V C 1.004 177.187 176.094 0.149 0.000 1.022 371 V CA 0.788 63.090 62.300 0.004 0.000 1.067 371 V CB 0.403 32.183 31.823 -0.072 0.000 0.967 371 V HN 1.016 nan 8.190 nan 0.000 0.479 372 A N 6.334 129.304 122.820 0.249 0.000 2.081 372 A HA 0.163 4.483 4.320 -0.000 0.000 0.214 372 A C 0.972 178.671 177.584 0.192 0.000 1.158 372 A CA 0.478 52.694 52.037 0.298 0.000 0.724 372 A CB 0.110 19.254 19.000 0.240 0.000 0.826 372 A HN 0.846 nan 8.150 nan 0.000 0.463 373 R N -0.405 120.172 120.500 0.128 0.000 2.698 373 R HA 0.426 4.766 4.340 -0.000 0.000 0.275 373 R C -2.050 174.291 176.300 0.068 0.000 1.001 373 R CA -0.936 55.217 56.100 0.090 0.000 0.896 373 R CB 0.714 31.059 30.300 0.075 0.000 1.218 373 R HN -0.085 nan 8.270 nan 0.000 0.462 374 D N 2.684 123.118 120.400 0.056 0.000 2.493 374 D HA 0.110 4.750 4.640 -0.000 0.000 0.240 374 D C -0.221 176.108 176.300 0.048 0.000 1.142 374 D CA 0.448 54.480 54.000 0.054 0.000 0.872 374 D CB 0.841 41.669 40.800 0.048 0.000 1.173 374 D HN 0.321 nan 8.370 nan 0.000 0.467 375 L N 2.538 123.808 121.223 0.077 0.000 2.294 375 L HA 0.249 4.589 4.340 -0.000 0.000 0.283 375 L C 0.200 177.127 176.870 0.095 0.000 1.015 375 L CA -0.872 53.997 54.840 0.048 0.000 0.831 375 L CB 1.361 43.500 42.059 0.133 0.000 1.217 375 L HN 0.157 nan 8.230 nan 0.000 0.420 376 D N 2.655 123.025 120.400 -0.050 0.000 2.329 376 D HA 0.230 4.870 4.640 -0.000 0.000 0.232 376 D C 0.038 176.291 176.300 -0.078 0.000 1.088 376 D CA -0.231 53.783 54.000 0.024 0.000 0.835 376 D CB 1.052 41.847 40.800 -0.008 0.000 1.078 376 D HN 0.293 nan 8.370 nan 0.000 0.495 377 F N 1.702 121.672 119.950 0.034 0.000 2.727 377 F HA 0.069 4.596 4.527 -0.000 0.000 0.302 377 F C 2.436 178.247 175.800 0.019 0.000 1.097 377 F CA -0.315 57.705 58.000 0.034 0.000 1.330 377 F CB 0.348 39.434 39.000 0.144 0.000 1.084 377 F HN 0.303 nan 8.300 nan 0.000 0.578 378 S N 0.371 116.160 115.700 0.148 0.000 2.400 378 S HA -0.253 4.217 4.470 -0.000 0.000 0.234 378 S C 2.324 176.951 174.600 0.045 0.000 1.049 378 S CA 1.666 59.921 58.200 0.091 0.000 1.039 378 S CB -0.661 62.570 63.200 0.053 0.000 0.856 378 S HN 0.568 nan 8.310 nan 0.000 0.465 379 G N -0.912 107.887 108.800 -0.001 0.000 2.985 379 G HA2 0.218 4.178 3.960 -0.000 0.000 0.209 379 G HA3 0.218 4.178 3.960 -0.000 0.000 0.209 379 G C 0.960 175.821 174.900 -0.065 0.000 1.165 379 G CA 0.290 45.372 45.100 -0.031 0.000 0.776 379 G HN 0.446 nan 8.290 nan 0.000 0.541 380 V N -1.192 118.666 119.914 -0.094 0.000 3.219 380 V HA 0.349 4.469 4.120 -0.000 0.000 0.240 380 V C -0.028 175.903 176.094 -0.271 0.000 1.222 380 V CA 0.274 62.425 62.300 -0.248 0.000 1.181 380 V CB 0.032 31.610 31.823 -0.409 0.000 0.941 380 V HN 0.148 nan 8.190 nan 0.000 0.471 381 Y N -0.351 120.008 120.300 0.097 0.000 2.509 381 Y HA 0.742 5.292 4.550 -0.000 0.000 0.341 381 Y C 0.278 176.205 175.900 0.044 0.000 1.038 381 Y CA -0.786 57.352 58.100 0.062 0.000 1.089 381 Y CB 1.898 40.388 38.460 0.050 0.000 1.241 381 Y HN -0.065 nan 8.280 nan 0.000 0.468 382 T N 1.111 115.802 114.554 0.229 0.000 2.754 382 T HA 0.717 5.067 4.350 -0.000 0.000 0.296 382 T C -2.085 172.663 174.700 0.080 0.000 1.205 382 T CA -0.485 61.690 62.100 0.125 0.000 1.009 382 T CB 0.893 69.812 68.868 0.086 0.000 1.368 382 T HN 0.280 nan 8.240 nan 0.000 0.509 383 L N 1.543 122.796 121.223 0.049 0.000 2.354 383 L HA 0.957 5.297 4.340 -0.000 0.000 0.269 383 L C -0.245 176.637 176.870 0.020 0.000 1.005 383 L CA -0.555 54.299 54.840 0.024 0.000 0.819 383 L CB 1.393 43.463 42.059 0.017 0.000 1.311 383 L HN 0.925 nan 8.230 nan 0.000 0.423 384 A N 1.083 123.909 122.820 0.011 0.000 2.574 384 A HA 0.694 5.014 4.320 -0.000 0.000 0.297 384 A C -1.756 175.830 177.584 0.003 0.000 1.062 384 A CA -0.811 51.231 52.037 0.009 0.000 0.686 384 A CB 1.107 20.115 19.000 0.012 0.000 1.285 384 A HN 0.711 nan 8.150 nan 0.000 0.403 385 D N 1.445 121.846 120.400 0.002 0.000 2.264 385 D HA 0.503 5.143 4.640 -0.000 0.000 0.250 385 D C -0.028 176.272 176.300 -0.000 0.000 1.113 385 D CA -0.263 53.737 54.000 -0.001 0.000 0.871 385 D CB 0.672 41.472 40.800 -0.001 0.000 1.167 385 D HN 0.607 nan 8.370 nan 0.000 0.447 386 N N 0.000 118.699 118.700 -0.002 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 386 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 386 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667