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 2bhv_1_A DATA FIRST_RESID 166 DATA SEQUENCE NKLLRTITAD KMIPAFLITP ISSQIAGKVI AQVESDIFAH MGKAVLIPKG DATA SEQUENCE SKVIGYYSNN NKMGEYRLDI VWSRIITPHG INIMLTNAXX XXXXXYNGLV DATA SEQUENCE GELIERNFQR YGVPLLLSTL TNGLLIGITS AXXXXXXXXX XXXXFGDYLL DATA SEQUENCE MQLMRQSGMG INQVVNQILR DKSKIAPIVV IREGSRVFIS PNTDIFFPIP DATA SEQUENCE RENEVIAEFL K 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 166 N HA 0.000 nan 4.740 nan 0.000 0.220 166 N C 0.000 175.547 175.510 0.062 0.000 1.280 166 N CA 0.000 53.072 53.050 0.037 0.000 0.885 166 N CB 0.000 38.488 38.487 0.002 0.000 1.341 167 K N 0.383 120.787 120.400 0.006 0.000 2.026 167 K HA 0.493 4.813 4.320 0.000 0.000 0.208 167 K C 2.791 179.486 176.600 0.159 0.000 1.048 167 K CA 2.913 59.190 56.287 -0.016 0.000 0.929 167 K CB -1.830 30.544 32.500 -0.208 0.000 0.713 167 K HN 1.772 nan 8.250 nan 0.000 0.439 168 L N 0.365 121.658 121.223 0.117 0.000 2.450 168 L HA 0.282 4.623 4.340 0.000 0.000 0.224 168 L C 2.668 179.643 176.870 0.176 0.000 1.149 168 L CA 1.914 56.850 54.840 0.161 0.000 0.816 168 L CB -1.332 40.826 42.059 0.165 0.000 0.932 168 L HN 0.473 nan 8.230 nan 0.000 0.449 169 L N -1.485 119.830 121.223 0.154 0.000 2.362 169 L HA -0.010 4.330 4.340 0.000 0.000 0.219 169 L C 1.936 178.877 176.870 0.119 0.000 1.134 169 L CA 0.853 55.765 54.840 0.120 0.000 0.807 169 L CB -0.097 42.023 42.059 0.101 0.000 0.927 169 L HN 0.492 nan 8.230 nan 0.000 0.447 170 R N -1.119 119.492 120.500 0.185 0.000 2.711 170 R HA 0.268 4.608 4.340 0.000 0.000 0.350 170 R C -0.823 175.561 176.300 0.139 0.000 1.146 170 R CA -0.054 56.100 56.100 0.089 0.000 1.190 170 R CB 0.949 31.256 30.300 0.012 0.000 1.312 170 R HN -0.040 nan 8.270 nan 0.000 0.635 171 T N 0.781 115.436 114.554 0.168 0.000 2.876 171 T HA 0.512 4.863 4.350 0.000 0.000 0.289 171 T C -0.122 174.637 174.700 0.098 0.000 1.014 171 T CA -0.458 61.764 62.100 0.203 0.000 0.986 171 T CB 2.200 71.206 68.868 0.230 0.000 1.021 171 T HN 0.074 nan 8.240 nan 0.000 0.458 172 I N 2.420 123.046 120.570 0.095 0.000 2.336 172 I HA 0.263 4.433 4.170 0.000 0.000 0.292 172 I C 0.654 176.817 176.117 0.076 0.000 0.991 172 I CA -0.656 60.680 61.300 0.059 0.000 1.227 172 I CB 1.534 39.553 38.000 0.031 0.000 1.366 172 I HN 0.541 nan 8.210 nan 0.000 0.466 173 T N 5.432 120.023 114.554 0.062 0.000 2.930 173 T HA 0.229 4.579 4.350 0.000 0.000 0.306 173 T C 0.589 175.310 174.700 0.035 0.000 1.045 173 T CA -0.488 61.617 62.100 0.010 0.000 1.134 173 T CB 0.825 69.691 68.868 -0.003 0.000 0.961 173 T HN 0.721 nan 8.240 nan 0.000 0.545 174 A N 3.273 126.109 122.820 0.028 0.000 2.603 174 A HA 0.129 4.449 4.320 0.000 0.000 0.235 174 A C 0.990 178.594 177.584 0.034 0.000 1.035 174 A CA -0.044 52.019 52.037 0.043 0.000 0.755 174 A CB -0.348 18.673 19.000 0.035 0.000 0.954 174 A HN 0.999 nan 8.150 nan 0.000 0.511 175 D N -0.585 119.840 120.400 0.041 0.000 3.012 175 D HA -0.130 4.510 4.640 0.000 0.000 0.222 175 D C 0.122 176.425 176.300 0.005 0.000 1.167 175 D CA 1.410 55.423 54.000 0.022 0.000 0.854 175 D CB -0.810 39.996 40.800 0.010 0.000 1.107 175 D HN 0.658 nan 8.370 nan 0.000 0.421 176 K N 0.283 120.697 120.400 0.023 0.000 2.414 176 K HA 0.107 4.427 4.320 0.000 0.000 0.272 176 K C 0.714 177.313 176.600 -0.000 0.000 0.993 176 K CA 0.201 56.497 56.287 0.015 0.000 0.964 176 K CB 0.458 32.979 32.500 0.035 0.000 0.925 176 K HN 0.087 nan 8.250 nan 0.000 0.487 177 M N 5.763 125.343 119.600 -0.034 0.000 2.080 177 M HA 0.287 4.767 4.480 0.000 0.000 0.350 177 M C -0.087 176.282 176.300 0.116 0.000 1.143 177 M CA -0.477 54.799 55.300 -0.039 0.000 1.064 177 M CB 0.193 32.557 32.600 -0.393 0.000 1.429 177 M HN 0.282 nan 8.290 nan 0.000 0.418 178 I N 7.092 127.742 120.570 0.134 0.000 2.294 178 I HA 0.187 4.357 4.170 0.000 0.000 0.295 178 I C -1.802 174.395 176.117 0.133 0.000 1.098 178 I CA -1.560 59.791 61.300 0.086 0.000 1.277 178 I CB 0.605 38.593 38.000 -0.019 0.000 1.434 178 I HN 0.259 nan 8.210 nan 0.000 0.498 179 P HA 0.334 nan 4.420 nan 0.000 0.281 179 P C -0.857 176.394 177.300 -0.082 0.000 1.252 179 P CA -0.108 63.004 63.100 0.020 0.000 0.778 179 P CB 1.655 33.397 31.700 0.071 0.000 0.895 180 A N 3.481 126.210 122.820 -0.151 0.000 2.587 180 A HA 0.802 5.122 4.320 0.000 0.000 0.293 180 A C -1.237 176.298 177.584 -0.082 0.000 1.087 180 A CA -0.679 51.253 52.037 -0.176 0.000 0.692 180 A CB 1.133 19.952 19.000 -0.301 0.000 1.291 180 A HN 0.499 nan 8.150 nan 0.000 0.407 181 F N -0.283 119.601 119.950 -0.111 0.000 2.522 181 F HA 0.810 5.337 4.527 0.000 0.000 0.324 181 F C -0.860 174.915 175.800 -0.041 0.000 1.077 181 F CA -1.306 56.647 58.000 -0.079 0.000 0.944 181 F CB 1.079 40.038 39.000 -0.069 0.000 1.175 181 F HN 0.400 nan 8.300 nan 0.000 0.468 182 L N 3.956 125.266 121.223 0.146 0.000 2.319 182 L HA 0.301 4.641 4.340 0.000 0.000 0.280 182 L C 0.735 177.694 176.870 0.150 0.000 1.099 182 L CA -0.264 54.628 54.840 0.087 0.000 0.828 182 L CB 1.324 43.438 42.059 0.092 0.000 1.150 182 L HN 0.867 nan 8.230 nan 0.000 0.442 183 I N 0.851 121.461 120.570 0.066 0.000 2.703 183 I HA -0.016 4.154 4.170 0.000 0.000 0.259 183 I C 0.763 176.929 176.117 0.081 0.000 1.151 183 I CA 0.795 62.155 61.300 0.101 0.000 1.470 183 I CB 0.243 38.268 38.000 0.042 0.000 1.112 183 I HN 0.575 nan 8.210 nan 0.000 0.437 184 T N 3.022 117.615 114.554 0.065 0.000 2.855 184 T HA 0.361 4.711 4.350 0.000 0.000 0.281 184 T C -2.416 172.304 174.700 0.034 0.000 1.007 184 T CA -1.244 60.890 62.100 0.057 0.000 1.009 184 T CB 2.060 70.969 68.868 0.068 0.000 0.983 184 T HN -0.084 nan 8.240 nan 0.000 0.455 185 P HA 0.414 nan 4.420 nan 0.000 0.276 185 P C -0.879 176.361 177.300 -0.101 0.000 1.252 185 P CA -0.484 62.603 63.100 -0.022 0.000 0.802 185 P CB 0.880 32.578 31.700 -0.002 0.000 1.035 186 I N 1.032 121.475 120.570 -0.211 0.000 2.390 186 I HA 0.142 4.312 4.170 0.000 0.000 0.283 186 I C 0.705 176.688 176.117 -0.223 0.000 1.016 186 I CA -0.496 60.498 61.300 -0.510 0.000 1.151 186 I CB 1.165 38.768 38.000 -0.662 0.000 1.293 186 I HN 0.299 nan 8.210 nan 0.000 0.458 187 S N 2.859 118.527 115.700 -0.052 0.000 2.586 187 S HA 0.210 4.680 4.470 0.000 0.000 0.274 187 S C 1.024 175.684 174.600 0.100 0.000 1.281 187 S CA -0.389 57.839 58.200 0.046 0.000 1.035 187 S CB 1.755 64.997 63.200 0.070 0.000 0.962 187 S HN 0.693 nan 8.310 nan 0.000 0.512 188 S N 1.824 117.579 115.700 0.092 0.000 2.528 188 S HA -0.032 4.438 4.470 0.000 0.000 0.219 188 S C 1.149 175.779 174.600 0.050 0.000 0.985 188 S CA 0.042 58.295 58.200 0.089 0.000 0.914 188 S CB -0.414 62.881 63.200 0.158 0.000 0.776 188 S HN 0.783 nan 8.310 nan 0.000 0.526 189 Q N 1.515 121.345 119.800 0.049 0.000 1.940 189 Q HA 0.362 4.702 4.340 0.000 0.000 0.200 189 Q C 0.362 176.370 176.000 0.014 0.000 0.977 189 Q CA 0.351 56.168 55.803 0.023 0.000 0.841 189 Q CB -0.631 28.117 28.738 0.016 0.000 0.901 189 Q HN 0.464 nan 8.270 nan 0.000 0.446 190 I N 1.977 122.554 120.570 0.012 0.000 2.996 190 I HA -0.155 4.015 4.170 0.000 0.000 0.310 190 I C -0.186 175.904 176.117 -0.044 0.000 1.225 190 I CA -0.135 61.144 61.300 -0.035 0.000 1.442 190 I CB 0.054 38.037 38.000 -0.029 0.000 1.334 190 I HN 0.251 nan 8.210 nan 0.000 0.550 191 A N 5.532 128.239 122.820 -0.189 0.000 2.290 191 A HA 0.799 5.119 4.320 0.000 0.000 0.310 191 A C 0.407 177.536 177.584 -0.758 0.000 1.202 191 A CA 0.372 52.178 52.037 -0.385 0.000 0.837 191 A CB 0.827 19.705 19.000 -0.203 0.000 1.139 191 A HN 0.919 nan 8.150 nan 0.000 0.509 192 G N 0.988 108.952 108.800 -1.395 0.000 2.793 192 G HA2 0.501 4.461 3.960 0.000 0.000 0.248 192 G HA3 0.501 4.461 3.960 0.000 0.000 0.248 192 G C -1.008 173.457 174.900 -0.725 0.000 1.198 192 G CA -0.473 43.881 45.100 -1.244 0.000 0.865 192 G HN 0.787 nan 8.290 nan 0.000 0.534 193 K N -0.572 119.706 120.400 -0.204 0.000 2.156 193 K HA 0.706 5.026 4.320 0.000 0.000 0.254 193 K C -1.529 175.173 176.600 0.171 0.000 0.950 193 K CA -0.650 55.665 56.287 0.046 0.000 0.849 193 K CB 2.202 34.780 32.500 0.130 0.000 1.100 193 K HN 0.471 nan 8.250 nan 0.000 0.434 194 V N 5.726 125.683 119.914 0.072 0.000 2.789 194 V HA 0.552 4.672 4.120 0.000 0.000 0.311 194 V C -1.343 174.817 176.094 0.110 0.000 1.073 194 V CA -0.758 61.605 62.300 0.105 0.000 0.921 194 V CB 1.642 33.498 31.823 0.055 0.000 1.009 194 V HN 0.738 nan 8.190 nan 0.000 0.426 195 I N 6.066 126.709 120.570 0.122 0.000 2.436 195 I HA 0.795 4.965 4.170 0.000 0.000 0.289 195 I C 0.189 176.345 176.117 0.065 0.000 1.010 195 I CA -0.425 60.938 61.300 0.105 0.000 1.098 195 I CB 1.805 39.828 38.000 0.038 0.000 1.266 195 I HN 0.754 nan 8.210 nan 0.000 0.434 196 A N 5.582 128.406 122.820 0.008 0.000 2.350 196 A HA 0.740 5.061 4.320 0.000 0.000 0.318 196 A C -0.945 176.416 177.584 -0.371 0.000 1.132 196 A CA -0.571 51.340 52.037 -0.210 0.000 0.811 196 A CB 1.857 20.688 19.000 -0.281 0.000 1.313 196 A HN 0.701 nan 8.150 nan 0.000 0.454 197 Q N 0.845 120.250 119.800 -0.658 0.000 2.330 197 Q HA 0.547 4.887 4.340 0.000 0.000 0.269 197 Q C -1.466 174.214 176.000 -0.534 0.000 1.022 197 Q CA -0.617 54.795 55.803 -0.652 0.000 0.796 197 Q CB 1.824 30.019 28.738 -0.904 0.000 1.271 197 Q HN 0.587 nan 8.270 nan 0.000 0.450 198 V N 4.138 123.871 119.914 -0.302 0.000 2.637 198 V HA -0.018 4.102 4.120 0.000 0.000 0.296 198 V C 0.827 176.862 176.094 -0.099 0.000 1.046 198 V CA 0.566 62.750 62.300 -0.194 0.000 1.066 198 V CB 1.123 32.849 31.823 -0.161 0.000 0.968 198 V HN 0.927 nan 8.190 nan 0.000 0.483 199 E N 1.952 122.133 120.200 -0.033 0.000 2.447 199 E HA 0.098 4.448 4.350 0.000 0.000 0.195 199 E C 0.364 176.979 176.600 0.025 0.000 1.028 199 E CA 0.488 56.920 56.400 0.053 0.000 0.876 199 E CB 0.547 30.302 29.700 0.092 0.000 0.885 199 E HN 0.851 nan 8.360 nan 0.000 0.500 200 S N -0.032 115.660 115.700 -0.013 0.000 2.567 200 S HA 0.198 4.668 4.470 0.000 0.000 0.270 200 S C -1.237 173.312 174.600 -0.085 0.000 1.152 200 S CA -1.206 56.980 58.200 -0.023 0.000 0.835 200 S CB 1.526 64.737 63.200 0.019 0.000 1.115 200 S HN -0.176 nan 8.310 nan 0.000 0.459 201 D N 1.362 121.679 120.400 -0.137 0.000 2.488 201 D HA 0.231 4.871 4.640 0.000 0.000 0.238 201 D C -0.166 175.929 176.300 -0.342 0.000 1.138 201 D CA 0.409 54.216 54.000 -0.320 0.000 0.873 201 D CB 0.273 40.765 40.800 -0.512 0.000 1.183 201 D HN 0.455 nan 8.370 nan 0.000 0.458 202 I N 3.341 123.681 120.570 -0.383 0.000 2.328 202 I HA 0.233 4.403 4.170 0.000 0.000 0.287 202 I C 0.115 176.011 176.117 -0.369 0.000 1.012 202 I CA -0.583 60.555 61.300 -0.270 0.000 1.195 202 I CB -0.176 37.705 38.000 -0.198 0.000 1.350 202 I HN 0.070 nan 8.210 nan 0.000 0.464 203 F N 3.687 123.572 119.950 -0.107 0.000 2.379 203 F HA 0.591 5.118 4.527 0.000 0.000 0.332 203 F C 1.094 176.829 175.800 -0.108 0.000 1.096 203 F CA -0.438 57.497 58.000 -0.107 0.000 1.105 203 F CB 1.137 40.090 39.000 -0.078 0.000 1.189 203 F HN 0.534 nan 8.300 nan 0.000 0.515 204 A N 1.349 124.222 122.820 0.089 0.000 2.445 204 A HA 0.063 4.383 4.320 0.000 0.000 0.242 204 A C 1.293 178.942 177.584 0.108 0.000 1.075 204 A CA -0.127 51.941 52.037 0.051 0.000 0.777 204 A CB -0.238 18.780 19.000 0.029 0.000 1.013 204 A HN 1.013 nan 8.150 nan 0.000 0.493 205 H N 1.370 120.459 119.070 0.032 0.000 2.437 205 H HA -0.111 4.445 4.556 0.000 0.000 0.296 205 H C 0.616 175.955 175.328 0.020 0.000 1.121 205 H CA 2.388 58.453 56.048 0.029 0.000 1.255 205 H CB 0.013 29.794 29.762 0.033 0.000 1.366 205 H HN 0.582 nan 8.280 nan 0.000 0.512 206 M N -0.404 119.198 119.600 0.003 0.000 2.457 206 M HA 0.417 4.897 4.480 0.000 0.000 0.300 206 M C -0.075 176.223 176.300 -0.003 0.000 1.141 206 M CA 0.298 55.567 55.300 -0.052 0.000 0.901 206 M CB 2.028 34.647 32.600 0.031 0.000 1.687 206 M HN 0.548 nan 8.290 nan 0.000 0.449 207 G N 3.587 112.368 108.800 -0.033 0.000 2.632 207 G HA2 -0.211 3.749 3.960 0.000 0.000 0.224 207 G HA3 -0.211 3.749 3.960 0.000 0.000 0.224 207 G C -0.580 174.314 174.900 -0.010 0.000 1.341 207 G CA -0.043 45.050 45.100 -0.012 0.000 0.880 207 G HN 0.819 nan 8.290 nan 0.000 0.566 208 K N 0.315 120.735 120.400 0.034 0.000 2.469 208 K HA 0.582 4.902 4.320 0.000 0.000 0.204 208 K C 0.853 177.592 176.600 0.232 0.000 1.047 208 K CA 0.450 56.792 56.287 0.092 0.000 1.072 208 K CB 1.049 33.566 32.500 0.028 0.000 0.863 208 K HN 0.983 nan 8.250 nan 0.000 0.530 209 A N 1.273 124.180 122.820 0.145 0.000 2.492 209 A HA 0.167 4.487 4.320 0.000 0.000 0.254 209 A C 0.207 177.798 177.584 0.013 0.000 1.091 209 A CA -0.113 51.961 52.037 0.062 0.000 0.768 209 A CB 0.206 19.208 19.000 0.003 0.000 1.028 209 A HN 0.049 nan 8.150 nan 0.000 0.498 210 V N 5.871 125.697 119.914 -0.147 0.000 2.372 210 V HA 0.043 4.164 4.120 0.000 0.000 0.261 210 V C 1.233 177.128 176.094 -0.333 0.000 1.055 210 V CA 0.186 62.237 62.300 -0.413 0.000 0.930 210 V CB 0.183 31.708 31.823 -0.498 0.000 1.031 210 V HN 0.904 nan 8.190 nan 0.000 0.479 211 L N 5.080 126.068 121.223 -0.392 0.000 2.068 211 L HA 0.220 4.560 4.340 0.000 0.000 0.204 211 L C 0.618 177.214 176.870 -0.456 0.000 1.076 211 L CA 1.231 55.764 54.840 -0.511 0.000 0.753 211 L CB 0.071 41.608 42.059 -0.870 0.000 0.910 211 L HN 0.439 nan 8.230 nan 0.000 0.439 212 I N 0.831 121.159 120.570 -0.404 0.000 2.390 212 I HA 0.277 4.447 4.170 0.000 0.000 0.283 212 I C -2.429 173.535 176.117 -0.255 0.000 1.016 212 I CA -2.046 59.098 61.300 -0.260 0.000 1.151 212 I CB 1.391 39.273 38.000 -0.196 0.000 1.293 212 I HN -0.232 nan 8.210 nan 0.000 0.458 213 P HA 0.048 nan 4.420 nan 0.000 0.271 213 P C -0.412 176.788 177.300 -0.168 0.000 1.216 213 P CA -0.534 62.434 63.100 -0.220 0.000 0.776 213 P CB 0.594 32.173 31.700 -0.202 0.000 0.881 214 K N 2.196 122.504 120.400 -0.154 0.000 2.530 214 K HA 0.092 4.412 4.320 0.000 0.000 0.280 214 K C 1.114 177.668 176.600 -0.077 0.000 1.004 214 K CA 1.313 57.541 56.287 -0.098 0.000 1.071 214 K CB -0.786 31.672 32.500 -0.070 0.000 0.876 214 K HN 0.807 nan 8.250 nan 0.000 0.487 215 G N 2.212 110.973 108.800 -0.064 0.000 2.175 215 G HA2 -0.249 3.711 3.960 0.000 0.000 0.244 215 G HA3 -0.249 3.711 3.960 0.000 0.000 0.244 215 G C -0.148 174.708 174.900 -0.073 0.000 0.982 215 G CA 0.209 45.280 45.100 -0.048 0.000 0.641 215 G HN 0.655 nan 8.290 nan 0.000 0.527 216 S N 0.734 116.377 115.700 -0.095 0.000 2.560 216 S HA 0.480 4.950 4.470 0.000 0.000 0.284 216 S C 0.416 174.945 174.600 -0.118 0.000 1.327 216 S CA 0.100 58.246 58.200 -0.090 0.000 1.055 216 S CB 1.316 64.462 63.200 -0.090 0.000 0.868 216 S HN 0.369 nan 8.310 nan 0.000 0.506 217 K N 1.816 122.165 120.400 -0.086 0.000 2.205 217 K HA 0.472 4.792 4.320 0.000 0.000 0.279 217 K C -0.869 175.681 176.600 -0.083 0.000 1.027 217 K CA -0.407 55.822 56.287 -0.096 0.000 0.932 217 K CB 0.879 33.349 32.500 -0.049 0.000 1.032 217 K HN 0.367 nan 8.250 nan 0.000 0.466 218 V N 4.809 124.653 119.914 -0.117 0.000 2.417 218 V HA 0.466 4.586 4.120 0.000 0.000 0.291 218 V C 0.051 176.212 176.094 0.111 0.000 1.024 218 V CA -0.833 61.422 62.300 -0.075 0.000 0.861 218 V CB 1.122 32.732 31.823 -0.355 0.000 0.985 218 V HN 0.561 nan 8.190 nan 0.000 0.436 219 I N 4.031 124.707 120.570 0.177 0.000 2.336 219 I HA 0.736 4.906 4.170 0.000 0.000 0.292 219 I C 0.776 177.003 176.117 0.185 0.000 0.991 219 I CA 0.086 61.468 61.300 0.137 0.000 1.227 219 I CB 1.629 39.642 38.000 0.021 0.000 1.366 219 I HN 0.763 nan 8.210 nan 0.000 0.466 220 G N 4.871 113.667 108.800 -0.006 0.000 2.658 220 G HA2 0.705 4.665 3.960 0.000 0.000 0.292 220 G HA3 0.705 4.665 3.960 0.000 0.000 0.292 220 G C -1.879 172.642 174.900 -0.633 0.000 1.320 220 G CA -0.408 44.487 45.100 -0.342 0.000 0.933 220 G HN 0.355 nan 8.290 nan 0.000 0.476 221 Y N -0.311 119.917 120.300 -0.120 0.000 2.425 221 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 221 Y C -0.499 175.355 175.900 -0.076 0.000 0.969 221 Y CA -0.803 57.267 58.100 -0.050 0.000 1.052 221 Y CB 2.292 40.741 38.460 -0.018 0.000 1.215 221 Y HN 0.722 nan 8.280 nan 0.000 0.451 222 Y N -0.295 120.014 120.300 0.015 0.000 2.536 222 Y HA 0.886 5.436 4.550 0.000 0.000 0.347 222 Y C -0.747 175.135 175.900 -0.030 0.000 1.000 222 Y CA -1.399 56.657 58.100 -0.072 0.000 1.051 222 Y CB 1.918 40.298 38.460 -0.134 0.000 1.259 222 Y HN 0.487 nan 8.280 nan 0.000 0.468 223 S N 1.496 117.249 115.700 0.089 0.000 2.564 223 S HA 0.585 5.055 4.470 0.000 0.000 0.274 223 S C -1.757 172.854 174.600 0.017 0.000 1.124 223 S CA -1.091 57.119 58.200 0.017 0.000 0.869 223 S CB 1.471 64.650 63.200 -0.036 0.000 1.105 223 S HN 0.773 nan 8.310 nan 0.000 0.472 224 N N 1.772 120.454 118.700 -0.030 0.000 2.425 224 N HA 0.322 5.062 4.740 0.000 0.000 0.268 224 N C -0.793 174.640 175.510 -0.128 0.000 0.991 224 N CA -0.413 52.549 53.050 -0.147 0.000 0.931 224 N CB 1.000 39.383 38.487 -0.173 0.000 1.130 224 N HN 0.782 nan 8.380 nan 0.000 0.493 225 N N 2.686 121.297 118.700 -0.149 0.000 3.234 225 N HA 0.099 4.839 4.740 0.000 0.000 0.272 225 N C -0.879 174.570 175.510 -0.100 0.000 1.254 225 N CA -0.558 52.431 53.050 -0.101 0.000 1.087 225 N CB 0.034 38.473 38.487 -0.080 0.000 1.356 225 N HN 0.418 nan 8.380 nan 0.000 0.511 226 N N 2.505 121.149 118.700 -0.093 0.000 2.416 226 N HA -0.038 4.702 4.740 0.000 0.000 0.291 226 N C -0.424 175.065 175.510 -0.034 0.000 1.257 226 N CA 0.472 53.484 53.050 -0.063 0.000 1.043 226 N CB 0.436 38.896 38.487 -0.044 0.000 1.441 226 N HN 0.367 nan 8.380 nan 0.000 0.490 227 K N 2.558 122.942 120.400 -0.027 0.000 2.054 227 K HA 0.090 4.410 4.320 0.000 0.000 0.242 227 K C 0.702 177.303 176.600 0.001 0.000 1.157 227 K CA 0.039 56.318 56.287 -0.012 0.000 1.079 227 K CB 0.041 32.536 32.500 -0.010 0.000 1.331 227 K HN 0.387 nan 8.250 nan 0.000 0.317 228 M N -0.278 119.323 119.600 0.002 0.000 2.240 228 M HA -0.037 4.443 4.480 0.000 0.000 0.317 228 M C 1.480 177.792 176.300 0.021 0.000 1.087 228 M CA 1.503 56.810 55.300 0.012 0.000 1.176 228 M CB 0.618 33.223 32.600 0.008 0.000 1.439 228 M HN 0.866 nan 8.290 nan 0.000 0.452 229 G N 1.010 109.828 108.800 0.031 0.000 4.890 229 G HA2 -0.278 3.682 3.960 0.000 0.000 0.221 229 G HA3 -0.278 3.682 3.960 0.000 0.000 0.221 229 G C 0.097 175.031 174.900 0.056 0.000 1.472 229 G CA 0.277 45.398 45.100 0.036 0.000 0.962 229 G HN 0.721 nan 8.290 nan 0.000 0.671 230 E N 0.336 120.569 120.200 0.055 0.000 2.390 230 E HA 0.505 4.856 4.350 0.000 0.000 0.261 230 E C -0.676 175.998 176.600 0.123 0.000 1.076 230 E CA -0.709 55.740 56.400 0.083 0.000 0.905 230 E CB 0.390 30.125 29.700 0.058 0.000 0.984 230 E HN 0.575 nan 8.360 nan 0.000 0.427 231 Y N 3.192 123.495 120.300 0.005 0.000 2.377 231 Y HA 0.515 5.065 4.550 0.000 0.000 0.339 231 Y C -1.092 174.812 175.900 0.007 0.000 1.011 231 Y CA -1.086 57.018 58.100 0.006 0.000 1.093 231 Y CB 1.203 39.666 38.460 0.005 0.000 1.201 231 Y HN 0.505 nan 8.280 nan 0.000 0.455 232 R N 6.518 126.801 120.500 -0.362 0.000 2.515 232 R HA 0.525 4.865 4.340 0.000 0.000 0.291 232 R C -2.675 173.376 176.300 -0.414 0.000 1.046 232 R CA -0.573 55.388 56.100 -0.233 0.000 0.914 232 R CB 0.979 31.218 30.300 -0.102 0.000 1.191 232 R HN 0.885 nan 8.270 nan 0.000 0.435 233 L N 3.945 125.032 121.223 -0.227 0.000 2.356 233 L HA 0.606 4.946 4.340 0.000 0.000 0.277 233 L C -1.355 175.499 176.870 -0.026 0.000 0.996 233 L CA -0.696 54.061 54.840 -0.140 0.000 0.822 233 L CB 1.919 43.987 42.059 0.016 0.000 1.256 233 L HN 0.776 nan 8.230 nan 0.000 0.413 234 D N 6.263 126.650 120.400 -0.022 0.000 2.391 234 D HA 0.486 5.126 4.640 0.000 0.000 0.245 234 D C -0.457 175.826 176.300 -0.029 0.000 1.069 234 D CA -0.006 53.984 54.000 -0.015 0.000 0.831 234 D CB 2.684 43.471 40.800 -0.021 0.000 1.204 234 D HN 0.345 nan 8.370 nan 0.000 0.503 235 I N 1.449 121.960 120.570 -0.100 0.000 2.382 235 I HA 0.218 4.388 4.170 0.000 0.000 0.286 235 I C -0.315 175.600 176.117 -0.337 0.000 1.002 235 I CA -1.016 60.110 61.300 -0.290 0.000 1.135 235 I CB 2.023 39.705 38.000 -0.529 0.000 1.288 235 I HN -0.058 nan 8.210 nan 0.000 0.448 236 V N 5.563 125.328 119.914 -0.248 0.000 2.334 236 V HA 0.177 4.297 4.120 0.000 0.000 0.267 236 V C -0.660 175.351 176.094 -0.138 0.000 1.040 236 V CA -0.537 61.692 62.300 -0.119 0.000 0.866 236 V CB 0.159 31.994 31.823 0.020 0.000 1.019 236 V HN 0.581 nan 8.190 nan 0.000 0.468 237 W N 3.825 125.182 121.300 0.097 0.000 2.485 237 W HA 0.317 4.977 4.660 0.000 0.000 0.315 237 W C 1.517 178.100 176.519 0.106 0.000 1.304 237 W CA -0.047 57.347 57.345 0.082 0.000 1.345 237 W CB 0.969 30.472 29.460 0.071 0.000 1.368 237 W HN 0.741 nan 8.180 nan 0.000 0.497 238 S N 3.039 118.936 115.700 0.329 0.000 2.460 238 S HA 0.194 4.664 4.470 0.000 0.000 0.226 238 S C 0.566 175.299 174.600 0.222 0.000 1.057 238 S CA -0.145 58.216 58.200 0.270 0.000 0.948 238 S CB 0.167 63.570 63.200 0.338 0.000 0.822 238 S HN 0.539 nan 8.310 nan 0.000 0.512 239 R N -0.273 120.350 120.500 0.205 0.000 2.707 239 R HA 0.701 5.041 4.340 0.000 0.000 0.272 239 R C -1.945 174.421 176.300 0.111 0.000 1.011 239 R CA -0.939 55.245 56.100 0.140 0.000 0.893 239 R CB 0.919 31.286 30.300 0.111 0.000 1.233 239 R HN 0.246 nan 8.270 nan 0.000 0.464 240 I N 2.716 123.331 120.570 0.074 0.000 2.378 240 I HA 0.399 4.569 4.170 0.000 0.000 0.291 240 I C -0.323 175.814 176.117 0.033 0.000 0.992 240 I CA -0.981 60.344 61.300 0.041 0.000 1.154 240 I CB 1.985 40.014 38.000 0.047 0.000 1.315 240 I HN 0.442 nan 8.210 nan 0.000 0.448 241 I N 5.440 126.019 120.570 0.016 0.000 2.354 241 I HA 0.220 4.390 4.170 0.000 0.000 0.286 241 I C 0.669 176.787 176.117 0.001 0.000 1.007 241 I CA -0.506 60.803 61.300 0.016 0.000 1.167 241 I CB 1.654 39.666 38.000 0.020 0.000 1.320 241 I HN 0.609 nan 8.210 nan 0.000 0.458 242 T N 2.878 117.436 114.554 0.007 0.000 2.860 242 T HA 0.217 4.567 4.350 0.000 0.000 0.299 242 T C -1.786 172.924 174.700 0.017 0.000 1.045 242 T CA -1.368 60.726 62.100 -0.011 0.000 1.071 242 T CB 1.019 69.871 68.868 -0.026 0.000 0.985 242 T HN 0.296 nan 8.240 nan 0.000 0.537 243 P HA -0.076 nan 4.420 nan 0.000 0.219 243 P C 1.039 178.453 177.300 0.188 0.000 1.146 243 P CA 1.071 64.211 63.100 0.065 0.000 0.808 243 P CB -0.053 31.670 31.700 0.038 0.000 0.779 244 H N -1.723 117.336 119.070 -0.018 0.000 2.547 244 H HA 0.252 4.808 4.556 0.000 0.000 0.272 244 H C 1.554 176.878 175.328 -0.007 0.000 0.989 244 H CA 0.887 56.928 56.048 -0.012 0.000 1.214 244 H CB -0.517 29.236 29.762 -0.014 0.000 1.389 244 H HN 0.133 nan 8.280 nan 0.000 0.577 245 G N 0.637 109.503 108.800 0.110 0.000 2.131 245 G HA2 -0.224 3.736 3.960 0.000 0.000 0.201 245 G HA3 -0.224 3.736 3.960 0.000 0.000 0.201 245 G C 0.448 175.378 174.900 0.049 0.000 1.000 245 G CA 0.117 45.251 45.100 0.058 0.000 0.680 245 G HN 0.524 nan 8.290 nan 0.000 0.514 246 I N -1.307 119.295 120.570 0.055 0.000 2.441 246 I HA 0.450 4.620 4.170 0.000 0.000 0.287 246 I C -0.253 175.884 176.117 0.033 0.000 1.049 246 I CA -0.623 60.700 61.300 0.040 0.000 1.381 246 I CB 0.749 38.771 38.000 0.037 0.000 1.409 246 I HN 0.010 nan 8.210 nan 0.000 0.523 247 N N 7.752 126.470 118.700 0.029 0.000 2.419 247 N HA 0.402 5.143 4.740 0.000 0.000 0.264 247 N C -0.818 174.704 175.510 0.020 0.000 1.031 247 N CA -0.396 52.671 53.050 0.029 0.000 0.951 247 N CB 1.756 40.261 38.487 0.030 0.000 1.101 247 N HN 0.580 nan 8.380 nan 0.000 0.488 248 I N 3.195 123.780 120.570 0.024 0.000 2.307 248 I HA 0.201 4.371 4.170 0.000 0.000 0.289 248 I C 0.057 176.165 176.117 -0.014 0.000 1.021 248 I CA -0.577 60.715 61.300 -0.013 0.000 1.224 248 I CB 0.987 39.003 38.000 0.026 0.000 1.376 248 I HN 0.264 nan 8.210 nan 0.000 0.470 249 M N 6.149 125.732 119.600 -0.028 0.000 2.217 249 M HA 0.255 4.735 4.480 0.000 0.000 0.354 249 M C 0.478 176.797 176.300 0.031 0.000 1.225 249 M CA 0.518 55.832 55.300 0.022 0.000 1.137 249 M CB 0.884 33.504 32.600 0.034 0.000 1.576 249 M HN 0.530 nan 8.290 nan 0.000 0.461 250 L N 0.502 121.804 121.223 0.133 0.000 2.600 250 L HA 0.331 4.672 4.340 0.000 0.000 0.213 250 L C 0.028 177.053 176.870 0.258 0.000 1.045 250 L CA 0.217 55.222 54.840 0.275 0.000 0.863 250 L CB 0.381 42.623 42.059 0.304 0.000 1.189 250 L HN 0.587 nan 8.230 nan 0.000 0.484 251 T N -0.245 114.415 114.554 0.177 0.000 3.172 251 T HA 0.311 4.661 4.350 0.000 0.000 0.320 251 T C -0.523 174.243 174.700 0.110 0.000 1.085 251 T CA -0.715 61.464 62.100 0.131 0.000 1.052 251 T CB 2.211 71.138 68.868 0.098 0.000 1.107 251 T HN -0.133 nan 8.240 nan 0.000 0.458 252 N N 1.392 120.140 118.700 0.080 0.000 2.271 252 N HA 0.639 5.380 4.740 0.000 0.000 0.276 252 N C 1.120 176.633 175.510 0.006 0.000 1.292 252 N CA 0.428 53.507 53.050 0.049 0.000 0.934 252 N CB -0.345 38.164 38.487 0.036 0.000 1.037 252 N HN 1.024 nan 8.380 nan 0.000 0.483 262 N N 0.604 119.347 118.700 0.071 0.000 2.171 262 N HA -0.101 4.639 4.740 0.000 0.000 0.184 262 N C 1.906 177.401 175.510 -0.024 0.000 1.021 262 N CA 1.289 54.339 53.050 -0.000 0.000 0.854 262 N CB -0.173 38.305 38.487 -0.015 0.000 0.994 262 N HN 0.479 nan 8.380 nan 0.000 0.426 263 G N 2.059 110.842 108.800 -0.029 0.000 2.491 263 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 263 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 263 G C 1.538 176.398 174.900 -0.067 0.000 1.180 263 G CA 0.815 45.887 45.100 -0.047 0.000 0.774 263 G HN 0.330 nan 8.290 nan 0.000 0.562 264 L N 0.623 121.788 121.223 -0.097 0.000 2.043 264 L HA -0.116 4.224 4.340 0.000 0.000 0.212 264 L C 2.933 179.733 176.870 -0.118 0.000 1.075 264 L CA 1.612 56.362 54.840 -0.149 0.000 0.752 264 L CB -0.340 41.556 42.059 -0.271 0.000 0.891 264 L HN 0.099 nan 8.230 nan 0.000 0.432 265 V N 0.004 119.873 119.914 -0.075 0.000 2.407 265 V HA -0.226 3.894 4.120 0.000 0.000 0.248 265 V C 2.616 178.687 176.094 -0.037 0.000 1.055 265 V CA 1.754 64.031 62.300 -0.039 0.000 1.049 265 V CB -1.611 30.204 31.823 -0.012 0.000 0.662 265 V HN 0.670 nan 8.190 nan 0.000 0.455 266 G N -0.389 108.385 108.800 -0.043 0.000 2.446 266 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 266 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 266 G C 1.523 176.400 174.900 -0.037 0.000 1.168 266 G CA 1.135 46.210 45.100 -0.042 0.000 0.771 266 G HN 0.513 nan 8.290 nan 0.000 0.551 267 E N 0.110 120.284 120.200 -0.043 0.000 2.152 267 E HA 0.068 4.418 4.350 0.000 0.000 0.192 267 E C 2.605 179.191 176.600 -0.022 0.000 0.983 267 E CA 0.301 56.680 56.400 -0.035 0.000 0.818 267 E CB -0.271 29.400 29.700 -0.048 0.000 0.758 267 E HN 0.447 nan 8.360 nan 0.000 0.467 268 L N -0.112 121.093 121.223 -0.030 0.000 2.056 268 L HA -0.124 4.216 4.340 0.000 0.000 0.207 268 L C 2.358 179.240 176.870 0.019 0.000 1.078 268 L CA 1.034 55.869 54.840 -0.009 0.000 0.749 268 L CB -0.451 41.599 42.059 -0.016 0.000 0.901 268 L HN 0.206 nan 8.230 nan 0.000 0.433 269 I N 0.070 120.647 120.570 0.011 0.000 2.226 269 I HA -0.310 3.860 4.170 0.000 0.000 0.245 269 I C 2.651 178.805 176.117 0.061 0.000 1.100 269 I CA 1.424 62.740 61.300 0.027 0.000 1.374 269 I CB -0.164 37.831 38.000 -0.007 0.000 1.057 269 I HN 0.339 nan 8.210 nan 0.000 0.413 270 E N 1.026 121.247 120.200 0.034 0.000 2.072 270 E HA -0.219 4.131 4.350 0.000 0.000 0.191 270 E C 2.412 179.074 176.600 0.103 0.000 0.985 270 E CA 0.965 57.404 56.400 0.064 0.000 0.801 270 E CB 0.064 29.775 29.700 0.017 0.000 0.750 270 E HN 0.294 nan 8.360 nan 0.000 0.452 271 R N 0.289 120.824 120.500 0.058 0.000 2.080 271 R HA -0.129 4.211 4.340 0.000 0.000 0.236 271 R C 2.240 178.581 176.300 0.067 0.000 1.137 271 R CA 1.532 57.657 56.100 0.042 0.000 0.943 271 R CB -0.508 29.806 30.300 0.024 0.000 0.846 271 R HN 0.246 nan 8.270 nan 0.000 0.431 272 N N 0.415 119.184 118.700 0.115 0.000 2.094 272 N HA -0.208 4.532 4.740 0.000 0.000 0.191 272 N C 1.489 177.126 175.510 0.213 0.000 1.023 272 N CA 1.290 54.455 53.050 0.191 0.000 0.857 272 N CB -0.410 38.154 38.487 0.130 0.000 1.013 272 N HN 0.133 nan 8.380 nan 0.000 0.426 273 F N 1.319 121.289 119.950 0.035 0.000 2.259 273 F HA -0.058 4.469 4.527 0.000 0.000 0.298 273 F C 2.409 178.201 175.800 -0.013 0.000 1.088 273 F CA 0.902 58.914 58.000 0.021 0.000 1.358 273 F CB -0.100 38.905 39.000 0.007 0.000 1.040 273 F HN -0.026 nan 8.300 nan 0.000 0.505 274 Q N 0.083 119.911 119.800 0.046 0.000 2.291 274 Q HA -0.108 4.232 4.340 0.000 0.000 0.205 274 Q C 2.202 178.088 176.000 -0.191 0.000 0.970 274 Q CA 1.372 57.140 55.803 -0.058 0.000 0.876 274 Q CB -0.085 28.650 28.738 -0.006 0.000 0.935 274 Q HN 0.385 nan 8.270 nan 0.000 0.455 275 R N -2.161 118.168 120.500 -0.284 0.000 2.191 275 R HA 0.068 4.408 4.340 0.000 0.000 0.196 275 R C 0.589 176.522 176.300 -0.611 0.000 0.991 275 R CA 0.447 56.231 56.100 -0.526 0.000 1.075 275 R CB 0.449 30.252 30.300 -0.827 0.000 1.040 275 R HN 0.246 nan 8.270 nan 0.000 0.526 276 Y N -1.416 118.810 120.300 -0.124 0.000 2.500 276 Y HA 0.382 4.932 4.550 0.000 0.000 0.246 276 Y C 1.214 177.002 175.900 -0.186 0.000 1.146 276 Y CA 0.139 58.168 58.100 -0.118 0.000 1.230 276 Y CB 1.259 39.658 38.460 -0.101 0.000 1.214 276 Y HN 0.252 nan 8.280 nan 0.000 0.526 277 G N 0.820 109.467 108.800 -0.255 0.000 2.175 277 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 277 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 277 G C -0.215 174.494 174.900 -0.319 0.000 0.979 277 G CA 0.558 45.319 45.100 -0.566 0.000 0.663 277 G HN 0.180 nan 8.290 nan 0.000 0.533 278 V N 0.284 120.198 119.914 0.001 0.000 2.604 278 V HA 0.495 4.615 4.120 0.000 0.000 0.305 278 V C -0.543 175.724 176.094 0.289 0.000 1.043 278 V CA -0.996 61.412 62.300 0.181 0.000 0.888 278 V CB 2.045 33.919 31.823 0.085 0.000 0.995 278 V HN 0.021 nan 8.190 nan 0.000 0.429 279 P HA -0.000 nan 4.420 nan 0.000 0.216 279 P C 0.088 177.444 177.300 0.094 0.000 1.153 279 P CA 1.014 64.228 63.100 0.190 0.000 0.844 279 P CB 0.659 32.411 31.700 0.086 0.000 0.787 280 L N -0.637 120.626 121.223 0.067 0.000 2.386 280 L HA 0.340 4.680 4.340 0.000 0.000 0.271 280 L C 1.453 178.317 176.870 -0.010 0.000 0.993 280 L CA -0.792 54.066 54.840 0.030 0.000 0.819 280 L CB 2.479 44.569 42.059 0.050 0.000 1.294 280 L HN -0.243 nan 8.230 nan 0.000 0.414 281 L N 3.024 124.196 121.223 -0.083 0.000 2.477 281 L HA 0.205 4.546 4.340 0.000 0.000 0.220 281 L C -0.281 176.606 176.870 0.028 0.000 1.106 281 L CA 0.532 55.256 54.840 -0.194 0.000 0.851 281 L CB 0.264 41.908 42.059 -0.691 0.000 0.994 281 L HN 0.375 nan 8.230 nan 0.000 0.462 282 L N -0.595 120.705 121.223 0.129 0.000 2.438 282 L HA 0.379 4.720 4.340 0.000 0.000 0.270 282 L C -0.319 176.707 176.870 0.261 0.000 0.972 282 L CA 0.132 55.112 54.840 0.234 0.000 0.831 282 L CB 1.763 44.036 42.059 0.356 0.000 1.273 282 L HN -0.109 nan 8.230 nan 0.000 0.405 283 S N 1.252 117.079 115.700 0.213 0.000 2.632 283 S HA 0.636 5.106 4.470 0.000 0.000 0.271 283 S C 0.087 174.855 174.600 0.279 0.000 1.260 283 S CA -0.334 57.989 58.200 0.206 0.000 1.010 283 S CB 1.358 64.647 63.200 0.147 0.000 0.965 283 S HN 0.572 nan 8.310 nan 0.000 0.534 284 T N 3.111 117.832 114.554 0.277 0.000 2.833 284 T HA 0.491 4.842 4.350 0.000 0.000 0.297 284 T C -0.955 173.879 174.700 0.224 0.000 1.015 284 T CA -0.556 61.735 62.100 0.319 0.000 0.963 284 T CB 0.372 69.482 68.868 0.404 0.000 0.955 284 T HN 0.115 nan 8.240 nan 0.000 0.449 285 L N 2.651 124.010 121.223 0.227 0.000 2.332 285 L HA 0.590 4.930 4.340 0.000 0.000 0.269 285 L C 0.889 177.880 176.870 0.201 0.000 1.016 285 L CA -0.663 54.309 54.840 0.220 0.000 0.809 285 L CB 1.000 43.219 42.059 0.265 0.000 1.280 285 L HN 0.586 nan 8.230 nan 0.000 0.447 286 T N 0.290 114.947 114.554 0.171 0.000 2.901 286 T HA 0.166 4.516 4.350 0.000 0.000 0.301 286 T C 0.603 175.352 174.700 0.083 0.000 1.012 286 T CA -0.143 62.015 62.100 0.098 0.000 1.135 286 T CB 0.375 69.292 68.868 0.082 0.000 0.936 286 T HN 0.483 nan 8.240 nan 0.000 0.539 287 N N 0.977 119.606 118.700 -0.117 0.000 2.365 287 N HA 0.295 5.035 4.740 0.000 0.000 0.257 287 N C 0.152 175.594 175.510 -0.113 0.000 1.287 287 N CA 0.101 53.010 53.050 -0.235 0.000 0.882 287 N CB 0.140 38.159 38.487 -0.781 0.000 1.250 287 N HN 1.089 nan 8.380 nan 0.000 0.507 288 G N 1.182 109.956 108.800 -0.045 0.000 2.698 288 G HA2 -0.122 3.838 3.960 0.000 0.000 0.360 288 G HA3 -0.122 3.838 3.960 0.000 0.000 0.360 288 G C -0.922 173.961 174.900 -0.029 0.000 1.005 288 G CA -0.653 44.429 45.100 -0.030 0.000 1.293 288 G HN 0.185 nan 8.290 nan 0.000 0.590 289 L N 1.351 122.563 121.223 -0.018 0.000 2.326 289 L HA 0.528 4.868 4.340 0.000 0.000 0.278 289 L C 0.651 177.508 176.870 -0.021 0.000 1.092 289 L CA -0.951 53.880 54.840 -0.016 0.000 0.810 289 L CB 1.101 43.151 42.059 -0.016 0.000 1.153 289 L HN 0.331 nan 8.230 nan 0.000 0.439 290 L N 5.271 126.483 121.223 -0.018 0.000 2.282 290 L HA 0.345 4.686 4.340 0.000 0.000 0.287 290 L C -0.197 176.659 176.870 -0.024 0.000 1.075 290 L CA 0.526 55.354 54.840 -0.020 0.000 0.839 290 L CB 0.265 42.315 42.059 -0.016 0.000 1.219 290 L HN 0.381 nan 8.230 nan 0.000 0.434 291 I N 2.757 123.309 120.570 -0.031 0.000 2.355 291 I HA 0.459 4.629 4.170 0.000 0.000 0.288 291 I C 0.761 176.857 176.117 -0.035 0.000 0.999 291 I CA -0.297 60.977 61.300 -0.042 0.000 1.163 291 I CB 1.512 39.473 38.000 -0.065 0.000 1.316 291 I HN 0.581 nan 8.210 nan 0.000 0.454 292 G N 7.082 115.866 108.800 -0.027 0.000 2.343 292 G HA2 0.745 4.705 3.960 0.000 0.000 0.319 292 G HA3 0.745 4.705 3.960 0.000 0.000 0.319 292 G C -0.527 174.363 174.900 -0.018 0.000 1.126 292 G CA -0.361 44.728 45.100 -0.019 0.000 0.889 292 G HN 0.585 nan 8.290 nan 0.000 0.457 293 I N 2.566 123.126 120.570 -0.017 0.000 2.641 293 I HA 0.191 4.361 4.170 0.000 0.000 0.275 293 I C 0.603 176.718 176.117 -0.003 0.000 1.129 293 I CA -0.716 60.577 61.300 -0.012 0.000 1.094 293 I CB 1.335 39.319 38.000 -0.026 0.000 1.232 293 I HN 0.541 nan 8.210 nan 0.000 0.503 294 T N 0.410 114.967 114.554 0.004 0.000 2.816 294 T HA 0.726 5.076 4.350 0.000 0.000 0.282 294 T C 0.408 175.114 174.700 0.010 0.000 0.993 294 T CA -0.407 61.696 62.100 0.005 0.000 0.994 294 T CB 1.516 70.388 68.868 0.007 0.000 1.025 294 T HN 0.527 nan 8.240 nan 0.000 0.529 295 S N -0.042 115.663 115.700 0.009 0.000 2.690 295 S HA 0.804 5.274 4.470 0.000 0.000 0.291 295 S C 0.651 175.258 174.600 0.012 0.000 1.138 295 S CA -0.612 57.594 58.200 0.010 0.000 1.013 295 S CB 0.168 63.372 63.200 0.007 0.000 1.053 295 S HN 2.115 nan 8.310 nan 0.000 0.539 311 G N 0.681 109.482 108.800 0.001 0.000 3.163 311 G HA2 -0.355 3.605 3.960 0.000 0.000 0.227 311 G HA3 -0.355 3.605 3.960 0.000 0.000 0.227 311 G C 0.998 175.899 174.900 0.001 0.000 1.300 311 G CA 1.708 46.809 45.100 0.001 0.000 0.867 311 G HN 1.722 nan 8.290 nan 0.000 0.533 312 D N -0.175 120.226 120.400 0.001 0.000 2.296 312 D HA 0.184 4.824 4.640 0.000 0.000 0.248 312 D C 2.596 178.897 176.300 0.001 0.000 1.162 312 D CA 2.744 56.745 54.000 0.001 0.000 0.956 312 D CB -1.399 39.402 40.800 0.002 0.000 1.011 312 D HN 1.318 nan 8.370 nan 0.000 0.404 313 Y N 0.886 121.187 120.300 0.002 0.000 2.226 313 Y HA -0.324 4.227 4.550 0.000 0.000 0.259 313 Y C 2.702 178.603 175.900 0.001 0.000 1.310 313 Y CA 3.127 61.228 58.100 0.002 0.000 1.067 313 Y CB -1.653 36.808 38.460 0.002 0.000 0.876 313 Y HN 0.266 nan 8.280 nan 0.000 0.519 314 L N 0.070 121.293 121.223 0.001 0.000 2.197 314 L HA -0.176 4.164 4.340 0.000 0.000 0.215 314 L C 2.270 179.140 176.870 0.001 0.000 1.095 314 L CA 2.511 57.352 54.840 0.001 0.000 0.764 314 L CB -0.718 41.341 42.059 0.001 0.000 0.897 314 L HN 0.543 nan 8.230 nan 0.000 0.436 315 L N -1.419 119.804 121.223 0.001 0.000 2.156 315 L HA -0.084 4.256 4.340 0.000 0.000 0.208 315 L C 2.347 179.218 176.870 0.001 0.000 1.095 315 L CA 1.760 56.600 54.840 0.001 0.000 0.770 315 L CB -0.395 41.665 42.059 0.001 0.000 0.914 315 L HN 0.427 nan 8.230 nan 0.000 0.439 316 M N -0.736 118.865 119.600 0.001 0.000 2.067 316 M HA -0.260 4.220 4.480 0.000 0.000 0.260 316 M C 2.209 178.510 176.300 0.001 0.000 1.069 316 M CA 1.847 57.147 55.300 0.001 0.000 1.117 316 M CB -0.308 32.293 32.600 0.001 0.000 1.334 316 M HN 0.312 nan 8.290 nan 0.000 0.407 317 Q N -0.293 119.508 119.800 0.001 0.000 2.118 317 Q HA -0.259 4.081 4.340 0.000 0.000 0.211 317 Q C 2.088 178.088 176.000 0.001 0.000 0.998 317 Q CA 2.211 58.015 55.803 0.001 0.000 0.872 317 Q CB -0.656 28.083 28.738 0.001 0.000 0.925 317 Q HN 0.534 nan 8.270 nan 0.000 0.414 318 L N -0.532 120.692 121.223 0.001 0.000 2.027 318 L HA -0.179 4.161 4.340 0.000 0.000 0.206 318 L C 2.534 179.404 176.870 0.001 0.000 1.074 318 L CA 0.629 55.470 54.840 0.001 0.000 0.745 318 L CB -0.371 41.689 42.059 0.001 0.000 0.898 318 L HN 0.336 nan 8.230 nan 0.000 0.433 319 M N -0.169 119.432 119.600 0.001 0.000 2.084 319 M HA -0.184 4.297 4.480 0.000 0.000 0.259 319 M C 0.962 177.262 176.300 0.000 0.000 1.072 319 M CA 1.936 57.236 55.300 0.000 0.000 1.107 319 M CB -0.759 31.841 32.600 0.000 0.000 1.299 319 M HN 0.160 nan 8.290 nan 0.000 0.413 320 R N -0.463 120.037 120.500 0.001 0.000 2.583 320 R HA 0.233 4.573 4.340 0.000 0.000 0.282 320 R C -0.139 176.161 176.300 0.001 0.000 1.288 320 R CA 0.032 56.132 56.100 0.001 0.000 1.415 320 R CB 0.539 30.839 30.300 0.000 0.000 1.331 320 R HN 0.411 nan 8.270 nan 0.000 0.719 321 Q N -1.337 118.463 119.800 0.001 0.000 1.932 321 Q HA 0.128 4.468 4.340 0.000 0.000 0.191 321 Q C 0.742 176.743 176.000 0.001 0.000 0.777 321 Q CA -0.072 55.731 55.803 0.001 0.000 0.953 321 Q CB 1.234 29.973 28.738 0.001 0.000 1.231 321 Q HN 0.158 nan 8.270 nan 0.000 0.418 322 S N 1.312 117.012 115.700 0.001 0.000 2.460 322 S HA -0.185 4.285 4.470 0.000 0.000 0.241 322 S C 1.245 175.845 174.600 0.001 0.000 1.051 322 S CA 2.024 60.224 58.200 0.001 0.000 1.223 322 S CB -0.453 62.748 63.200 0.001 0.000 1.160 322 S HN 0.605 nan 8.310 nan 0.000 0.424 323 G N 1.413 110.214 108.800 0.001 0.000 3.161 323 G HA2 0.521 4.481 3.960 0.000 0.000 0.293 323 G HA3 0.521 4.481 3.960 0.000 0.000 0.293 323 G C -0.596 174.304 174.900 0.001 0.000 0.893 323 G CA -0.249 44.851 45.100 0.001 0.000 1.756 323 G HN 0.401 nan 8.290 nan 0.000 0.549 324 M N 0.954 120.555 119.600 0.001 0.000 2.501 324 M HA 0.456 4.936 4.480 0.000 0.000 0.293 324 M C 0.622 176.923 176.300 0.001 0.000 1.192 324 M CA -0.757 54.544 55.300 0.001 0.000 0.886 324 M CB 2.439 35.039 32.600 0.001 0.000 1.710 324 M HN 0.413 nan 8.290 nan 0.000 0.457 325 G N 1.562 110.363 108.800 0.001 0.000 2.491 325 G HA2 0.295 4.255 3.960 0.000 0.000 0.242 325 G HA3 0.295 4.255 3.960 0.000 0.000 0.242 325 G C 0.771 175.672 174.900 0.001 0.000 1.266 325 G CA -0.487 44.614 45.100 0.001 0.000 0.844 325 G HN 0.916 nan 8.290 nan 0.000 0.571 326 I N -0.833 119.738 120.570 0.001 0.000 2.876 326 I HA -0.023 4.147 4.170 0.000 0.000 0.264 326 I C 1.440 177.558 176.117 0.002 0.000 1.204 326 I CA 0.383 61.683 61.300 0.001 0.000 1.485 326 I CB -0.136 37.865 38.000 0.001 0.000 1.103 326 I HN 0.337 nan 8.210 nan 0.000 0.446 327 N N 1.319 120.020 118.700 0.002 0.000 2.270 327 N HA -0.164 4.576 4.740 0.000 0.000 0.181 327 N C 1.831 177.343 175.510 0.002 0.000 1.016 327 N CA 0.959 54.011 53.050 0.002 0.000 0.870 327 N CB -0.256 38.232 38.487 0.002 0.000 0.979 327 N HN 0.484 nan 8.380 nan 0.000 0.431 328 Q N 1.216 121.017 119.800 0.002 0.000 2.167 328 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 328 Q C 2.190 178.191 176.000 0.002 0.000 0.970 328 Q CA 0.886 56.690 55.803 0.002 0.000 0.855 328 Q CB 0.080 28.819 28.738 0.002 0.000 0.911 328 Q HN 0.416 nan 8.270 nan 0.000 0.438 329 V N -3.176 116.739 119.914 0.002 0.000 2.599 329 V HA -0.036 4.085 4.120 0.000 0.000 0.245 329 V C 2.239 178.335 176.094 0.002 0.000 1.046 329 V CA 0.990 63.291 62.300 0.002 0.000 1.065 329 V CB -0.765 31.058 31.823 0.002 0.000 0.703 329 V HN 0.009 nan 8.190 nan 0.000 0.464 330 V N 1.568 121.483 119.914 0.002 0.000 2.379 330 V HA -0.146 3.974 4.120 0.000 0.000 0.245 330 V C 2.691 178.787 176.094 0.002 0.000 1.044 330 V CA 2.289 64.590 62.300 0.002 0.000 1.036 330 V CB -1.164 30.660 31.823 0.002 0.000 0.664 330 V HN 0.543 nan 8.190 nan 0.000 0.453 331 N N 0.210 118.911 118.700 0.002 0.000 2.120 331 N HA -0.208 4.532 4.740 0.000 0.000 0.188 331 N C 1.956 177.468 175.510 0.003 0.000 1.024 331 N CA 1.616 54.667 53.050 0.003 0.000 0.852 331 N CB -0.291 38.197 38.487 0.003 0.000 1.003 331 N HN 0.474 nan 8.380 nan 0.000 0.424 332 Q N 1.402 121.204 119.800 0.003 0.000 2.020 332 Q HA 0.019 4.359 4.340 0.000 0.000 0.202 332 Q C 2.086 178.088 176.000 0.003 0.000 0.982 332 Q CA 1.221 57.026 55.803 0.003 0.000 0.838 332 Q CB -0.554 28.186 28.738 0.002 0.000 0.899 332 Q HN 0.390 nan 8.270 nan 0.000 0.423 333 I N -0.094 120.478 120.570 0.003 0.000 2.151 333 I HA -0.335 3.835 4.170 0.000 0.000 0.243 333 I C 2.269 178.388 176.117 0.004 0.000 1.080 333 I CA 1.250 62.552 61.300 0.003 0.000 1.339 333 I CB -0.388 37.614 38.000 0.003 0.000 1.039 333 I HN 0.239 nan 8.210 nan 0.000 0.409 334 L N -0.047 121.178 121.223 0.004 0.000 2.017 334 L HA -0.216 4.124 4.340 0.000 0.000 0.208 334 L C 2.846 179.719 176.870 0.005 0.000 1.073 334 L CA 1.379 56.221 54.840 0.004 0.000 0.745 334 L CB -0.514 41.547 42.059 0.004 0.000 0.894 334 L HN 0.169 nan 8.230 nan 0.000 0.432 335 R N -0.112 120.391 120.500 0.005 0.000 2.080 335 R HA -0.216 4.124 4.340 0.000 0.000 0.236 335 R C 1.957 178.261 176.300 0.006 0.000 1.137 335 R CA 1.971 58.075 56.100 0.006 0.000 0.943 335 R CB -0.423 29.880 30.300 0.005 0.000 0.846 335 R HN 0.275 nan 8.270 nan 0.000 0.431 336 D N 0.281 120.684 120.400 0.005 0.000 2.203 336 D HA -0.169 4.471 4.640 0.000 0.000 0.199 336 D C 1.689 177.992 176.300 0.006 0.000 0.997 336 D CA 1.269 55.272 54.000 0.005 0.000 0.863 336 D CB 0.061 40.864 40.800 0.004 0.000 0.928 336 D HN 0.139 nan 8.370 nan 0.000 0.458 337 K N -0.278 120.125 120.400 0.006 0.000 2.057 337 K HA -0.082 4.238 4.320 0.000 0.000 0.206 337 K C 2.061 178.667 176.600 0.009 0.000 1.050 337 K CA 1.333 57.625 56.287 0.007 0.000 0.935 337 K CB -0.151 32.352 32.500 0.006 0.000 0.715 337 K HN 0.168 nan 8.250 nan 0.000 0.439 338 S N 0.772 116.478 115.700 0.010 0.000 2.555 338 S HA -0.012 4.458 4.470 0.000 0.000 0.230 338 S C 1.609 176.218 174.600 0.015 0.000 0.978 338 S CA 0.554 58.762 58.200 0.013 0.000 0.934 338 S CB 0.043 63.251 63.200 0.013 0.000 0.766 338 S HN 0.154 nan 8.310 nan 0.000 0.533 339 K N 0.766 121.173 120.400 0.012 0.000 2.009 339 K HA 0.034 4.354 4.320 0.000 0.000 0.210 339 K C 0.729 177.336 176.600 0.013 0.000 1.049 339 K CA 1.040 57.334 56.287 0.011 0.000 0.929 339 K CB -0.384 32.121 32.500 0.008 0.000 0.714 339 K HN 0.493 nan 8.250 nan 0.000 0.440 340 I N 1.133 121.711 120.570 0.013 0.000 2.638 340 I HA 0.035 4.205 4.170 0.000 0.000 0.286 340 I C 0.286 176.417 176.117 0.022 0.000 1.088 340 I CA -0.556 60.753 61.300 0.015 0.000 1.397 340 I CB 1.184 39.191 38.000 0.012 0.000 1.414 340 I HN 0.077 nan 8.210 nan 0.000 0.566 341 A N 6.967 129.805 122.820 0.029 0.000 2.294 341 A HA 0.810 5.130 4.320 0.000 0.000 0.330 341 A C -2.358 175.254 177.584 0.047 0.000 1.133 341 A CA -1.364 50.700 52.037 0.046 0.000 0.836 341 A CB 0.441 19.479 19.000 0.063 0.000 1.190 341 A HN 0.549 nan 8.150 nan 0.000 0.492 342 P HA 0.485 nan 4.420 nan 0.000 0.278 342 P C -0.869 176.470 177.300 0.065 0.000 1.258 342 P CA -0.432 62.695 63.100 0.046 0.000 0.811 342 P CB 0.415 32.135 31.700 0.033 0.000 1.063 343 I N 0.466 121.066 120.570 0.050 0.000 2.533 343 I HA 0.093 4.263 4.170 0.000 0.000 0.284 343 I C 0.304 176.460 176.117 0.064 0.000 1.109 343 I CA 0.095 61.430 61.300 0.058 0.000 1.412 343 I CB 0.105 38.127 38.000 0.038 0.000 1.396 343 I HN -0.013 nan 8.210 nan 0.000 0.543 344 V N 7.221 127.198 119.914 0.106 0.000 2.444 344 V HA 0.469 4.589 4.120 0.000 0.000 0.294 344 V C -0.128 176.015 176.094 0.082 0.000 1.022 344 V CA -0.700 61.653 62.300 0.089 0.000 0.850 344 V CB 1.870 33.772 31.823 0.132 0.000 0.992 344 V HN 0.444 nan 8.190 nan 0.000 0.426 345 V N 6.208 126.139 119.914 0.028 0.000 2.555 345 V HA 0.515 4.636 4.120 0.000 0.000 0.302 345 V C -0.228 175.858 176.094 -0.013 0.000 1.038 345 V CA -0.487 61.819 62.300 0.010 0.000 0.887 345 V CB 2.091 33.917 31.823 0.005 0.000 0.991 345 V HN 0.707 nan 8.190 nan 0.000 0.434 346 I N 5.001 125.553 120.570 -0.030 0.000 2.307 346 I HA 0.412 4.582 4.170 0.000 0.000 0.287 346 I C 0.421 176.519 176.117 -0.032 0.000 1.054 346 I CA -0.521 60.758 61.300 -0.036 0.000 1.218 346 I CB 0.976 38.951 38.000 -0.042 0.000 1.398 346 I HN 0.533 nan 8.210 nan 0.000 0.475 347 R N 4.933 125.423 120.500 -0.016 0.000 2.694 347 R HA 0.064 4.404 4.340 0.000 0.000 0.268 347 R C 0.377 176.682 176.300 0.009 0.000 1.061 347 R CA -0.289 55.808 56.100 -0.005 0.000 1.133 347 R CB 0.368 30.666 30.300 -0.003 0.000 1.020 347 R HN 0.532 nan 8.270 nan 0.000 0.475 348 E N 1.413 121.626 120.200 0.022 0.000 2.437 348 E HA 0.042 4.392 4.350 0.000 0.000 0.263 348 E C 0.532 177.167 176.600 0.057 0.000 1.030 348 E CA 0.747 57.179 56.400 0.053 0.000 0.934 348 E CB 0.404 30.140 29.700 0.060 0.000 0.943 348 E HN 0.738 nan 8.360 nan 0.000 0.444 349 G N 2.334 111.197 108.800 0.106 0.000 2.217 349 G HA2 -0.280 3.680 3.960 0.000 0.000 0.246 349 G HA3 -0.280 3.680 3.960 0.000 0.000 0.246 349 G C 0.251 175.181 174.900 0.050 0.000 0.990 349 G CA 0.211 45.349 45.100 0.063 0.000 0.627 349 G HN 0.641 nan 8.290 nan 0.000 0.522 350 S N 0.366 116.099 115.700 0.055 0.000 2.558 350 S HA 0.487 4.957 4.470 0.000 0.000 0.288 350 S C 0.575 175.205 174.600 0.049 0.000 1.318 350 S CA 0.154 58.373 58.200 0.031 0.000 1.056 350 S CB 1.139 64.352 63.200 0.021 0.000 0.853 350 S HN 0.569 nan 8.310 nan 0.000 0.505 351 R N 1.515 122.013 120.500 -0.003 0.000 2.407 351 R HA 0.718 5.059 4.340 0.000 0.000 0.303 351 R C -1.213 175.012 176.300 -0.125 0.000 0.981 351 R CA -0.293 55.778 56.100 -0.048 0.000 0.905 351 R CB 1.156 31.400 30.300 -0.093 0.000 1.099 351 R HN 0.426 nan 8.270 nan 0.000 0.459 352 V N 4.294 124.092 119.914 -0.193 0.000 3.049 352 V HA 0.505 4.625 4.120 0.000 0.000 0.309 352 V C -1.414 174.473 176.094 -0.345 0.000 1.148 352 V CA -0.751 61.441 62.300 -0.179 0.000 0.990 352 V CB 2.051 33.866 31.823 -0.014 0.000 1.039 352 V HN 0.573 nan 8.190 nan 0.000 0.430 353 F N 4.169 124.135 119.950 0.026 0.000 2.427 353 F HA 0.597 5.124 4.527 0.000 0.000 0.346 353 F C 0.302 176.101 175.800 -0.001 0.000 1.120 353 F CA -0.585 57.417 58.000 0.003 0.000 1.033 353 F CB 1.268 40.279 39.000 0.020 0.000 1.126 353 F HN 0.156 nan 8.300 nan 0.000 0.462 354 I N 2.584 123.216 120.570 0.102 0.000 2.315 354 I HA 0.271 4.441 4.170 0.000 0.000 0.291 354 I C 0.024 176.185 176.117 0.073 0.000 1.006 354 I CA -0.258 61.045 61.300 0.006 0.000 1.265 354 I CB 1.322 39.136 38.000 -0.310 0.000 1.387 354 I HN 0.476 nan 8.210 nan 0.000 0.475 355 S N 8.149 123.918 115.700 0.116 0.000 2.605 355 S HA 0.541 5.011 4.470 0.000 0.000 0.308 355 S C -2.636 172.036 174.600 0.120 0.000 1.113 355 S CA -1.627 56.634 58.200 0.102 0.000 1.049 355 S CB 1.403 64.657 63.200 0.091 0.000 1.001 355 S HN 0.194 nan 8.310 nan 0.000 0.480 356 P HA 0.285 nan 4.420 nan 0.000 0.271 356 P C -0.011 177.361 177.300 0.120 0.000 1.216 356 P CA -0.326 62.864 63.100 0.150 0.000 0.771 356 P CB 0.416 32.209 31.700 0.154 0.000 0.864 357 N N 0.393 119.164 118.700 0.118 0.000 2.398 357 N HA 0.045 4.785 4.740 0.000 0.000 0.188 357 N C -0.010 175.549 175.510 0.082 0.000 1.122 357 N CA 0.658 53.759 53.050 0.084 0.000 0.866 357 N CB 0.172 38.698 38.487 0.064 0.000 0.970 357 N HN 0.444 nan 8.380 nan 0.000 0.462 358 T N -0.816 113.811 114.554 0.121 0.000 2.843 358 T HA 0.202 4.552 4.350 0.000 0.000 0.302 358 T C -1.113 173.664 174.700 0.128 0.000 1.232 358 T CA -0.912 61.259 62.100 0.117 0.000 1.009 358 T CB 1.782 70.733 68.868 0.139 0.000 1.254 358 T HN -0.195 nan 8.240 nan 0.000 0.504 359 D N 1.257 121.709 120.400 0.087 0.000 2.488 359 D HA 0.235 4.875 4.640 0.000 0.000 0.238 359 D C -0.253 176.093 176.300 0.077 0.000 1.138 359 D CA 0.487 54.531 54.000 0.075 0.000 0.873 359 D CB 0.305 41.132 40.800 0.045 0.000 1.183 359 D HN 0.368 nan 8.370 nan 0.000 0.458 360 I N 2.365 122.976 120.570 0.068 0.000 2.389 360 I HA 0.230 4.400 4.170 0.000 0.000 0.288 360 I C -0.375 175.823 176.117 0.135 0.000 0.999 360 I CA -1.054 60.199 61.300 -0.078 0.000 1.129 360 I CB 1.104 39.010 38.000 -0.158 0.000 1.288 360 I HN 0.132 nan 8.210 nan 0.000 0.444 361 F N 7.288 127.178 119.950 -0.100 0.000 2.408 361 F HA 0.534 5.061 4.527 0.000 0.000 0.344 361 F C -1.117 174.678 175.800 -0.010 0.000 1.112 361 F CA -0.688 57.333 58.000 0.035 0.000 1.096 361 F CB 0.717 39.710 39.000 -0.010 0.000 1.129 361 F HN 0.167 nan 8.300 nan 0.000 0.486 362 F N 7.768 127.127 119.950 -0.985 0.000 2.308 362 F HA 0.404 4.931 4.527 0.000 0.000 0.370 362 F C -2.044 173.127 175.800 -1.049 0.000 1.100 362 F CA -2.943 54.599 58.000 -0.765 0.000 1.108 362 F CB 0.266 39.011 39.000 -0.424 0.000 1.293 362 F HN 0.330 nan 8.300 nan 0.000 0.478 363 P HA 0.045 nan 4.420 nan 0.000 0.269 363 P C 0.100 177.309 177.300 -0.151 0.000 1.217 363 P CA -0.062 62.837 63.100 -0.335 0.000 0.783 363 P CB 1.072 32.738 31.700 -0.057 0.000 0.898 364 I N 2.732 123.275 120.570 -0.045 0.000 2.668 364 I HA 0.032 4.202 4.170 0.000 0.000 0.285 364 I C -1.386 174.727 176.117 -0.005 0.000 1.168 364 I CA -1.468 59.825 61.300 -0.011 0.000 1.424 364 I CB -0.650 37.364 38.000 0.022 0.000 1.377 364 I HN 0.227 nan 8.210 nan 0.000 0.560 365 P HA 0.080 nan 4.420 nan 0.000 0.267 365 P C -0.775 176.531 177.300 0.010 0.000 1.205 365 P CA -0.256 62.846 63.100 0.003 0.000 0.765 365 P CB 0.624 32.330 31.700 0.010 0.000 0.828 366 R N 2.696 123.203 120.500 0.010 0.000 2.343 366 R HA 0.197 4.537 4.340 0.000 0.000 0.320 366 R C -0.224 176.084 176.300 0.013 0.000 0.956 366 R CA -0.383 55.725 56.100 0.014 0.000 0.836 366 R CB 0.317 30.626 30.300 0.015 0.000 1.151 366 R HN 0.402 nan 8.270 nan 0.000 0.450 367 E N 3.479 123.688 120.200 0.014 0.000 2.210 367 E HA -0.328 4.022 4.350 0.000 0.000 0.201 367 E C -0.698 175.910 176.600 0.015 0.000 1.339 367 E CA 0.903 57.311 56.400 0.013 0.000 0.699 367 E CB -1.140 28.567 29.700 0.012 0.000 1.126 367 E HN 0.939 nan 8.360 nan 0.000 0.355 368 N N -0.741 117.969 118.700 0.017 0.000 2.741 368 N HA -0.226 4.514 4.740 0.000 0.000 0.251 368 N C -0.539 174.982 175.510 0.018 0.000 1.112 368 N CA 1.836 54.899 53.050 0.021 0.000 0.750 368 N CB -0.413 38.086 38.487 0.021 0.000 1.119 368 N HN 0.669 nan 8.380 nan 0.000 0.561 369 E N -0.320 119.887 120.200 0.013 0.000 2.256 369 E HA 0.594 4.944 4.350 0.000 0.000 0.268 369 E C -1.400 175.197 176.600 -0.005 0.000 0.877 369 E CA -0.776 55.628 56.400 0.007 0.000 0.757 369 E CB 1.660 31.365 29.700 0.009 0.000 1.183 369 E HN -0.009 nan 8.360 nan 0.000 0.418 370 V N 5.811 125.712 119.914 -0.021 0.000 2.443 370 V HA 0.386 4.506 4.120 0.000 0.000 0.293 370 V C -0.308 175.728 176.094 -0.096 0.000 1.021 370 V CA -0.615 61.648 62.300 -0.061 0.000 0.848 370 V CB 1.466 33.250 31.823 -0.066 0.000 0.998 370 V HN 0.676 nan 8.190 nan 0.000 0.424 371 I N 4.752 125.270 120.570 -0.087 0.000 2.287 371 I HA 0.498 4.668 4.170 0.000 0.000 0.290 371 I C 0.956 176.975 176.117 -0.163 0.000 1.069 371 I CA -0.137 61.116 61.300 -0.078 0.000 1.237 371 I CB 1.214 39.208 38.000 -0.009 0.000 1.418 371 I HN 0.706 nan 8.210 nan 0.000 0.481 372 A N 6.259 128.899 122.820 -0.299 0.000 2.445 372 A HA 0.286 4.606 4.320 0.000 0.000 0.242 372 A C 0.030 177.391 177.584 -0.372 0.000 1.075 372 A CA -0.043 51.656 52.037 -0.563 0.000 0.777 372 A CB 0.240 18.699 19.000 -0.902 0.000 1.013 372 A HN 0.733 nan 8.150 nan 0.000 0.493 373 E N 0.169 120.157 120.200 -0.353 0.000 2.187 373 E HA 0.460 4.810 4.350 0.000 0.000 0.268 373 E C -1.713 174.721 176.600 -0.275 0.000 0.896 373 E CA -0.139 56.194 56.400 -0.111 0.000 0.766 373 E CB 1.459 31.244 29.700 0.143 0.000 1.142 373 E HN 0.507 nan 8.360 nan 0.000 0.408 374 F N 3.281 123.224 119.950 -0.011 0.000 2.313 374 F HA 0.188 4.715 4.527 0.000 0.000 0.369 374 F C -0.159 175.643 175.800 0.004 0.000 1.109 374 F CA -0.939 57.005 58.000 -0.093 0.000 1.132 374 F CB 0.591 39.346 39.000 -0.408 0.000 1.291 374 F HN 0.230 nan 8.300 nan 0.000 0.496 375 L N 4.182 125.490 121.223 0.143 0.000 2.415 375 L HA 0.238 4.578 4.340 0.000 0.000 0.269 375 L C 0.484 177.421 176.870 0.110 0.000 1.244 375 L CA -0.035 54.871 54.840 0.112 0.000 1.113 375 L CB -1.706 40.387 42.059 0.057 0.000 1.352 375 L HN 0.679 nan 8.230 nan 0.000 0.433 376 K N 0.000 120.486 120.400 0.144 0.000 2.780 376 K HA 0.000 4.320 4.320 0.000 0.000 0.191 376 K CA 0.000 56.359 56.287 0.119 0.000 0.838 376 K CB 0.000 32.587 32.500 0.146 0.000 1.064 376 K HN 0.000 nan 8.250 nan 0.000 0.543