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 3g3u_1_A DATA FIRST_RESID 195 DATA SEQUENCE VRQTTKYWVH PDNITELKLI ILKHLPVLVF NTNKEFERED SAITSIYFDN DATA SEQUENCE ENLDLYYGRL RKDEGAEAHR LRWYGGMSTD TIFVERKTHR EDWTGEKSVK DATA SEQUENCE ARFALKERHV NDFLKGKYTV DQVFAKMRKE GKKPMNEIEN LEALASEIQY DATA SEQUENCE VMLKKKLRPV VRSFYNRTAF QLPGDARVRI SLDTELTMVR EDNFDGVDRT DATA SEQUENCE HKNWRRTDIG VDWPFKQLDD KDICRFPYAV LEVKLQTQLG QEPPEWVREL DATA SEQUENCE VGSHLVEPVP KFSKFIHGVA TLLNDKVDSI PFWLPQ 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 195 V HA 0.000 nan 4.120 nan 0.000 0.244 195 V C 0.000 176.092 176.094 -0.004 0.000 1.182 195 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 195 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 196 R N 5.289 125.788 120.500 -0.002 0.000 2.514 196 R HA 0.803 5.146 4.340 0.006 0.000 0.301 196 R C -0.851 175.448 176.300 -0.002 0.000 0.962 196 R CA -0.755 55.344 56.100 -0.000 0.000 0.882 196 R CB 2.278 32.581 30.300 0.005 0.000 1.143 196 R HN 0.782 nan 8.270 nan 0.000 0.452 197 Q N 2.026 121.823 119.800 -0.004 0.000 2.356 197 Q HA 0.335 4.678 4.340 0.006 0.000 0.270 197 Q C -1.403 174.596 176.000 -0.001 0.000 1.058 197 Q CA -0.700 55.100 55.803 -0.005 0.000 0.802 197 Q CB 2.848 31.578 28.738 -0.013 0.000 1.303 197 Q HN 0.768 nan 8.270 nan 0.000 0.444 198 T N 2.740 117.293 114.554 -0.002 0.000 2.812 198 T HA 0.568 4.922 4.350 0.006 0.000 0.282 198 T C -0.769 173.911 174.700 -0.033 0.000 0.990 198 T CA -0.512 61.587 62.100 -0.002 0.000 0.960 198 T CB 1.375 70.248 68.868 0.008 0.000 0.948 198 T HN 0.703 nan 8.240 nan 0.000 0.438 199 T N 0.695 115.221 114.554 -0.047 0.000 2.903 199 T HA 0.731 5.085 4.350 0.006 0.000 0.299 199 T C -1.125 173.397 174.700 -0.297 0.000 1.093 199 T CA -1.141 60.842 62.100 -0.196 0.000 1.002 199 T CB 1.883 70.617 68.868 -0.223 0.000 1.127 199 T HN 0.419 nan 8.240 nan 0.000 0.488 200 K N 1.072 121.150 120.400 -0.537 0.000 2.318 200 K HA 0.658 4.981 4.320 0.006 0.000 0.249 200 K C -1.594 174.543 176.600 -0.772 0.000 0.942 200 K CA -0.841 55.193 56.287 -0.422 0.000 0.808 200 K CB 2.063 34.467 32.500 -0.159 0.000 1.189 200 K HN 0.666 nan 8.250 nan 0.000 0.428 201 Y N -0.175 120.065 120.300 -0.101 0.000 2.553 201 Y HA 0.417 4.970 4.550 0.005 0.000 0.347 201 Y C -0.749 175.146 175.900 -0.007 0.000 1.019 201 Y CA -1.096 56.925 58.100 -0.131 0.000 1.032 201 Y CB 1.315 39.724 38.460 -0.085 0.000 1.284 201 Y HN 0.424 nan 8.280 nan 0.000 0.466 202 W N 1.458 122.720 121.300 -0.063 0.000 2.449 202 W HA 0.689 5.352 4.660 0.005 0.000 0.331 202 W C -1.091 175.360 176.519 -0.113 0.000 1.119 202 W CA -1.440 55.834 57.345 -0.118 0.000 1.240 202 W CB 1.331 30.675 29.460 -0.194 0.000 1.251 202 W HN 0.107 nan 8.180 nan 0.000 0.576 203 V N 3.318 123.312 119.914 0.133 0.000 2.447 203 V HA 0.085 4.209 4.120 0.006 0.000 0.292 203 V C 0.231 176.347 176.094 0.037 0.000 1.021 203 V CA -1.065 61.262 62.300 0.045 0.000 0.850 203 V CB 1.015 32.868 31.823 0.050 0.000 1.005 203 V HN 0.473 nan 8.190 nan 0.000 0.426 204 H N 7.398 126.402 119.070 -0.110 0.000 2.897 204 H HA 0.117 4.676 4.556 0.006 0.000 0.347 204 H C -1.817 173.539 175.328 0.047 0.000 1.068 204 H CA -1.084 54.945 56.048 -0.031 0.000 1.426 204 H CB 2.043 31.763 29.762 -0.069 0.000 1.410 204 H HN 0.317 nan 8.280 nan 0.000 0.597 205 P HA -0.139 nan 4.420 nan 0.000 0.218 205 P C 0.656 178.077 177.300 0.202 0.000 1.146 205 P CA 1.366 64.494 63.100 0.047 0.000 0.813 205 P CB 0.306 31.967 31.700 -0.065 0.000 0.778 206 D N -1.860 118.834 120.400 0.490 0.000 2.348 206 D HA -0.043 4.600 4.640 0.006 0.000 0.216 206 D C 0.958 177.333 176.300 0.125 0.000 0.970 206 D CA 0.767 54.917 54.000 0.250 0.000 0.889 206 D CB -0.486 40.397 40.800 0.137 0.000 0.912 206 D HN 0.142 nan 8.370 nan 0.000 0.524 207 N N -0.413 118.361 118.700 0.123 0.000 2.187 207 N HA 0.191 4.935 4.740 0.006 0.000 0.212 207 N C 1.467 176.989 175.510 0.020 0.000 1.152 207 N CA -0.108 52.962 53.050 0.032 0.000 0.872 207 N CB 0.796 39.268 38.487 -0.025 0.000 1.025 207 N HN 0.207 nan 8.380 nan 0.000 0.514 208 I N 0.605 121.204 120.570 0.048 0.000 2.233 208 I HA -0.218 3.956 4.170 0.006 0.000 0.243 208 I C 2.503 178.638 176.117 0.030 0.000 1.093 208 I CA 1.415 62.737 61.300 0.037 0.000 1.380 208 I CB -0.482 37.545 38.000 0.046 0.000 1.067 208 I HN 0.191 nan 8.210 nan 0.000 0.413 209 T N -1.158 113.417 114.554 0.035 0.000 2.674 209 T HA -0.273 4.080 4.350 0.006 0.000 0.265 209 T C 1.759 176.469 174.700 0.017 0.000 1.039 209 T CA 1.647 63.767 62.100 0.033 0.000 1.150 209 T CB -0.586 68.304 68.868 0.036 0.000 0.864 209 T HN 0.435 nan 8.240 nan 0.000 0.427 210 E N 0.510 120.716 120.200 0.009 0.000 2.097 210 E HA -0.180 4.174 4.350 0.006 0.000 0.196 210 E C 2.167 178.751 176.600 -0.026 0.000 1.000 210 E CA 1.347 57.744 56.400 -0.005 0.000 0.804 210 E CB -0.368 29.330 29.700 -0.003 0.000 0.740 210 E HN 0.489 nan 8.360 nan 0.000 0.454 211 L N 1.088 122.287 121.223 -0.039 0.000 2.093 211 L HA -0.126 4.218 4.340 0.006 0.000 0.208 211 L C 1.980 178.802 176.870 -0.081 0.000 1.085 211 L CA 1.828 56.629 54.840 -0.065 0.000 0.755 211 L CB -0.239 41.778 42.059 -0.071 0.000 0.904 211 L HN -0.006 nan 8.230 nan 0.000 0.435 212 K N -0.640 119.733 120.400 -0.045 0.000 2.057 212 K HA -0.120 4.204 4.320 0.006 0.000 0.207 212 K C 2.061 178.624 176.600 -0.061 0.000 1.049 212 K CA 1.670 57.931 56.287 -0.043 0.000 0.931 212 K CB -0.341 32.209 32.500 0.084 0.000 0.714 212 K HN 0.338 nan 8.250 nan 0.000 0.440 213 L N 0.901 122.107 121.223 -0.028 0.000 2.079 213 L HA -0.211 4.132 4.340 0.006 0.000 0.210 213 L C 2.330 179.158 176.870 -0.070 0.000 1.081 213 L CA 1.147 55.967 54.840 -0.034 0.000 0.752 213 L CB -0.511 41.537 42.059 -0.019 0.000 0.896 213 L HN 0.214 nan 8.230 nan 0.000 0.433 214 I N -0.169 120.363 120.570 -0.064 0.000 2.202 214 I HA -0.296 3.877 4.170 0.006 0.000 0.242 214 I C 2.438 178.507 176.117 -0.079 0.000 1.091 214 I CA 1.492 62.769 61.300 -0.037 0.000 1.368 214 I CB -0.185 37.833 38.000 0.029 0.000 1.058 214 I HN 0.163 nan 8.210 nan 0.000 0.410 215 I N 0.933 121.408 120.570 -0.158 0.000 2.179 215 I HA -0.277 3.897 4.170 0.006 0.000 0.242 215 I C 2.433 178.380 176.117 -0.284 0.000 1.088 215 I CA 1.342 62.470 61.300 -0.287 0.000 1.357 215 I CB -0.427 37.161 38.000 -0.686 0.000 1.051 215 I HN 0.264 nan 8.210 nan 0.000 0.409 216 L N -0.113 120.996 121.223 -0.190 0.000 2.362 216 L HA -0.064 4.280 4.340 0.006 0.000 0.219 216 L C 2.180 178.981 176.870 -0.114 0.000 1.134 216 L CA 1.536 56.369 54.840 -0.012 0.000 0.807 216 L CB -1.104 41.018 42.059 0.106 0.000 0.927 216 L HN 0.098 nan 8.230 nan 0.000 0.447 217 K N -0.673 119.587 120.400 -0.233 0.000 2.209 217 K HA -0.189 4.135 4.320 0.006 0.000 0.204 217 K C 1.402 177.655 176.600 -0.578 0.000 1.048 217 K CA 1.854 57.904 56.287 -0.395 0.000 0.940 217 K CB -0.097 32.106 32.500 -0.494 0.000 0.729 217 K HN 0.607 nan 8.250 nan 0.000 0.451 218 H N -1.497 117.288 119.070 -0.475 0.000 2.788 218 H HA 0.319 4.878 4.556 0.005 0.000 0.262 218 H C -0.408 174.760 175.328 -0.265 0.000 0.968 218 H CA -0.110 55.607 56.048 -0.553 0.000 1.218 218 H CB 0.812 29.796 29.762 -1.297 0.000 1.443 218 H HN -0.054 nan 8.280 nan 0.000 0.478 219 L N 1.416 122.620 121.223 -0.032 0.000 2.381 219 L HA 0.465 4.809 4.340 0.006 0.000 0.268 219 L C -2.541 174.427 176.870 0.164 0.000 0.997 219 L CA -2.378 52.530 54.840 0.113 0.000 0.818 219 L CB 2.565 44.762 42.059 0.230 0.000 1.310 219 L HN -0.083 nan 8.230 nan 0.000 0.416 220 P HA 0.230 nan 4.420 nan 0.000 0.276 220 P C -0.975 176.360 177.300 0.059 0.000 1.261 220 P CA -0.446 62.698 63.100 0.074 0.000 0.800 220 P CB 0.958 32.672 31.700 0.024 0.000 1.066 221 V N 2.011 121.897 119.914 -0.047 0.000 2.435 221 V HA 0.235 4.359 4.120 0.006 0.000 0.290 221 V C 0.370 176.344 176.094 -0.199 0.000 1.030 221 V CA -0.698 61.472 62.300 -0.217 0.000 0.881 221 V CB 0.975 32.625 31.823 -0.288 0.000 0.983 221 V HN 0.339 nan 8.190 nan 0.000 0.445 222 L N 5.899 126.970 121.223 -0.253 0.000 2.416 222 L HA 0.519 4.863 4.340 0.006 0.000 0.272 222 L C -0.049 176.473 176.870 -0.580 0.000 1.161 222 L CA -0.102 54.504 54.840 -0.390 0.000 0.845 222 L CB 1.106 42.938 42.059 -0.378 0.000 1.119 222 L HN 0.609 nan 8.230 nan 0.000 0.464 223 V N -0.445 119.063 119.914 -0.678 0.000 2.962 223 V HA 0.484 4.608 4.120 0.006 0.000 0.313 223 V C -0.486 175.180 176.094 -0.714 0.000 1.099 223 V CA -0.577 61.412 62.300 -0.518 0.000 0.971 223 V CB 2.022 33.817 31.823 -0.047 0.000 1.028 223 V HN 0.596 nan 8.190 nan 0.000 0.430 224 F N 0.619 120.603 119.950 0.058 0.000 2.706 224 F HA 0.462 5.003 4.527 0.023 0.000 0.313 224 F C 0.718 176.547 175.800 0.047 0.000 1.096 224 F CA -0.496 57.526 58.000 0.036 0.000 1.219 224 F CB 0.215 39.224 39.000 0.015 0.000 1.051 224 F HN 0.535 nan 8.300 nan 0.000 0.568 225 N N -0.617 118.182 118.700 0.166 0.000 2.405 225 N HA 0.168 4.912 4.740 0.006 0.000 0.299 225 N C 0.946 176.488 175.510 0.054 0.000 1.075 225 N CA -0.180 52.936 53.050 0.110 0.000 0.884 225 N CB 1.672 40.222 38.487 0.105 0.000 1.194 225 N HN -0.192 nan 8.380 nan 0.000 0.491 226 T N 0.352 114.930 114.554 0.041 0.000 2.915 226 T HA -0.107 4.247 4.350 0.006 0.000 0.269 226 T C 1.280 175.983 174.700 0.005 0.000 1.071 226 T CA 1.330 63.441 62.100 0.019 0.000 1.132 226 T CB -0.330 68.550 68.868 0.020 0.000 0.878 226 T HN 0.648 nan 8.240 nan 0.000 0.479 227 N N 0.941 119.644 118.700 0.004 0.000 2.461 227 N HA 0.006 4.749 4.740 0.006 0.000 0.188 227 N C 0.370 175.861 175.510 -0.031 0.000 1.134 227 N CA 0.224 53.265 53.050 -0.014 0.000 0.878 227 N CB -0.459 38.017 38.487 -0.018 0.000 0.972 227 N HN 0.388 nan 8.380 nan 0.000 0.456 228 K N -0.672 119.718 120.400 -0.016 0.000 3.088 228 K HA -0.214 4.110 4.320 0.006 0.000 0.273 228 K C -0.970 175.571 176.600 -0.098 0.000 1.111 228 K CA 0.960 57.236 56.287 -0.019 0.000 0.803 228 K CB -1.507 30.977 32.500 -0.027 0.000 1.226 228 K HN 0.594 nan 8.250 nan 0.000 0.485 229 E N 0.185 120.317 120.200 -0.113 0.000 2.202 229 E HA 0.543 4.896 4.350 0.006 0.000 0.272 229 E C -0.302 176.217 176.600 -0.135 0.000 0.951 229 E CA -0.893 55.343 56.400 -0.273 0.000 0.813 229 E CB 0.796 30.388 29.700 -0.180 0.000 1.151 229 E HN 0.136 nan 8.360 nan 0.000 0.398 230 F N -1.127 118.840 119.950 0.028 0.000 2.588 230 F HA 0.568 5.081 4.527 -0.022 0.000 0.310 230 F C -0.178 175.649 175.800 0.045 0.000 1.082 230 F CA -1.260 56.768 58.000 0.048 0.000 0.929 230 F CB 0.861 39.893 39.000 0.055 0.000 1.254 230 F HN 0.236 nan 8.300 nan 0.000 0.455 231 E N 1.096 121.474 120.200 0.297 0.000 2.239 231 E HA 0.384 4.738 4.350 0.006 0.000 0.261 231 E C 0.878 177.606 176.600 0.213 0.000 1.016 231 E CA -0.917 55.609 56.400 0.210 0.000 0.882 231 E CB 1.560 31.341 29.700 0.135 0.000 1.190 231 E HN 0.770 nan 8.360 nan 0.000 0.415 232 R N 0.972 121.567 120.500 0.159 0.000 2.113 232 R HA -0.242 4.102 4.340 0.006 0.000 0.244 232 R C 1.163 177.534 176.300 0.118 0.000 1.142 232 R CA 1.923 58.101 56.100 0.129 0.000 0.953 232 R CB -0.349 30.015 30.300 0.107 0.000 0.860 232 R HN 0.510 nan 8.270 nan 0.000 0.438 233 E N 0.553 120.829 120.200 0.128 0.000 2.347 233 E HA -0.123 4.230 4.350 0.006 0.000 0.196 233 E C 1.131 177.808 176.600 0.128 0.000 1.008 233 E CA 0.832 57.316 56.400 0.140 0.000 0.852 233 E CB -0.034 29.753 29.700 0.145 0.000 0.783 233 E HN 0.426 nan 8.360 nan 0.000 0.505 234 D N 0.306 120.781 120.400 0.126 0.000 2.182 234 D HA -0.100 4.543 4.640 0.006 0.000 0.201 234 D C 1.683 178.019 176.300 0.061 0.000 0.986 234 D CA 0.926 54.998 54.000 0.120 0.000 0.847 234 D CB -0.083 40.825 40.800 0.179 0.000 0.942 234 D HN -0.048 nan 8.370 nan 0.000 0.467 235 S N -0.257 115.450 115.700 0.011 0.000 2.527 235 S HA 0.166 4.639 4.470 0.006 0.000 0.222 235 S C 0.892 175.429 174.600 -0.105 0.000 0.985 235 S CA 0.056 58.222 58.200 -0.056 0.000 0.921 235 S CB 0.078 63.213 63.200 -0.108 0.000 0.772 235 S HN 0.322 nan 8.310 nan 0.000 0.529 236 A N 1.711 124.498 122.820 -0.055 0.000 2.488 236 A HA 0.492 4.816 4.320 0.006 0.000 0.249 236 A C -0.128 177.260 177.584 -0.326 0.000 1.083 236 A CA 0.197 52.157 52.037 -0.129 0.000 0.768 236 A CB -0.131 18.977 19.000 0.180 0.000 1.017 236 A HN 0.430 nan 8.150 nan 0.000 0.496 237 I N 2.189 122.350 120.570 -0.682 0.000 2.478 237 I HA 0.322 4.496 4.170 0.006 0.000 0.287 237 I C -0.385 175.190 176.117 -0.905 0.000 1.042 237 I CA -0.234 60.533 61.300 -0.889 0.000 1.067 237 I CB 2.453 39.819 38.000 -1.056 0.000 1.233 237 I HN 0.543 nan 8.210 nan 0.000 0.431 238 T N 3.823 117.826 114.554 -0.918 0.000 2.841 238 T HA 0.517 4.870 4.350 0.006 0.000 0.283 238 T C -0.442 173.851 174.700 -0.678 0.000 1.000 238 T CA -0.616 60.982 62.100 -0.837 0.000 0.977 238 T CB 1.714 69.747 68.868 -1.392 0.000 0.979 238 T HN 0.491 nan 8.240 nan 0.000 0.446 239 S N 2.728 118.230 115.700 -0.330 0.000 2.557 239 S HA 0.543 5.016 4.470 0.006 0.000 0.291 239 S C -0.647 173.922 174.600 -0.053 0.000 1.116 239 S CA -0.824 57.253 58.200 -0.205 0.000 0.992 239 S CB 0.913 63.940 63.200 -0.288 0.000 1.028 239 S HN 0.512 nan 8.310 nan 0.000 0.484 240 I N 3.430 124.054 120.570 0.089 0.000 2.306 240 I HA 0.278 4.452 4.170 0.006 0.000 0.288 240 I C -0.780 175.443 176.117 0.176 0.000 1.036 240 I CA -0.592 60.825 61.300 0.194 0.000 1.221 240 I CB -0.362 37.878 38.000 0.400 0.000 1.385 240 I HN 0.617 nan 8.210 nan 0.000 0.472 241 Y N 5.854 126.244 120.300 0.151 0.000 2.335 241 Y HA 0.315 4.869 4.550 0.006 0.000 0.331 241 Y C 0.182 176.164 175.900 0.137 0.000 1.094 241 Y CA 0.261 58.413 58.100 0.087 0.000 1.253 241 Y CB 0.827 39.215 38.460 -0.120 0.000 1.203 241 Y HN 0.336 nan 8.280 nan 0.000 0.508 242 F N 2.239 122.270 119.950 0.134 0.000 2.425 242 F HA 0.400 4.930 4.527 0.005 0.000 0.331 242 F C 0.127 176.044 175.800 0.194 0.000 1.085 242 F CA -0.348 57.746 58.000 0.157 0.000 1.028 242 F CB 1.428 40.504 39.000 0.125 0.000 1.177 242 F HN 0.480 nan 8.300 nan 0.000 0.487 243 D N 0.545 121.159 120.400 0.357 0.000 2.692 243 D HA 0.194 4.837 4.640 0.006 0.000 0.290 243 D C -1.496 174.989 176.300 0.307 0.000 1.281 243 D CA -0.517 53.697 54.000 0.355 0.000 0.804 243 D CB 1.500 42.563 40.800 0.438 0.000 1.331 243 D HN 0.485 nan 8.370 nan 0.000 0.432 244 N N -0.591 118.268 118.700 0.266 0.000 2.491 244 N HA 0.210 4.954 4.740 0.006 0.000 0.279 244 N C 0.645 176.270 175.510 0.193 0.000 1.236 244 N CA -0.427 52.758 53.050 0.226 0.000 0.982 244 N CB 0.471 39.046 38.487 0.147 0.000 1.194 244 N HN 0.463 nan 8.380 nan 0.000 0.582 245 E N -1.159 119.093 120.200 0.086 0.000 2.268 245 E HA -0.103 4.251 4.350 0.006 0.000 0.195 245 E C 0.229 176.647 176.600 -0.304 0.000 0.995 245 E CA 0.710 56.933 56.400 -0.295 0.000 0.836 245 E CB -0.054 29.539 29.700 -0.179 0.000 0.763 245 E HN 0.440 nan 8.360 nan 0.000 0.491 246 N N 0.305 118.962 118.700 -0.072 0.000 2.467 246 N HA 0.007 4.751 4.740 0.006 0.000 0.184 246 N C 0.226 175.818 175.510 0.137 0.000 1.106 246 N CA 0.375 53.431 53.050 0.011 0.000 0.892 246 N CB 0.193 38.710 38.487 0.050 0.000 0.969 246 N HN 0.162 nan 8.380 nan 0.000 0.454 247 L N 0.398 121.687 121.223 0.109 0.000 3.717 247 L HA -0.256 4.087 4.340 0.006 0.000 0.411 247 L C 0.241 177.305 176.870 0.322 0.000 1.233 247 L CA -0.132 54.809 54.840 0.169 0.000 0.917 247 L CB -1.208 40.835 42.059 -0.026 0.000 1.902 247 L HN 0.053 nan 8.230 nan 0.000 0.894 248 D N 0.279 120.854 120.400 0.292 0.000 2.133 248 D HA -0.147 4.497 4.640 0.006 0.000 0.195 248 D C 2.015 178.493 176.300 0.298 0.000 0.997 248 D CA 1.521 55.696 54.000 0.292 0.000 0.840 248 D CB 0.086 41.006 40.800 0.199 0.000 0.947 248 D HN 0.551 nan 8.370 nan 0.000 0.452 249 L N -0.525 120.891 121.223 0.321 0.000 2.109 249 L HA -0.140 4.204 4.340 0.006 0.000 0.207 249 L C 2.419 179.521 176.870 0.387 0.000 1.086 249 L CA 0.682 55.736 54.840 0.356 0.000 0.760 249 L CB -0.556 41.746 42.059 0.405 0.000 0.910 249 L HN 0.062 nan 8.230 nan 0.000 0.437 250 Y N 0.485 120.913 120.300 0.213 0.000 2.097 250 Y HA -0.353 4.200 4.550 0.005 0.000 0.282 250 Y C 2.552 178.347 175.900 -0.176 0.000 1.152 250 Y CA 1.682 59.693 58.100 -0.147 0.000 1.136 250 Y CB -0.701 37.476 38.460 -0.471 0.000 0.975 250 Y HN 0.006 nan 8.280 nan 0.000 0.498 251 Y N 0.264 120.508 120.300 -0.093 0.000 2.165 251 Y HA -0.127 4.427 4.550 0.007 0.000 0.286 251 Y C 2.813 178.619 175.900 -0.157 0.000 1.155 251 Y CA 1.443 59.417 58.100 -0.211 0.000 1.164 251 Y CB -1.217 37.227 38.460 -0.027 0.000 0.978 251 Y HN 0.243 nan 8.280 nan 0.000 0.513 252 G N -0.065 108.807 108.800 0.119 0.000 2.446 252 G HA2 -0.237 3.727 3.960 0.006 0.000 0.217 252 G HA3 -0.237 3.727 3.960 0.006 0.000 0.217 252 G C 1.856 176.770 174.900 0.023 0.000 1.168 252 G CA 0.879 46.032 45.100 0.089 0.000 0.771 252 G HN 0.183 nan 8.290 nan 0.000 0.551 253 R N -0.313 120.193 120.500 0.010 0.000 2.092 253 R HA 0.060 4.404 4.340 0.006 0.000 0.231 253 R C 2.461 178.663 176.300 -0.163 0.000 1.119 253 R CA 0.698 56.779 56.100 -0.031 0.000 0.970 253 R CB -1.175 29.179 30.300 0.091 0.000 0.864 253 R HN 0.429 nan 8.270 nan 0.000 0.440 254 L N 2.330 123.368 121.223 -0.308 0.000 1.970 254 L HA -0.182 4.162 4.340 0.006 0.000 0.212 254 L C 2.285 179.023 176.870 -0.219 0.000 1.071 254 L CA 1.905 56.516 54.840 -0.382 0.000 0.751 254 L CB -0.461 41.205 42.059 -0.654 0.000 0.889 254 L HN 0.136 nan 8.230 nan 0.000 0.432 255 R N -0.548 119.865 120.500 -0.144 0.000 2.323 255 R HA -0.013 4.331 4.340 0.006 0.000 0.198 255 R C 0.084 176.352 176.300 -0.055 0.000 0.988 255 R CA 0.213 56.273 56.100 -0.066 0.000 1.041 255 R CB -0.377 29.910 30.300 -0.021 0.000 0.926 255 R HN 0.229 nan 8.270 nan 0.000 0.476 256 K N 1.396 121.725 120.400 -0.119 0.000 3.117 256 K HA -0.106 4.217 4.320 0.006 0.000 0.269 256 K C -1.010 175.610 176.600 0.033 0.000 1.098 256 K CA 1.031 57.180 56.287 -0.231 0.000 0.785 256 K CB -1.576 30.758 32.500 -0.277 0.000 1.242 256 K HN 0.442 nan 8.250 nan 0.000 0.491 257 D N 1.684 122.132 120.400 0.080 0.000 2.548 257 D HA -0.052 4.592 4.640 0.006 0.000 0.231 257 D C 0.889 177.342 176.300 0.255 0.000 1.142 257 D CA 0.565 54.650 54.000 0.141 0.000 0.866 257 D CB 0.495 41.358 40.800 0.105 0.000 1.190 257 D HN 0.167 nan 8.370 nan 0.000 0.469 258 E N 0.260 120.565 120.200 0.175 0.000 2.366 258 E HA 0.292 4.646 4.350 0.006 0.000 0.266 258 E C 1.064 177.722 176.600 0.096 0.000 1.015 258 E CA 0.489 56.953 56.400 0.107 0.000 0.906 258 E CB 0.093 29.819 29.700 0.044 0.000 0.979 258 E HN 0.589 nan 8.360 nan 0.000 0.443 259 G N 2.812 111.657 108.800 0.076 0.000 2.162 259 G HA2 -0.286 3.677 3.960 0.006 0.000 0.260 259 G HA3 -0.286 3.677 3.960 0.006 0.000 0.260 259 G C 0.403 175.376 174.900 0.123 0.000 0.976 259 G CA 0.138 45.287 45.100 0.082 0.000 0.655 259 G HN 1.054 nan 8.290 nan 0.000 0.533 260 A N 0.174 123.094 122.820 0.166 0.000 2.545 260 A HA 0.507 4.831 4.320 0.006 0.000 0.253 260 A C 0.531 178.206 177.584 0.151 0.000 1.074 260 A CA 0.686 52.820 52.037 0.161 0.000 0.760 260 A CB 0.148 19.239 19.000 0.152 0.000 1.005 260 A HN 0.570 nan 8.150 nan 0.000 0.506 261 E N 0.916 121.205 120.200 0.148 0.000 2.231 261 E HA 0.551 4.905 4.350 0.006 0.000 0.277 261 E C -0.118 176.542 176.600 0.100 0.000 0.999 261 E CA -0.377 56.075 56.400 0.088 0.000 0.827 261 E CB 1.721 31.478 29.700 0.095 0.000 1.101 261 E HN 0.769 nan 8.360 nan 0.000 0.393 262 A N 3.362 126.178 122.820 -0.006 0.000 2.342 262 A HA 0.464 4.787 4.320 0.006 0.000 0.323 262 A C -1.114 176.365 177.584 -0.176 0.000 1.125 262 A CA -0.646 51.381 52.037 -0.015 0.000 0.785 262 A CB 0.815 19.833 19.000 0.031 0.000 1.221 262 A HN 0.634 nan 8.150 nan 0.000 0.463 263 H N 2.057 121.133 119.070 0.009 0.000 2.505 263 H HA 0.550 5.109 4.556 0.006 0.000 0.338 263 H C -0.297 175.004 175.328 -0.046 0.000 1.057 263 H CA -0.340 55.707 56.048 -0.002 0.000 1.202 263 H CB 1.694 31.471 29.762 0.025 0.000 1.466 263 H HN 0.869 nan 8.280 nan 0.000 0.499 264 R N 2.303 122.768 120.500 -0.058 0.000 2.707 264 R HA 0.488 4.832 4.340 0.006 0.000 0.272 264 R C -1.974 174.276 176.300 -0.082 0.000 1.011 264 R CA -1.059 54.937 56.100 -0.174 0.000 0.893 264 R CB 1.306 31.173 30.300 -0.723 0.000 1.233 264 R HN 0.187 nan 8.270 nan 0.000 0.464 265 L N 2.455 123.712 121.223 0.056 0.000 2.319 265 L HA 0.543 4.887 4.340 0.006 0.000 0.281 265 L C -0.137 176.868 176.870 0.224 0.000 1.005 265 L CA -0.308 54.584 54.840 0.087 0.000 0.828 265 L CB 1.552 43.666 42.059 0.092 0.000 1.227 265 L HN 0.667 nan 8.230 nan 0.000 0.415 266 R N 3.066 123.659 120.500 0.156 0.000 2.637 266 R HA 0.708 5.051 4.340 0.006 0.000 0.291 266 R C -1.737 174.766 176.300 0.339 0.000 0.963 266 R CA -0.672 55.490 56.100 0.104 0.000 0.901 266 R CB 1.632 31.886 30.300 -0.076 0.000 1.160 266 R HN 0.643 nan 8.270 nan 0.000 0.457 267 W N 2.847 124.177 121.300 0.051 0.000 3.033 267 W HA 0.493 5.154 4.660 0.002 0.000 0.336 267 W C -2.077 174.406 176.519 -0.060 0.000 1.173 267 W CA -1.207 56.215 57.345 0.127 0.000 1.185 267 W CB 0.694 30.258 29.460 0.173 0.000 1.425 267 W HN 0.349 nan 8.180 nan 0.000 0.536 268 Y N 3.070 123.493 120.300 0.204 0.000 2.360 268 Y HA 0.613 5.167 4.550 0.006 0.000 0.337 268 Y C 1.125 177.111 175.900 0.142 0.000 1.039 268 Y CA 0.485 58.595 58.100 0.017 0.000 1.109 268 Y CB 1.710 40.146 38.460 -0.041 0.000 1.201 268 Y HN 1.135 nan 8.280 nan 0.000 0.458 269 G N 1.227 110.142 108.800 0.192 0.000 2.568 269 G HA2 0.018 3.982 3.960 0.006 0.000 0.222 269 G HA3 0.018 3.982 3.960 0.006 0.000 0.222 269 G C 0.164 175.273 174.900 0.348 0.000 1.321 269 G CA -0.589 44.650 45.100 0.232 0.000 0.893 269 G HN 1.064 nan 8.290 nan 0.000 0.569 270 G N -2.147 106.833 108.800 0.300 0.000 2.525 270 G HA2 0.557 4.521 3.960 0.006 0.000 0.287 270 G HA3 0.557 4.521 3.960 0.006 0.000 0.287 270 G C 1.198 176.267 174.900 0.281 0.000 1.350 270 G CA 0.284 45.558 45.100 0.290 0.000 1.039 270 G HN 0.587 nan 8.290 nan 0.000 0.513 271 M N 0.710 120.409 119.600 0.164 0.000 2.557 271 M HA -0.011 4.472 4.480 0.006 0.000 0.259 271 M C 2.534 178.800 176.300 -0.056 0.000 1.086 271 M CA 0.812 56.119 55.300 0.012 0.000 1.096 271 M CB -0.893 31.710 32.600 0.004 0.000 1.424 271 M HN 0.588 nan 8.290 nan 0.000 0.488 272 S N -1.471 114.233 115.700 0.007 0.000 2.522 272 S HA 0.004 4.477 4.470 0.006 0.000 0.227 272 S C 0.952 175.544 174.600 -0.013 0.000 0.986 272 S CA 0.016 58.211 58.200 -0.009 0.000 0.929 272 S CB -0.820 62.390 63.200 0.017 0.000 0.769 272 S HN 0.369 nan 8.310 nan 0.000 0.529 273 T N 2.902 117.467 114.554 0.018 0.000 2.902 273 T HA 0.105 4.459 4.350 0.006 0.000 0.301 273 T C 0.396 175.064 174.700 -0.053 0.000 1.012 273 T CA 0.553 62.679 62.100 0.044 0.000 1.151 273 T CB 0.951 69.946 68.868 0.213 0.000 0.946 273 T HN 0.429 nan 8.240 nan 0.000 0.542 274 D N 1.437 121.812 120.400 -0.041 0.000 2.454 274 D HA 0.072 4.715 4.640 0.006 0.000 0.214 274 D C 0.149 176.377 176.300 -0.120 0.000 1.088 274 D CA 0.119 54.066 54.000 -0.089 0.000 0.855 274 D CB 0.611 41.363 40.800 -0.080 0.000 1.025 274 D HN 0.442 nan 8.370 nan 0.000 0.502 275 T N 1.812 116.302 114.554 -0.107 0.000 2.728 275 T HA 0.339 4.692 4.350 0.006 0.000 0.296 275 T C -0.199 174.329 174.700 -0.286 0.000 0.940 275 T CA -0.420 61.534 62.100 -0.243 0.000 1.013 275 T CB 1.035 69.745 68.868 -0.263 0.000 0.912 275 T HN -0.028 nan 8.240 nan 0.000 0.484 276 I N 4.009 124.339 120.570 -0.400 0.000 2.378 276 I HA 0.378 4.552 4.170 0.006 0.000 0.291 276 I C -0.390 175.412 176.117 -0.525 0.000 0.992 276 I CA -1.287 59.823 61.300 -0.317 0.000 1.154 276 I CB 0.871 38.625 38.000 -0.409 0.000 1.315 276 I HN 0.539 nan 8.210 nan 0.000 0.448 277 F N 5.352 125.250 119.950 -0.088 0.000 2.404 277 F HA 0.276 4.805 4.527 0.003 0.000 0.358 277 F C 0.602 176.228 175.800 -0.291 0.000 1.120 277 F CA -0.608 57.288 58.000 -0.174 0.000 1.144 277 F CB 1.047 40.035 39.000 -0.021 0.000 1.133 277 F HN 0.062 nan 8.300 nan 0.000 0.495 278 V N 4.496 124.160 119.914 -0.418 0.000 2.372 278 V HA 0.173 4.296 4.120 0.006 0.000 0.261 278 V C -0.038 175.923 176.094 -0.222 0.000 1.055 278 V CA -0.527 61.493 62.300 -0.467 0.000 0.930 278 V CB -0.058 31.183 31.823 -0.970 0.000 1.031 278 V HN 0.684 nan 8.190 nan 0.000 0.479 279 E N 4.731 124.879 120.200 -0.087 0.000 2.195 279 E HA 0.621 4.975 4.350 0.006 0.000 0.271 279 E C -0.479 176.089 176.600 -0.053 0.000 0.923 279 E CA -0.907 55.473 56.400 -0.033 0.000 0.790 279 E CB 2.695 32.374 29.700 -0.035 0.000 1.155 279 E HN 0.482 nan 8.360 nan 0.000 0.402 280 R N 2.442 122.911 120.500 -0.052 0.000 2.476 280 R HA 0.289 4.633 4.340 0.006 0.000 0.305 280 R C -1.054 175.187 176.300 -0.098 0.000 0.965 280 R CA -0.583 55.409 56.100 -0.179 0.000 0.867 280 R CB 1.016 31.222 30.300 -0.158 0.000 1.176 280 R HN 0.385 nan 8.270 nan 0.000 0.447 281 K N 2.276 122.616 120.400 -0.100 0.000 2.206 281 K HA 0.353 4.676 4.320 0.006 0.000 0.264 281 K C -1.024 175.578 176.600 0.003 0.000 0.967 281 K CA -0.577 55.702 56.287 -0.013 0.000 0.844 281 K CB 2.307 34.829 32.500 0.036 0.000 1.099 281 K HN 0.455 nan 8.250 nan 0.000 0.441 282 T N 1.547 116.123 114.554 0.036 0.000 2.812 282 T HA 0.114 4.467 4.350 0.006 0.000 0.282 282 T C -0.960 173.801 174.700 0.101 0.000 0.990 282 T CA -0.676 61.461 62.100 0.062 0.000 0.960 282 T CB 0.632 69.524 68.868 0.039 0.000 0.948 282 T HN 0.492 nan 8.240 nan 0.000 0.438 283 H N 3.376 122.469 119.070 0.039 0.000 2.722 283 H HA 0.469 5.028 4.556 0.005 0.000 0.328 283 H C -0.142 175.207 175.328 0.034 0.000 1.067 283 H CA -0.078 55.993 56.048 0.039 0.000 1.447 283 H CB 0.414 30.203 29.762 0.046 0.000 1.469 283 H HN 0.187 nan 8.280 nan 0.000 0.544 284 R N 3.959 124.132 120.500 -0.545 0.000 2.670 284 R HA 0.426 4.770 4.340 0.006 0.000 0.289 284 R C -0.738 175.254 176.300 -0.513 0.000 0.965 284 R CA -0.780 55.073 56.100 -0.411 0.000 0.899 284 R CB 1.515 31.713 30.300 -0.170 0.000 1.173 284 R HN 0.816 nan 8.270 nan 0.000 0.456 285 E N 1.110 121.134 120.200 -0.293 0.000 2.290 285 E HA 0.298 4.652 4.350 0.006 0.000 0.274 285 E C -1.074 175.484 176.600 -0.070 0.000 0.889 285 E CA -0.511 55.798 56.400 -0.152 0.000 0.760 285 E CB 2.229 31.884 29.700 -0.076 0.000 1.206 285 E HN 0.650 nan 8.360 nan 0.000 0.419 286 D N 0.281 120.657 120.400 -0.041 0.000 3.103 286 D HA 0.094 4.738 4.640 0.006 0.000 0.337 286 D C 0.868 177.162 176.300 -0.011 0.000 1.356 286 D CA -0.220 53.767 54.000 -0.022 0.000 0.951 286 D CB -0.753 40.033 40.800 -0.024 0.000 1.438 286 D HN 0.524 nan 8.370 nan 0.000 0.562 287 W N -0.257 121.039 121.300 -0.008 0.000 2.342 287 W HA -0.087 4.577 4.660 0.006 0.000 0.297 287 W C 2.266 178.783 176.519 -0.004 0.000 1.213 287 W CA 2.900 60.243 57.345 -0.004 0.000 1.251 287 W CB -1.954 27.504 29.460 -0.003 0.000 1.136 287 W HN 0.726 nan 8.180 nan 0.000 0.526 288 T N -2.484 112.066 114.554 -0.007 0.000 3.035 288 T HA 0.376 4.730 4.350 0.006 0.000 0.268 288 T C 1.423 176.121 174.700 -0.004 0.000 1.109 288 T CA 1.548 63.645 62.100 -0.006 0.000 1.119 288 T CB -0.435 68.429 68.868 -0.007 0.000 0.900 288 T HN 2.032 nan 8.240 nan 0.000 0.503 289 G N 0.410 109.208 108.800 -0.004 0.000 2.317 289 G HA2 0.028 3.991 3.960 0.006 0.000 0.196 289 G HA3 0.028 3.991 3.960 0.006 0.000 0.196 289 G C -1.492 173.406 174.900 -0.004 0.000 1.255 289 G CA -0.503 44.599 45.100 0.003 0.000 1.243 289 G HN 0.490 nan 8.290 nan 0.000 0.535 290 E N 0.646 120.853 120.200 0.010 0.000 2.249 290 E HA 0.655 5.008 4.350 0.006 0.000 0.263 290 E C -0.225 176.376 176.600 0.001 0.000 0.950 290 E CA -0.623 55.785 56.400 0.012 0.000 0.827 290 E CB 2.033 31.795 29.700 0.102 0.000 1.220 290 E HN 0.779 nan 8.360 nan 0.000 0.411 291 K N -0.979 119.412 120.400 -0.016 0.000 2.642 291 K HA 0.406 4.729 4.320 0.006 0.000 0.290 291 K C -1.503 175.115 176.600 0.030 0.000 1.006 291 K CA -0.854 55.439 56.287 0.010 0.000 0.869 291 K CB 1.689 34.185 32.500 -0.007 0.000 1.499 291 K HN 0.333 nan 8.250 nan 0.000 0.403 292 S N 1.057 116.789 115.700 0.053 0.000 2.454 292 S HA 0.505 4.978 4.470 0.006 0.000 0.306 292 S C -1.032 173.592 174.600 0.039 0.000 1.100 292 S CA -0.588 57.654 58.200 0.070 0.000 1.087 292 S CB 1.195 64.443 63.200 0.081 0.000 1.019 292 S HN 0.395 nan 8.310 nan 0.000 0.480 293 V N 6.397 126.331 119.914 0.034 0.000 2.357 293 V HA 0.447 4.570 4.120 0.006 0.000 0.284 293 V C -0.231 175.880 176.094 0.027 0.000 1.018 293 V CA -0.682 61.632 62.300 0.024 0.000 0.841 293 V CB 1.315 33.147 31.823 0.015 0.000 0.991 293 V HN 0.816 nan 8.190 nan 0.000 0.437 294 K N 3.601 124.017 120.400 0.026 0.000 2.159 294 K HA 0.868 5.192 4.320 0.006 0.000 0.266 294 K C -0.399 176.218 176.600 0.029 0.000 0.975 294 K CA -0.357 55.944 56.287 0.023 0.000 0.865 294 K CB 2.203 34.716 32.500 0.021 0.000 1.087 294 K HN 0.775 nan 8.250 nan 0.000 0.446 295 A N 2.961 125.804 122.820 0.037 0.000 2.475 295 A HA 0.734 5.058 4.320 0.006 0.000 0.301 295 A C -1.129 176.513 177.584 0.096 0.000 1.059 295 A CA -0.946 51.132 52.037 0.069 0.000 0.710 295 A CB 1.397 20.444 19.000 0.080 0.000 1.288 295 A HN 0.919 nan 8.150 nan 0.000 0.408 296 R N 0.146 120.731 120.500 0.142 0.000 2.710 296 R HA 0.815 5.159 4.340 0.006 0.000 0.270 296 R C -1.523 174.963 176.300 0.310 0.000 1.021 296 R CA -0.681 55.522 56.100 0.171 0.000 0.889 296 R CB 1.191 31.559 30.300 0.115 0.000 1.243 296 R HN 1.127 nan 8.270 nan 0.000 0.464 297 F N -0.875 119.167 119.950 0.153 0.000 2.650 297 F HA 0.926 5.457 4.527 0.007 0.000 0.320 297 F C -1.329 174.501 175.800 0.050 0.000 1.091 297 F CA -1.258 56.831 58.000 0.148 0.000 0.962 297 F CB 1.682 40.800 39.000 0.195 0.000 1.363 297 F HN 0.785 nan 8.300 nan 0.000 0.482 298 A N 1.992 124.812 122.820 -0.000 0.000 2.325 298 A HA 0.837 5.161 4.320 0.006 0.000 0.333 298 A C -1.825 175.563 177.584 -0.326 0.000 1.155 298 A CA -0.724 51.105 52.037 -0.347 0.000 0.814 298 A CB 1.412 20.223 19.000 -0.316 0.000 1.206 298 A HN 0.839 nan 8.150 nan 0.000 0.482 299 L N 1.126 122.080 121.223 -0.449 0.000 2.455 299 L HA 0.414 4.758 4.340 0.006 0.000 0.264 299 L C -0.310 176.388 176.870 -0.287 0.000 0.968 299 L CA -0.292 54.352 54.840 -0.326 0.000 0.827 299 L CB 2.024 43.830 42.059 -0.422 0.000 1.317 299 L HN 0.781 nan 8.230 nan 0.000 0.407 300 K N 2.782 123.087 120.400 -0.158 0.000 2.448 300 K HA 0.028 4.351 4.320 0.006 0.000 0.278 300 K C 0.888 177.339 176.600 -0.249 0.000 1.009 300 K CA -0.079 56.094 56.287 -0.190 0.000 0.995 300 K CB 0.681 33.075 32.500 -0.176 0.000 0.917 300 K HN 0.571 nan 8.250 nan 0.000 0.481 301 E N 3.869 123.933 120.200 -0.227 0.000 2.114 301 E HA -0.265 4.089 4.350 0.006 0.000 0.199 301 E C 1.609 178.111 176.600 -0.164 0.000 1.008 301 E CA 1.717 58.015 56.400 -0.171 0.000 0.810 301 E CB 0.131 29.792 29.700 -0.066 0.000 0.739 301 E HN 0.608 nan 8.360 nan 0.000 0.456 302 R N -0.788 119.558 120.500 -0.258 0.000 2.328 302 R HA -0.080 4.264 4.340 0.006 0.000 0.207 302 R C 1.278 177.382 176.300 -0.326 0.000 1.056 302 R CA 1.095 57.029 56.100 -0.278 0.000 1.016 302 R CB -0.345 29.746 30.300 -0.348 0.000 0.872 302 R HN 0.204 nan 8.270 nan 0.000 0.471 303 H N -0.053 118.873 119.070 -0.239 0.000 2.622 303 H HA 0.173 4.732 4.556 0.006 0.000 0.269 303 H C 1.996 177.214 175.328 -0.183 0.000 0.977 303 H CA 0.120 55.959 56.048 -0.349 0.000 1.179 303 H CB 0.500 29.970 29.762 -0.488 0.000 1.458 303 H HN -0.016 nan 8.280 nan 0.000 0.531 304 V N 1.717 121.561 119.914 -0.116 0.000 2.233 304 V HA -0.291 3.833 4.120 0.006 0.000 0.247 304 V C 2.131 178.232 176.094 0.012 0.000 1.050 304 V CA 1.852 64.030 62.300 -0.204 0.000 1.010 304 V CB -0.288 31.058 31.823 -0.795 0.000 0.637 304 V HN 0.435 nan 8.190 nan 0.000 0.444 305 N N 0.469 119.215 118.700 0.078 0.000 2.060 305 N HA -0.206 4.537 4.740 0.006 0.000 0.195 305 N C 1.562 177.151 175.510 0.130 0.000 1.028 305 N CA 1.974 55.118 53.050 0.158 0.000 0.861 305 N CB -0.610 37.982 38.487 0.174 0.000 1.029 305 N HN 0.517 nan 8.380 nan 0.000 0.428 306 D N -0.029 120.440 120.400 0.115 0.000 2.144 306 D HA -0.101 4.543 4.640 0.006 0.000 0.200 306 D C 1.780 178.196 176.300 0.194 0.000 0.978 306 D CA 0.365 54.439 54.000 0.124 0.000 0.833 306 D CB -0.410 40.439 40.800 0.081 0.000 0.961 306 D HN 0.226 nan 8.370 nan 0.000 0.470 307 F N 1.525 121.548 119.950 0.122 0.000 2.134 307 F HA -0.106 4.426 4.527 0.008 0.000 0.299 307 F C 2.081 177.931 175.800 0.082 0.000 1.097 307 F CA 1.080 59.176 58.000 0.160 0.000 1.264 307 F CB -0.287 38.820 39.000 0.178 0.000 1.001 307 F HN -0.143 nan 8.300 nan 0.000 0.479 308 L N 0.177 121.417 121.223 0.029 0.000 2.141 308 L HA -0.176 4.168 4.340 0.006 0.000 0.209 308 L C 2.072 178.868 176.870 -0.122 0.000 1.094 308 L CA 1.338 56.117 54.840 -0.101 0.000 0.763 308 L CB -0.626 41.471 42.059 0.062 0.000 0.908 308 L HN 0.074 nan 8.230 nan 0.000 0.437 309 K N 0.047 120.422 120.400 -0.042 0.000 2.525 309 K HA 0.091 4.415 4.320 0.006 0.000 0.192 309 K C 1.250 177.809 176.600 -0.069 0.000 1.029 309 K CA 0.572 56.843 56.287 -0.027 0.000 1.029 309 K CB 0.081 32.596 32.500 0.024 0.000 0.814 309 K HN 0.383 nan 8.250 nan 0.000 0.503 310 G N 1.787 110.499 108.800 -0.147 0.000 2.143 310 G HA2 -0.332 3.632 3.960 0.006 0.000 0.248 310 G HA3 -0.332 3.632 3.960 0.006 0.000 0.248 310 G C 0.699 175.574 174.900 -0.042 0.000 0.991 310 G CA 0.742 45.756 45.100 -0.142 0.000 0.689 310 G HN 0.327 nan 8.290 nan 0.000 0.522 311 K N -1.476 118.935 120.400 0.018 0.000 2.137 311 K HA 0.127 4.451 4.320 0.006 0.000 0.202 311 K C 0.691 177.376 176.600 0.140 0.000 1.052 311 K CA 0.434 56.762 56.287 0.069 0.000 0.961 311 K CB 0.207 32.755 32.500 0.080 0.000 0.741 311 K HN 0.340 nan 8.250 nan 0.000 0.452 312 Y N 2.651 122.962 120.300 0.019 0.000 2.404 312 Y HA 0.058 4.612 4.550 0.005 0.000 0.344 312 Y C 0.073 176.019 175.900 0.076 0.000 0.970 312 Y CA -1.108 57.017 58.100 0.041 0.000 1.180 312 Y CB 0.221 38.725 38.460 0.073 0.000 1.138 312 Y HN 0.013 nan 8.280 nan 0.000 0.510 313 T N 0.888 115.353 114.554 -0.148 0.000 2.828 313 T HA 0.183 4.536 4.350 0.006 0.000 0.290 313 T C 1.268 175.907 174.700 -0.102 0.000 1.019 313 T CA -0.545 61.497 62.100 -0.097 0.000 1.031 313 T CB 1.144 69.960 68.868 -0.087 0.000 1.001 313 T HN 0.412 nan 8.240 nan 0.000 0.531 314 V N 1.198 121.134 119.914 0.038 0.000 2.343 314 V HA -0.153 3.970 4.120 0.006 0.000 0.247 314 V C 2.577 178.723 176.094 0.087 0.000 1.051 314 V CA 2.053 64.429 62.300 0.126 0.000 1.036 314 V CB -0.809 31.096 31.823 0.137 0.000 0.654 314 V HN 0.895 nan 8.190 nan 0.000 0.451 315 D N -0.319 120.078 120.400 -0.006 0.000 2.104 315 D HA -0.211 4.432 4.640 0.006 0.000 0.194 315 D C 2.342 178.584 176.300 -0.096 0.000 0.994 315 D CA 1.512 55.499 54.000 -0.023 0.000 0.830 315 D CB -0.202 40.571 40.800 -0.045 0.000 0.959 315 D HN 0.552 nan 8.370 nan 0.000 0.452 316 Q N 0.222 119.874 119.800 -0.247 0.000 2.096 316 Q HA -0.113 4.230 4.340 0.006 0.000 0.204 316 Q C 2.477 178.155 176.000 -0.537 0.000 0.982 316 Q CA 0.886 56.428 55.803 -0.435 0.000 0.850 316 Q CB -0.070 28.237 28.738 -0.719 0.000 0.901 316 Q HN 0.152 nan 8.270 nan 0.000 0.422 317 V N 0.139 119.686 119.914 -0.612 0.000 2.332 317 V HA -0.238 3.885 4.120 0.006 0.000 0.248 317 V C 1.489 177.299 176.094 -0.473 0.000 1.055 317 V CA 1.775 63.762 62.300 -0.523 0.000 1.038 317 V CB -0.415 31.081 31.823 -0.545 0.000 0.651 317 V HN 0.294 nan 8.190 nan 0.000 0.450 318 F N -0.406 119.448 119.950 -0.160 0.000 2.693 318 F HA 0.434 4.965 4.527 0.006 0.000 0.303 318 F C 1.933 177.687 175.800 -0.076 0.000 1.097 318 F CA 0.391 58.330 58.000 -0.101 0.000 1.330 318 F CB -0.541 38.392 39.000 -0.112 0.000 1.067 318 F HN 0.022 nan 8.300 nan 0.000 0.565 319 A N 0.719 123.552 122.820 0.022 0.000 1.865 319 A HA -0.213 4.111 4.320 0.006 0.000 0.217 319 A C 2.350 179.948 177.584 0.024 0.000 1.191 319 A CA 1.622 53.667 52.037 0.012 0.000 0.623 319 A CB -0.429 18.557 19.000 -0.024 0.000 0.826 319 A HN 0.286 nan 8.150 nan 0.000 0.444 320 K N -1.207 119.202 120.400 0.015 0.000 2.103 320 K HA -0.148 4.176 4.320 0.006 0.000 0.207 320 K C 2.168 178.792 176.600 0.040 0.000 1.048 320 K CA 1.672 57.974 56.287 0.025 0.000 0.930 320 K CB -0.269 32.244 32.500 0.022 0.000 0.716 320 K HN 0.662 nan 8.250 nan 0.000 0.444 321 M N 0.713 120.351 119.600 0.063 0.000 2.132 321 M HA -0.191 4.292 4.480 0.006 0.000 0.263 321 M C 1.983 178.331 176.300 0.079 0.000 1.065 321 M CA 1.547 56.903 55.300 0.094 0.000 1.122 321 M CB 0.052 32.763 32.600 0.185 0.000 1.365 321 M HN 0.002 nan 8.290 nan 0.000 0.411 322 R N 0.196 120.742 120.500 0.077 0.000 2.066 322 R HA -0.161 4.182 4.340 0.006 0.000 0.232 322 R C 2.348 178.665 176.300 0.029 0.000 1.131 322 R CA 1.835 57.961 56.100 0.043 0.000 0.955 322 R CB -0.492 29.828 30.300 0.032 0.000 0.851 322 R HN 0.399 nan 8.270 nan 0.000 0.432 323 K N 1.388 121.805 120.400 0.028 0.000 2.059 323 K HA -0.225 4.098 4.320 0.006 0.000 0.212 323 K C 1.785 178.398 176.600 0.021 0.000 1.050 323 K CA 1.870 58.169 56.287 0.021 0.000 0.927 323 K CB 0.036 32.548 32.500 0.020 0.000 0.714 323 K HN 0.212 nan 8.250 nan 0.000 0.447 324 E N -1.110 119.106 120.200 0.027 0.000 2.110 324 E HA -0.122 4.232 4.350 0.006 0.000 0.193 324 E C 1.268 177.882 176.600 0.023 0.000 0.988 324 E CA 0.879 57.294 56.400 0.025 0.000 0.804 324 E CB -0.129 29.589 29.700 0.031 0.000 0.745 324 E HN 0.670 nan 8.360 nan 0.000 0.458 325 G N 1.369 110.183 108.800 0.024 0.000 2.175 325 G HA2 -0.332 3.631 3.960 0.006 0.000 0.265 325 G HA3 -0.332 3.631 3.960 0.006 0.000 0.265 325 G C 0.993 175.905 174.900 0.020 0.000 0.979 325 G CA 0.906 46.017 45.100 0.018 0.000 0.663 325 G HN 0.095 nan 8.290 nan 0.000 0.533 326 K N 0.174 120.589 120.400 0.025 0.000 1.985 326 K HA -0.008 4.315 4.320 0.006 0.000 0.210 326 K C 1.410 178.026 176.600 0.026 0.000 1.047 326 K CA 0.988 57.291 56.287 0.026 0.000 0.932 326 K CB -0.170 32.349 32.500 0.032 0.000 0.716 326 K HN 0.445 nan 8.250 nan 0.000 0.439 327 K N 1.957 122.376 120.400 0.032 0.000 2.298 327 K HA 0.144 4.468 4.320 0.006 0.000 0.280 327 K C -2.379 174.230 176.600 0.015 0.000 1.032 327 K CA -1.770 54.534 56.287 0.029 0.000 0.958 327 K CB 0.621 33.146 32.500 0.041 0.000 0.978 327 K HN -0.076 nan 8.250 nan 0.000 0.472 328 P HA -0.052 nan 4.420 nan 0.000 0.267 328 P C 0.567 177.860 177.300 -0.011 0.000 1.201 328 P CA 0.290 63.390 63.100 -0.001 0.000 0.775 328 P CB 0.517 32.216 31.700 -0.001 0.000 0.854 329 M N 1.477 121.066 119.600 -0.017 0.000 2.117 329 M HA -0.194 4.289 4.480 0.006 0.000 0.262 329 M C 1.937 178.210 176.300 -0.045 0.000 1.065 329 M CA 1.865 57.147 55.300 -0.030 0.000 1.114 329 M CB -0.695 31.889 32.600 -0.027 0.000 1.361 329 M HN 0.475 nan 8.290 nan 0.000 0.408 330 N N 0.638 119.316 118.700 -0.037 0.000 2.120 330 N HA -0.219 4.524 4.740 0.006 0.000 0.188 330 N C 1.241 176.719 175.510 -0.052 0.000 1.024 330 N CA 1.814 54.838 53.050 -0.043 0.000 0.852 330 N CB -0.731 37.737 38.487 -0.030 0.000 1.003 330 N HN 0.494 nan 8.380 nan 0.000 0.424 331 E N 0.580 120.757 120.200 -0.039 0.000 2.077 331 E HA -0.049 4.305 4.350 0.006 0.000 0.193 331 E C 2.196 178.753 176.600 -0.071 0.000 0.989 331 E CA 0.983 57.361 56.400 -0.037 0.000 0.800 331 E CB -0.089 29.605 29.700 -0.010 0.000 0.746 331 E HN 0.436 nan 8.360 nan 0.000 0.452 332 I N 1.146 121.667 120.570 -0.083 0.000 2.226 332 I HA -0.261 3.912 4.170 0.006 0.000 0.245 332 I C 2.154 178.111 176.117 -0.266 0.000 1.100 332 I CA 1.272 62.480 61.300 -0.155 0.000 1.374 332 I CB -0.316 37.623 38.000 -0.101 0.000 1.057 332 I HN 0.105 nan 8.210 nan 0.000 0.413 333 E N 0.793 120.882 120.200 -0.185 0.000 2.110 333 E HA -0.191 4.163 4.350 0.006 0.000 0.193 333 E C 1.895 178.374 176.600 -0.201 0.000 0.988 333 E CA 1.004 57.289 56.400 -0.192 0.000 0.804 333 E CB -0.157 29.471 29.700 -0.120 0.000 0.745 333 E HN 0.503 nan 8.360 nan 0.000 0.458 334 N N 0.573 119.181 118.700 -0.154 0.000 2.216 334 N HA -0.094 4.650 4.740 0.006 0.000 0.183 334 N C 1.976 177.393 175.510 -0.155 0.000 1.017 334 N CA 0.704 53.680 53.050 -0.122 0.000 0.861 334 N CB 0.009 38.455 38.487 -0.069 0.000 0.986 334 N HN 0.141 nan 8.380 nan 0.000 0.428 335 L N 1.608 122.701 121.223 -0.216 0.000 2.046 335 L HA -0.144 4.200 4.340 0.006 0.000 0.208 335 L C 2.183 178.728 176.870 -0.541 0.000 1.077 335 L CA 1.227 55.911 54.840 -0.260 0.000 0.747 335 L CB -0.251 41.681 42.059 -0.211 0.000 0.896 335 L HN 0.141 nan 8.230 nan 0.000 0.432 336 E N -0.150 119.552 120.200 -0.829 0.000 2.077 336 E HA -0.220 4.133 4.350 0.006 0.000 0.193 336 E C 2.299 178.700 176.600 -0.332 0.000 0.989 336 E CA 1.068 56.989 56.400 -0.799 0.000 0.800 336 E CB -0.205 29.087 29.700 -0.680 0.000 0.746 336 E HN 0.512 nan 8.360 nan 0.000 0.452 337 A N 1.440 124.119 122.820 -0.235 0.000 1.908 337 A HA -0.199 4.124 4.320 0.006 0.000 0.218 337 A C 2.199 179.744 177.584 -0.065 0.000 1.181 337 A CA 1.238 53.202 52.037 -0.122 0.000 0.627 337 A CB -0.649 18.294 19.000 -0.096 0.000 0.818 337 A HN 0.243 nan 8.150 nan 0.000 0.445 338 L N -0.114 121.072 121.223 -0.061 0.000 1.990 338 L HA -0.157 4.187 4.340 0.006 0.000 0.213 338 L C 2.677 179.591 176.870 0.073 0.000 1.072 338 L CA 2.533 57.395 54.840 0.038 0.000 0.755 338 L CB -0.880 41.231 42.059 0.088 0.000 0.889 338 L HN 0.354 nan 8.230 nan 0.000 0.432 339 A N -1.584 121.171 122.820 -0.110 0.000 1.902 339 A HA -0.185 4.139 4.320 0.006 0.000 0.217 339 A C 2.376 180.054 177.584 0.157 0.000 1.181 339 A CA 1.980 53.936 52.037 -0.136 0.000 0.623 339 A CB -1.012 17.636 19.000 -0.586 0.000 0.818 339 A HN 0.555 nan 8.150 nan 0.000 0.443 340 S N -0.218 115.520 115.700 0.063 0.000 2.359 340 S HA -0.196 4.277 4.470 0.006 0.000 0.224 340 S C 1.851 176.523 174.600 0.119 0.000 1.035 340 S CA 1.678 59.924 58.200 0.077 0.000 1.018 340 S CB -0.349 62.853 63.200 0.004 0.000 0.876 340 S HN 0.716 nan 8.310 nan 0.000 0.448 341 E N 0.625 120.890 120.200 0.108 0.000 2.085 341 E HA -0.121 4.233 4.350 0.006 0.000 0.194 341 E C 2.002 178.747 176.600 0.241 0.000 0.994 341 E CA 1.148 57.639 56.400 0.152 0.000 0.801 341 E CB -0.262 29.511 29.700 0.121 0.000 0.743 341 E HN 0.467 nan 8.360 nan 0.000 0.453 342 I N 0.829 121.565 120.570 0.276 0.000 2.202 342 I HA -0.293 3.881 4.170 0.006 0.000 0.242 342 I C 2.793 179.011 176.117 0.169 0.000 1.091 342 I CA 1.150 62.634 61.300 0.306 0.000 1.368 342 I CB -0.188 38.088 38.000 0.461 0.000 1.058 342 I HN 0.141 nan 8.210 nan 0.000 0.410 343 Q N 0.161 120.071 119.800 0.184 0.000 2.096 343 Q HA -0.290 4.054 4.340 0.006 0.000 0.204 343 Q C 2.305 178.277 176.000 -0.046 0.000 0.982 343 Q CA 1.961 57.714 55.803 -0.083 0.000 0.850 343 Q CB -0.259 28.301 28.738 -0.296 0.000 0.901 343 Q HN 0.534 nan 8.270 nan 0.000 0.422 344 Y N 0.323 120.592 120.300 -0.051 0.000 2.097 344 Y HA -0.284 4.269 4.550 0.006 0.000 0.282 344 Y C 2.013 177.891 175.900 -0.037 0.000 1.152 344 Y CA 1.936 60.013 58.100 -0.039 0.000 1.136 344 Y CB -0.475 37.980 38.460 -0.009 0.000 0.975 344 Y HN -0.045 nan 8.280 nan 0.000 0.498 345 V N 0.333 120.245 119.914 -0.004 0.000 2.287 345 V HA -0.386 3.738 4.120 0.006 0.000 0.248 345 V C 2.444 178.418 176.094 -0.201 0.000 1.053 345 V CA 2.271 64.501 62.300 -0.118 0.000 1.027 345 V CB -0.833 30.972 31.823 -0.029 0.000 0.646 345 V HN 0.519 nan 8.190 nan 0.000 0.447 346 M N -0.565 118.913 119.600 -0.203 0.000 2.089 346 M HA -0.215 4.269 4.480 0.006 0.000 0.257 346 M C 1.917 178.143 176.300 -0.123 0.000 1.071 346 M CA 2.106 57.307 55.300 -0.166 0.000 1.096 346 M CB -0.491 32.005 32.600 -0.174 0.000 1.330 346 M HN 0.224 nan 8.290 nan 0.000 0.403 347 L N -1.256 119.864 121.223 -0.172 0.000 2.044 347 L HA -0.163 4.181 4.340 0.006 0.000 0.205 347 L C 2.411 179.165 176.870 -0.193 0.000 1.075 347 L CA 1.114 55.859 54.840 -0.159 0.000 0.747 347 L CB -0.684 41.273 42.059 -0.170 0.000 0.903 347 L HN 0.203 nan 8.230 nan 0.000 0.435 348 K N 0.959 121.153 120.400 -0.344 0.000 2.057 348 K HA -0.143 4.181 4.320 0.006 0.000 0.207 348 K C 1.705 178.204 176.600 -0.169 0.000 1.049 348 K CA 1.597 57.669 56.287 -0.359 0.000 0.931 348 K CB 0.024 32.088 32.500 -0.726 0.000 0.714 348 K HN 0.089 nan 8.250 nan 0.000 0.440 349 K N 0.904 121.230 120.400 -0.122 0.000 2.417 349 K HA 0.088 4.411 4.320 0.006 0.000 0.196 349 K C -0.564 176.043 176.600 0.011 0.000 1.023 349 K CA 0.036 56.306 56.287 -0.028 0.000 1.122 349 K CB 0.434 32.940 32.500 0.010 0.000 0.850 349 K HN 0.064 nan 8.250 nan 0.000 0.521 350 K N 1.085 121.481 120.400 -0.006 0.000 3.148 350 K HA -0.194 4.130 4.320 0.006 0.000 0.267 350 K C -0.224 176.435 176.600 0.099 0.000 0.996 350 K CA 0.653 56.963 56.287 0.037 0.000 0.737 350 K CB -2.488 30.038 32.500 0.043 0.000 1.308 350 K HN 0.309 nan 8.250 nan 0.000 0.470 351 L N 0.750 122.041 121.223 0.114 0.000 2.483 351 L HA 0.165 4.508 4.340 0.006 0.000 0.275 351 L C 1.086 178.147 176.870 0.319 0.000 1.220 351 L CA 0.198 55.175 54.840 0.228 0.000 0.833 351 L CB 0.117 42.314 42.059 0.230 0.000 1.102 351 L HN 0.382 nan 8.230 nan 0.000 0.490 352 R N 1.708 122.381 120.500 0.288 0.000 2.781 352 R HA 0.626 4.970 4.340 0.006 0.000 0.269 352 R C -3.003 173.030 176.300 -0.445 0.000 1.025 352 R CA -2.054 54.093 56.100 0.078 0.000 0.914 352 R CB 0.396 30.713 30.300 0.029 0.000 1.236 352 R HN 0.124 nan 8.270 nan 0.000 0.465 353 P HA 0.003 nan 4.420 nan 0.000 0.265 353 P C -0.365 176.674 177.300 -0.435 0.000 1.193 353 P CA -0.194 62.349 63.100 -0.929 0.000 0.765 353 P CB 0.870 32.216 31.700 -0.590 0.000 0.823 354 V N 3.042 122.806 119.914 -0.250 0.000 3.103 354 V HA 0.162 4.286 4.120 0.006 0.000 0.229 354 V C 0.446 176.512 176.094 -0.047 0.000 1.304 354 V CA 0.398 62.622 62.300 -0.127 0.000 1.298 354 V CB 0.930 32.813 31.823 0.101 0.000 1.093 354 V HN 0.347 nan 8.190 nan 0.000 0.489 355 V N 1.016 120.984 119.914 0.091 0.000 2.932 355 V HA 0.578 4.702 4.120 0.006 0.000 0.307 355 V C -1.105 175.112 176.094 0.206 0.000 1.147 355 V CA -0.691 61.682 62.300 0.122 0.000 0.951 355 V CB 2.204 34.116 31.823 0.149 0.000 1.031 355 V HN 0.466 nan 8.190 nan 0.000 0.426 356 R N 3.733 124.305 120.500 0.120 0.000 2.346 356 R HA 0.735 5.079 4.340 0.006 0.000 0.311 356 R C -0.409 176.000 176.300 0.182 0.000 0.983 356 R CA -0.011 56.165 56.100 0.128 0.000 0.880 356 R CB 1.632 31.934 30.300 0.003 0.000 1.100 356 R HN 0.889 nan 8.270 nan 0.000 0.453 357 S N 4.326 120.178 115.700 0.254 0.000 2.475 357 S HA 0.501 4.974 4.470 0.006 0.000 0.298 357 S C -0.723 174.004 174.600 0.212 0.000 1.119 357 S CA -0.773 57.588 58.200 0.268 0.000 1.085 357 S CB 1.176 64.597 63.200 0.367 0.000 1.028 357 S HN 0.538 nan 8.310 nan 0.000 0.489 358 F N 3.671 123.690 119.950 0.114 0.000 2.551 358 F HA 0.809 5.339 4.527 0.004 0.000 0.316 358 F C -1.326 174.591 175.800 0.196 0.000 1.089 358 F CA -0.974 57.044 58.000 0.030 0.000 0.915 358 F CB 1.415 40.492 39.000 0.128 0.000 1.186 358 F HN 0.843 nan 8.300 nan 0.000 0.456 359 Y N 1.638 121.218 120.300 -1.201 0.000 2.713 359 Y HA 0.484 5.037 4.550 0.005 0.000 0.335 359 Y C -1.853 173.425 175.900 -1.037 0.000 1.222 359 Y CA -1.603 55.870 58.100 -1.046 0.000 1.061 359 Y CB 0.767 38.977 38.460 -0.417 0.000 1.314 359 Y HN 0.500 nan 8.280 nan 0.000 0.453 360 N N 1.986 120.386 118.700 -0.499 0.000 2.419 360 N HA 0.369 5.112 4.740 0.006 0.000 0.277 360 N C -1.383 174.087 175.510 -0.068 0.000 1.006 360 N CA -0.710 52.158 53.050 -0.304 0.000 0.923 360 N CB 2.170 40.518 38.487 -0.231 0.000 1.140 360 N HN 0.726 nan 8.380 nan 0.000 0.488 361 R N 1.004 121.477 120.500 -0.045 0.000 2.445 361 R HA 0.392 4.735 4.340 0.006 0.000 0.308 361 R C -0.935 175.348 176.300 -0.027 0.000 0.961 361 R CA -0.355 55.779 56.100 0.056 0.000 0.862 361 R CB 0.843 31.234 30.300 0.152 0.000 1.144 361 R HN 0.324 nan 8.270 nan 0.000 0.447 362 T N 2.822 117.347 114.554 -0.048 0.000 2.795 362 T HA 0.527 4.880 4.350 0.006 0.000 0.282 362 T C -0.693 173.883 174.700 -0.207 0.000 0.980 362 T CA -0.498 61.479 62.100 -0.205 0.000 1.012 362 T CB 1.575 70.260 68.868 -0.305 0.000 0.936 362 T HN 0.665 nan 8.240 nan 0.000 0.457 363 A N 3.421 126.082 122.820 -0.265 0.000 2.267 363 A HA 0.713 5.036 4.320 0.006 0.000 0.315 363 A C -0.741 176.687 177.584 -0.260 0.000 1.297 363 A CA -0.647 51.314 52.037 -0.128 0.000 0.865 363 A CB -0.087 18.929 19.000 0.027 0.000 1.165 363 A HN 0.760 nan 8.150 nan 0.000 0.513 364 F N 1.482 121.465 119.950 0.056 0.000 2.391 364 F HA 0.616 5.156 4.527 0.022 0.000 0.359 364 F C 0.582 176.424 175.800 0.071 0.000 1.122 364 F CA 0.238 58.273 58.000 0.058 0.000 1.120 364 F CB 1.340 40.389 39.000 0.082 0.000 1.142 364 F HN 0.668 nan 8.300 nan 0.000 0.483 365 Q N 2.633 122.545 119.800 0.187 0.000 2.518 365 Q HA 0.566 4.910 4.340 0.006 0.000 0.254 365 Q C -1.839 174.212 176.000 0.084 0.000 0.962 365 Q CA -0.571 55.311 55.803 0.132 0.000 0.982 365 Q CB 1.726 30.520 28.738 0.093 0.000 1.516 365 Q HN 0.764 nan 8.270 nan 0.000 0.426 366 L N 3.098 124.373 121.223 0.087 0.000 2.261 366 L HA 0.665 5.009 4.340 0.006 0.000 0.289 366 L C -2.211 174.685 176.870 0.043 0.000 1.059 366 L CA -1.550 53.324 54.840 0.056 0.000 0.816 366 L CB -0.351 41.746 42.059 0.063 0.000 1.191 366 L HN 0.495 nan 8.230 nan 0.000 0.431 367 P HA 0.264 nan 4.420 nan 0.000 0.266 367 P C 1.198 178.514 177.300 0.025 0.000 1.186 367 P CA 1.743 64.855 63.100 0.020 0.000 0.767 367 P CB 0.666 32.368 31.700 0.004 0.000 0.820 368 G N 0.831 109.647 108.800 0.027 0.000 2.179 368 G HA2 -0.226 3.738 3.960 0.006 0.000 0.257 368 G HA3 -0.226 3.738 3.960 0.006 0.000 0.257 368 G C -0.185 174.734 174.900 0.031 0.000 1.010 368 G CA 0.346 45.462 45.100 0.026 0.000 0.736 368 G HN 0.724 nan 8.290 nan 0.000 0.513 369 D N -0.959 119.464 120.400 0.039 0.000 2.323 369 D HA 0.614 5.257 4.640 0.006 0.000 0.242 369 D C 0.646 176.978 176.300 0.055 0.000 1.347 369 D CA 0.310 54.338 54.000 0.047 0.000 0.988 369 D CB 0.519 41.352 40.800 0.054 0.000 1.314 369 D HN 0.446 nan 8.370 nan 0.000 0.564 370 A N 2.889 125.736 122.820 0.046 0.000 2.307 370 A HA 0.302 4.626 4.320 0.006 0.000 0.218 370 A C 2.174 179.784 177.584 0.043 0.000 1.228 370 A CA 0.809 52.874 52.037 0.046 0.000 0.857 370 A CB -0.260 18.762 19.000 0.036 0.000 0.897 370 A HN 0.527 nan 8.150 nan 0.000 0.495 371 R N -0.412 120.115 120.500 0.046 0.000 2.103 371 R HA 0.081 4.424 4.340 0.006 0.000 0.242 371 R C 0.975 177.294 176.300 0.031 0.000 1.142 371 R CA 2.014 58.135 56.100 0.036 0.000 0.960 371 R CB -1.145 29.183 30.300 0.046 0.000 0.858 371 R HN 0.802 nan 8.270 nan 0.000 0.439 372 V N 0.656 120.608 119.914 0.063 0.000 2.668 372 V HA 0.609 4.732 4.120 0.006 0.000 0.304 372 V C -1.561 174.596 176.094 0.106 0.000 1.071 372 V CA -0.939 61.398 62.300 0.063 0.000 0.894 372 V CB 2.000 33.869 31.823 0.077 0.000 1.008 372 V HN 0.622 nan 8.190 nan 0.000 0.425 373 R N 6.513 127.069 120.500 0.092 0.000 2.538 373 R HA 0.696 5.040 4.340 0.006 0.000 0.292 373 R C -1.445 174.937 176.300 0.136 0.000 1.008 373 R CA -0.599 55.575 56.100 0.123 0.000 0.896 373 R CB 2.425 32.782 30.300 0.096 0.000 1.187 373 R HN 0.618 nan 8.270 nan 0.000 0.440 374 I N 1.748 122.440 120.570 0.204 0.000 2.582 374 I HA 0.306 4.480 4.170 0.006 0.000 0.292 374 I C -0.255 176.043 176.117 0.301 0.000 1.066 374 I CA -0.727 60.706 61.300 0.222 0.000 1.053 374 I CB 2.423 40.544 38.000 0.202 0.000 1.241 374 I HN 0.628 nan 8.210 nan 0.000 0.421 375 S N 6.419 122.256 115.700 0.228 0.000 2.500 375 S HA 0.753 5.226 4.470 0.006 0.000 0.301 375 S C -1.056 173.666 174.600 0.203 0.000 1.092 375 S CA -0.734 57.593 58.200 0.211 0.000 1.030 375 S CB 2.273 65.556 63.200 0.138 0.000 1.031 375 S HN 0.467 nan 8.310 nan 0.000 0.483 376 L N 2.415 123.771 121.223 0.221 0.000 2.349 376 L HA 0.644 4.988 4.340 0.006 0.000 0.278 376 L C -1.730 175.193 176.870 0.088 0.000 0.996 376 L CA -0.188 54.753 54.840 0.168 0.000 0.825 376 L CB 1.435 43.647 42.059 0.255 0.000 1.243 376 L HN 0.702 nan 8.230 nan 0.000 0.412 377 D N 3.327 123.741 120.400 0.024 0.000 2.303 377 D HA 0.591 5.234 4.640 0.006 0.000 0.236 377 D C -0.135 176.146 176.300 -0.031 0.000 1.068 377 D CA 0.005 53.990 54.000 -0.024 0.000 0.830 377 D CB 1.847 42.480 40.800 -0.279 0.000 1.109 377 D HN 0.654 nan 8.370 nan 0.000 0.496 378 T N -1.797 112.733 114.554 -0.040 0.000 2.926 378 T HA 0.477 4.831 4.350 0.006 0.000 0.289 378 T C 0.160 174.756 174.700 -0.173 0.000 1.054 378 T CA -0.767 61.283 62.100 -0.084 0.000 1.015 378 T CB 1.673 70.481 68.868 -0.099 0.000 1.167 378 T HN 0.183 nan 8.240 nan 0.000 0.526 379 E N -0.950 119.106 120.200 -0.239 0.000 2.539 379 E HA -0.152 4.202 4.350 0.006 0.000 0.253 379 E C -0.368 176.248 176.600 0.028 0.000 1.145 379 E CA 0.246 56.412 56.400 -0.389 0.000 0.738 379 E CB -1.936 27.125 29.700 -1.065 0.000 1.308 379 E HN 0.609 nan 8.360 nan 0.000 0.409 380 L N 0.518 121.810 121.223 0.116 0.000 2.499 380 L HA 0.247 4.591 4.340 0.006 0.000 0.273 380 L C -0.074 177.015 176.870 0.364 0.000 1.195 380 L CA 1.127 56.082 54.840 0.191 0.000 0.882 380 L CB 0.615 42.702 42.059 0.047 0.000 1.133 380 L HN 0.124 nan 8.230 nan 0.000 0.483 381 T N 5.805 120.611 114.554 0.420 0.000 2.952 381 T HA 0.625 4.979 4.350 0.006 0.000 0.305 381 T C -0.691 174.185 174.700 0.293 0.000 1.064 381 T CA -0.542 61.823 62.100 0.442 0.000 1.008 381 T CB 1.507 70.780 68.868 0.676 0.000 1.078 381 T HN 0.471 nan 8.240 nan 0.000 0.459 382 M N 2.489 122.217 119.600 0.213 0.000 2.383 382 M HA 0.702 5.185 4.480 0.006 0.000 0.325 382 M C -0.898 175.437 176.300 0.058 0.000 1.092 382 M CA -0.646 54.739 55.300 0.142 0.000 0.961 382 M CB 2.122 34.813 32.600 0.152 0.000 1.672 382 M HN 0.303 nan 8.290 nan 0.000 0.438 383 V N 2.279 122.193 119.914 -0.001 0.000 2.656 383 V HA 0.544 4.668 4.120 0.006 0.000 0.307 383 V C -0.114 175.940 176.094 -0.068 0.000 1.051 383 V CA -1.077 61.177 62.300 -0.077 0.000 0.893 383 V CB 2.162 33.868 31.823 -0.196 0.000 0.999 383 V HN 0.737 nan 8.190 nan 0.000 0.426 384 R N 2.643 123.091 120.500 -0.085 0.000 2.489 384 R HA 0.219 4.563 4.340 0.006 0.000 0.287 384 R C 0.236 176.447 176.300 -0.148 0.000 1.053 384 R CA 0.022 56.056 56.100 -0.109 0.000 1.036 384 R CB 0.671 30.904 30.300 -0.112 0.000 0.966 384 R HN 0.696 nan 8.270 nan 0.000 0.432 385 E N 1.504 121.596 120.200 -0.179 0.000 2.641 385 E HA -0.010 4.343 4.350 0.006 0.000 0.224 385 E C -0.249 176.166 176.600 -0.309 0.000 0.951 385 E CA 0.074 56.341 56.400 -0.221 0.000 1.102 385 E CB 0.554 30.138 29.700 -0.193 0.000 1.091 385 E HN 0.669 nan 8.360 nan 0.000 0.507 386 D N 1.302 121.465 120.400 -0.395 0.000 2.383 386 D HA 0.022 4.666 4.640 0.006 0.000 0.248 386 D C 0.439 176.426 176.300 -0.521 0.000 1.170 386 D CA -0.345 53.253 54.000 -0.670 0.000 0.977 386 D CB 0.760 40.840 40.800 -1.200 0.000 1.120 386 D HN -0.158 nan 8.370 nan 0.000 0.481 387 N N -0.259 118.110 118.700 -0.552 0.000 2.401 387 N HA 0.030 4.774 4.740 0.006 0.000 0.264 387 N C -0.040 175.424 175.510 -0.076 0.000 1.238 387 N CA -0.551 52.348 53.050 -0.252 0.000 0.889 387 N CB -0.403 37.998 38.487 -0.143 0.000 1.196 387 N HN 0.213 nan 8.380 nan 0.000 0.511 388 F N 1.376 121.299 119.950 -0.046 0.000 2.502 388 F HA 0.048 4.579 4.527 0.006 0.000 0.298 388 F C 1.094 176.874 175.800 -0.033 0.000 1.111 388 F CA 0.218 58.196 58.000 -0.036 0.000 1.445 388 F CB -0.246 38.729 39.000 -0.042 0.000 1.081 388 F HN 0.185 nan 8.300 nan 0.000 0.558 389 D N -1.731 118.739 120.400 0.118 0.000 2.427 389 D HA 0.259 4.903 4.640 0.006 0.000 0.224 389 D C 1.812 178.129 176.300 0.028 0.000 1.157 389 D CA 0.459 54.494 54.000 0.058 0.000 0.828 389 D CB -0.202 40.614 40.800 0.026 0.000 0.974 389 D HN 0.282 nan 8.370 nan 0.000 0.498 390 G N -0.417 108.403 108.800 0.032 0.000 2.205 390 G HA2 -0.282 3.681 3.960 0.006 0.000 0.261 390 G HA3 -0.282 3.681 3.960 0.006 0.000 0.261 390 G C 0.194 175.086 174.900 -0.013 0.000 0.980 390 G CA 0.245 45.352 45.100 0.013 0.000 0.632 390 G HN 0.400 nan 8.290 nan 0.000 0.533 391 V N 1.781 121.673 119.914 -0.036 0.000 2.427 391 V HA 0.379 4.502 4.120 0.006 0.000 0.268 391 V C 0.471 176.495 176.094 -0.116 0.000 1.046 391 V CA -0.099 62.162 62.300 -0.066 0.000 0.970 391 V CB 1.624 33.404 31.823 -0.072 0.000 1.001 391 V HN 0.300 nan 8.190 nan 0.000 0.476 392 D N 4.596 124.924 120.400 -0.121 0.000 2.608 392 D HA 0.117 4.760 4.640 0.006 0.000 0.224 392 D C 1.496 177.571 176.300 -0.374 0.000 1.123 392 D CA 0.001 53.896 54.000 -0.175 0.000 1.030 392 D CB 0.138 40.891 40.800 -0.078 0.000 1.093 392 D HN 0.430 nan 8.370 nan 0.000 0.497 393 R N -0.219 120.083 120.500 -0.331 0.000 2.127 393 R HA -0.112 4.231 4.340 0.006 0.000 0.238 393 R C 1.831 177.852 176.300 -0.465 0.000 1.134 393 R CA 1.737 57.612 56.100 -0.376 0.000 0.975 393 R CB -0.075 30.068 30.300 -0.262 0.000 0.865 393 R HN 0.360 nan 8.270 nan 0.000 0.447 394 T N -3.731 110.596 114.554 -0.378 0.000 3.069 394 T HA 0.035 4.389 4.350 0.006 0.000 0.252 394 T C 0.122 174.726 174.700 -0.159 0.000 1.053 394 T CA -0.273 61.670 62.100 -0.263 0.000 0.964 394 T CB 0.166 68.925 68.868 -0.181 0.000 1.005 394 T HN 0.280 nan 8.240 nan 0.000 0.532 395 H N 2.394 121.425 119.070 -0.064 0.000 2.820 395 H HA -0.132 4.427 4.556 0.006 0.000 0.295 395 H C 0.627 175.940 175.328 -0.025 0.000 1.187 395 H CA 1.173 57.196 56.048 -0.043 0.000 1.144 395 H CB -2.063 27.671 29.762 -0.046 0.000 1.354 395 H HN 0.639 nan 8.280 nan 0.000 0.395 396 K N -2.557 117.866 120.400 0.038 0.000 3.446 396 K HA -0.228 4.095 4.320 0.006 0.000 0.312 396 K C 0.438 177.084 176.600 0.077 0.000 1.329 396 K CA 1.126 57.443 56.287 0.050 0.000 0.935 396 K CB -1.003 31.533 32.500 0.060 0.000 1.281 396 K HN 0.398 nan 8.250 nan 0.000 0.457 397 N N 0.725 119.457 118.700 0.055 0.000 2.408 397 N HA 0.122 4.866 4.740 0.006 0.000 0.260 397 N C 1.067 176.641 175.510 0.105 0.000 1.242 397 N CA -0.188 52.903 53.050 0.069 0.000 0.959 397 N CB 0.322 38.783 38.487 -0.042 0.000 1.201 397 N HN 0.303 nan 8.380 nan 0.000 0.511 398 W N 1.458 122.803 121.300 0.076 0.000 2.699 398 W HA 0.093 4.755 4.660 0.003 0.000 0.249 398 W C -0.448 176.122 176.519 0.086 0.000 1.280 398 W CA -0.134 57.304 57.345 0.156 0.000 1.345 398 W CB -0.581 29.031 29.460 0.254 0.000 1.128 398 W HN 0.451 nan 8.180 nan 0.000 0.642 399 R N 0.294 120.477 120.500 -0.528 0.000 2.707 399 R HA 0.542 4.886 4.340 0.006 0.000 0.272 399 R C -0.542 175.539 176.300 -0.366 0.000 1.011 399 R CA -1.081 54.708 56.100 -0.519 0.000 0.893 399 R CB 1.079 30.830 30.300 -0.915 0.000 1.233 399 R HN -0.196 nan 8.270 nan 0.000 0.464 400 R N 0.355 120.705 120.500 -0.250 0.000 2.734 400 R HA 0.099 4.443 4.340 0.006 0.000 0.266 400 R C 0.333 176.530 176.300 -0.172 0.000 1.044 400 R CA 0.708 56.694 56.100 -0.189 0.000 1.128 400 R CB 0.414 30.617 30.300 -0.162 0.000 1.010 400 R HN 0.898 nan 8.270 nan 0.000 0.461 401 T N -3.488 111.002 114.554 -0.106 0.000 3.091 401 T HA 0.016 4.369 4.350 0.006 0.000 0.277 401 T C 0.452 175.129 174.700 -0.038 0.000 0.996 401 T CA -0.320 61.727 62.100 -0.089 0.000 0.897 401 T CB 0.113 68.934 68.868 -0.077 0.000 1.109 401 T HN 0.655 nan 8.240 nan 0.000 0.534 402 D N 2.137 122.522 120.400 -0.025 0.000 2.339 402 D HA 0.157 4.801 4.640 0.006 0.000 0.217 402 D C 0.814 177.122 176.300 0.014 0.000 1.050 402 D CA -0.344 53.654 54.000 -0.003 0.000 0.856 402 D CB -0.087 40.714 40.800 0.001 0.000 0.922 402 D HN 0.749 nan 8.370 nan 0.000 0.518 403 I N -4.588 115.992 120.570 0.016 0.000 2.969 403 I HA 0.802 4.975 4.170 0.006 0.000 0.307 403 I C 0.107 176.297 176.117 0.122 0.000 1.149 403 I CA -1.282 60.078 61.300 0.100 0.000 1.008 403 I CB 2.350 40.386 38.000 0.060 0.000 1.232 403 I HN -0.172 nan 8.210 nan 0.000 0.435 404 G N 1.902 110.833 108.800 0.218 0.000 3.069 404 G HA2 0.405 4.369 3.960 0.006 0.000 0.205 404 G HA3 0.405 4.369 3.960 0.006 0.000 0.205 404 G C 0.366 175.461 174.900 0.325 0.000 1.771 404 G CA 0.377 45.607 45.100 0.217 0.000 0.739 404 G HN 0.972 nan 8.290 nan 0.000 0.784 405 V N -0.275 119.758 119.914 0.198 0.000 3.085 405 V HA 0.262 4.386 4.120 0.006 0.000 0.345 405 V C -0.187 175.734 176.094 -0.288 0.000 1.397 405 V CA 0.308 62.637 62.300 0.048 0.000 1.165 405 V CB 0.214 32.161 31.823 0.207 0.000 1.153 405 V HN 0.426 nan 8.190 nan 0.000 0.495 406 D N -0.178 120.025 120.400 -0.328 0.000 2.767 406 D HA -0.024 4.620 4.640 0.006 0.000 0.231 406 D C 0.141 175.812 176.300 -1.047 0.000 1.105 406 D CA -0.640 53.086 54.000 -0.456 0.000 1.024 406 D CB -0.425 40.241 40.800 -0.222 0.000 1.123 406 D HN 0.689 nan 8.370 nan 0.000 0.470 407 W N 2.764 123.184 121.300 -1.467 0.000 2.293 407 W HA 0.072 4.738 4.660 0.010 0.000 0.342 407 W C -1.342 174.840 176.519 -0.562 0.000 1.274 407 W CA -1.175 55.420 57.345 -1.250 0.000 1.290 407 W CB 0.739 29.902 29.460 -0.495 0.000 1.176 407 W HN 0.177 nan 8.180 nan 0.000 0.570 408 P HA 0.126 nan 4.420 nan 0.000 0.263 408 P C -0.669 176.253 177.300 -0.631 0.000 1.448 408 P CA -0.092 62.058 63.100 -1.582 0.000 0.983 408 P CB -0.307 30.383 31.700 -1.685 0.000 1.481 409 F N -0.523 119.215 119.950 -0.352 0.000 3.040 409 F HA -0.200 4.331 4.527 0.006 0.000 0.298 409 F C 1.328 177.013 175.800 -0.191 0.000 0.948 409 F CA 0.408 58.276 58.000 -0.220 0.000 1.022 409 F CB -2.678 36.212 39.000 -0.185 0.000 1.023 409 F HN -0.016 nan 8.300 nan 0.000 0.742 410 K N 0.523 120.867 120.400 -0.094 0.000 2.360 410 K HA -0.199 4.125 4.320 0.006 0.000 0.201 410 K C 2.165 178.743 176.600 -0.037 0.000 1.046 410 K CA 1.362 57.599 56.287 -0.085 0.000 0.945 410 K CB -0.108 32.326 32.500 -0.111 0.000 0.750 410 K HN 0.672 nan 8.250 nan 0.000 0.464 411 Q N 0.920 120.714 119.800 -0.010 0.000 2.378 411 Q HA -0.058 4.286 4.340 0.006 0.000 0.205 411 Q C 0.455 176.452 176.000 -0.005 0.000 0.954 411 Q CA 0.579 56.378 55.803 -0.006 0.000 0.901 411 Q CB -0.276 28.464 28.738 0.003 0.000 0.981 411 Q HN 0.294 nan 8.270 nan 0.000 0.483 412 L N 2.981 124.205 121.223 0.002 0.000 2.426 412 L HA 0.111 4.454 4.340 0.006 0.000 0.271 412 L C 0.108 176.963 176.870 -0.025 0.000 1.169 412 L CA -0.482 54.347 54.840 -0.019 0.000 0.836 412 L CB 0.342 42.383 42.059 -0.030 0.000 1.112 412 L HN -0.021 nan 8.230 nan 0.000 0.465 413 D N 1.532 121.914 120.400 -0.030 0.000 2.472 413 D HA -0.093 4.550 4.640 0.006 0.000 0.237 413 D C 0.669 176.952 176.300 -0.028 0.000 1.141 413 D CA 0.158 54.141 54.000 -0.028 0.000 0.875 413 D CB 0.833 41.615 40.800 -0.030 0.000 1.192 413 D HN 0.564 nan 8.370 nan 0.000 0.450 414 D N 1.320 121.706 120.400 -0.023 0.000 2.149 414 D HA -0.222 4.421 4.640 0.006 0.000 0.194 414 D C 1.835 178.124 176.300 -0.019 0.000 1.001 414 D CA 1.785 55.773 54.000 -0.020 0.000 0.849 414 D CB 0.166 40.956 40.800 -0.017 0.000 0.939 414 D HN 0.521 nan 8.370 nan 0.000 0.449 415 K N -0.583 119.804 120.400 -0.022 0.000 2.362 415 K HA -0.103 4.220 4.320 0.006 0.000 0.200 415 K C 0.854 177.435 176.600 -0.031 0.000 1.046 415 K CA 1.365 57.638 56.287 -0.024 0.000 0.952 415 K CB 0.117 32.602 32.500 -0.025 0.000 0.753 415 K HN 0.027 nan 8.250 nan 0.000 0.466 416 D N 0.484 120.861 120.400 -0.038 0.000 2.339 416 D HA 0.197 4.840 4.640 0.006 0.000 0.217 416 D C -0.160 176.111 176.300 -0.048 0.000 1.050 416 D CA 0.300 54.268 54.000 -0.053 0.000 0.856 416 D CB 0.383 41.141 40.800 -0.070 0.000 0.922 416 D HN 0.331 nan 8.370 nan 0.000 0.518 417 I N -0.300 120.256 120.570 -0.024 0.000 2.686 417 I HA 0.327 4.501 4.170 0.006 0.000 0.295 417 I C -1.674 174.467 176.117 0.039 0.000 1.114 417 I CA -0.962 60.337 61.300 -0.002 0.000 1.038 417 I CB 2.029 40.024 38.000 -0.008 0.000 1.238 417 I HN -0.183 nan 8.210 nan 0.000 0.420 418 C N 7.608 126.961 119.300 0.088 0.000 2.316 418 C HA 0.559 5.022 4.460 0.006 0.000 0.324 418 C C -0.196 174.916 174.990 0.204 0.000 1.226 418 C CA -0.542 58.562 59.018 0.143 0.000 1.450 418 C CB 0.216 28.073 27.740 0.196 0.000 2.123 418 C HN 0.824 nan 8.230 nan 0.000 0.454 419 R N 4.618 125.222 120.500 0.173 0.000 2.296 419 R HA 0.257 4.601 4.340 0.006 0.000 0.327 419 R C -0.611 175.798 176.300 0.183 0.000 1.137 419 R CA -0.350 55.886 56.100 0.226 0.000 1.020 419 R CB 0.551 30.948 30.300 0.162 0.000 1.110 419 R HN 0.711 nan 8.270 nan 0.000 0.499 420 F N 4.998 124.973 119.950 0.043 0.000 2.538 420 F HA 0.127 4.657 4.527 0.005 0.000 0.371 420 F C -1.272 174.392 175.800 -0.228 0.000 1.087 420 F CA -1.812 56.101 58.000 -0.144 0.000 1.250 420 F CB 0.989 39.881 39.000 -0.181 0.000 1.110 420 F HN 0.410 nan 8.300 nan 0.000 0.570 421 P HA -0.032 nan 4.420 nan 0.000 0.227 421 P C -1.126 175.775 177.300 -0.665 0.000 1.161 421 P CA 1.068 63.701 63.100 -0.778 0.000 0.788 421 P CB 0.137 31.164 31.700 -1.122 0.000 0.822 422 Y N -0.120 119.809 120.300 -0.619 0.000 2.496 422 Y HA 0.641 5.194 4.550 0.005 0.000 0.331 422 Y C 0.865 176.708 175.900 -0.096 0.000 1.140 422 Y CA -2.667 55.214 58.100 -0.365 0.000 1.166 422 Y CB 0.134 38.309 38.460 -0.476 0.000 1.249 422 Y HN -0.178 nan 8.280 nan 0.000 0.479 423 A N 1.122 124.014 122.820 0.121 0.000 2.351 423 A HA 0.598 4.922 4.320 0.006 0.000 0.257 423 A C -0.797 176.846 177.584 0.099 0.000 1.087 423 A CA -0.483 51.602 52.037 0.081 0.000 0.798 423 A CB 0.141 19.175 19.000 0.058 0.000 1.033 423 A HN 0.534 nan 8.150 nan 0.000 0.488 424 V N 2.703 122.640 119.914 0.038 0.000 2.384 424 V HA 0.371 4.495 4.120 0.006 0.000 0.287 424 V C -0.467 175.662 176.094 0.058 0.000 1.020 424 V CA -0.386 61.939 62.300 0.041 0.000 0.850 424 V CB 1.086 32.875 31.823 -0.057 0.000 0.987 424 V HN 0.772 nan 8.190 nan 0.000 0.436 425 L N 4.937 126.235 121.223 0.126 0.000 2.296 425 L HA 0.636 4.979 4.340 0.006 0.000 0.286 425 L C -0.223 176.769 176.870 0.202 0.000 1.023 425 L CA 0.303 55.234 54.840 0.151 0.000 0.812 425 L CB 1.396 43.541 42.059 0.143 0.000 1.223 425 L HN 0.801 nan 8.230 nan 0.000 0.421 426 E N 3.902 124.193 120.200 0.152 0.000 2.210 426 E HA 0.573 4.927 4.350 0.006 0.000 0.266 426 E C -1.807 174.878 176.600 0.142 0.000 0.883 426 E CA -0.816 55.666 56.400 0.136 0.000 0.761 426 E CB 1.909 31.655 29.700 0.077 0.000 1.156 426 E HN 0.504 nan 8.360 nan 0.000 0.412 427 V N 4.570 124.575 119.914 0.152 0.000 2.378 427 V HA 0.334 4.457 4.120 0.006 0.000 0.288 427 V C -0.739 175.392 176.094 0.061 0.000 1.016 427 V CA -0.823 61.540 62.300 0.104 0.000 0.840 427 V CB 1.388 33.284 31.823 0.122 0.000 0.994 427 V HN 0.595 nan 8.190 nan 0.000 0.431 428 K N 5.453 125.881 120.400 0.048 0.000 2.389 428 K HA 0.643 4.967 4.320 0.006 0.000 0.261 428 K C -0.923 175.686 176.600 0.016 0.000 1.014 428 K CA -0.022 56.285 56.287 0.034 0.000 0.920 428 K CB 1.187 33.714 32.500 0.046 0.000 1.149 428 K HN 0.554 nan 8.250 nan 0.000 0.444 429 L N 2.561 123.783 121.223 -0.002 0.000 2.322 429 L HA 0.426 4.770 4.340 0.006 0.000 0.279 429 L C 0.066 176.933 176.870 -0.006 0.000 1.036 429 L CA -0.624 54.205 54.840 -0.018 0.000 0.807 429 L CB 1.563 43.594 42.059 -0.046 0.000 1.226 429 L HN 0.450 nan 8.230 nan 0.000 0.433 430 Q N 2.061 121.859 119.800 -0.003 0.000 2.907 430 Q HA 0.248 4.592 4.340 0.006 0.000 0.262 430 Q C -1.029 174.969 176.000 -0.002 0.000 0.997 430 Q CA -0.332 55.472 55.803 0.002 0.000 0.797 430 Q CB 1.484 30.229 28.738 0.012 0.000 1.228 430 Q HN 0.587 nan 8.270 nan 0.000 0.466 431 T N 1.718 116.265 114.554 -0.011 0.000 2.832 431 T HA 0.220 4.574 4.350 0.006 0.000 0.296 431 T C 0.441 175.137 174.700 -0.007 0.000 0.968 431 T CA -0.203 61.889 62.100 -0.014 0.000 1.107 431 T CB 0.981 69.833 68.868 -0.026 0.000 0.916 431 T HN 0.580 nan 8.240 nan 0.000 0.517 432 Q N 1.725 121.524 119.800 -0.003 0.000 2.281 432 Q HA 0.562 4.905 4.340 0.006 0.000 0.267 432 Q C 0.361 176.360 176.000 -0.002 0.000 1.053 432 Q CA -0.471 55.332 55.803 0.001 0.000 0.905 432 Q CB -0.856 27.885 28.738 0.005 0.000 1.195 432 Q HN 1.017 nan 8.270 nan 0.000 0.398 433 L N 1.907 123.129 121.223 -0.002 0.000 2.525 433 L HA 0.607 4.950 4.340 0.006 0.000 0.278 433 L C 1.205 178.074 176.870 -0.002 0.000 1.218 433 L CA 0.477 55.315 54.840 -0.003 0.000 0.878 433 L CB 0.337 42.395 42.059 -0.002 0.000 1.127 433 L HN 1.217 nan 8.230 nan 0.000 0.492 434 G N 2.320 111.118 108.800 -0.003 0.000 4.644 434 G HA2 0.435 4.399 3.960 0.006 0.000 0.307 434 G HA3 0.435 4.399 3.960 0.006 0.000 0.307 434 G C 0.329 175.225 174.900 -0.007 0.000 1.331 434 G CA -0.116 44.981 45.100 -0.005 0.000 1.059 434 G HN 0.884 nan 8.290 nan 0.000 0.590 435 Q N -0.334 119.461 119.800 -0.007 0.000 2.370 435 Q HA 0.578 4.921 4.340 0.006 0.000 0.186 435 Q C 0.483 176.473 176.000 -0.017 0.000 1.093 435 Q CA 0.132 55.930 55.803 -0.010 0.000 1.142 435 Q CB 0.526 29.260 28.738 -0.007 0.000 1.175 435 Q HN 0.446 nan 8.270 nan 0.000 0.625 436 E N 0.349 120.535 120.200 -0.023 0.000 2.235 436 E HA 0.443 4.796 4.350 0.006 0.000 0.265 436 E C -2.629 173.939 176.600 -0.053 0.000 0.940 436 E CA -2.084 54.294 56.400 -0.036 0.000 0.819 436 E CB 0.295 29.973 29.700 -0.036 0.000 1.206 436 E HN 0.343 nan 8.360 nan 0.000 0.409 437 P HA 0.220 nan 4.420 nan 0.000 0.266 437 P C -2.368 174.837 177.300 -0.158 0.000 1.195 437 P CA -0.848 62.177 63.100 -0.125 0.000 0.768 437 P CB -0.099 31.509 31.700 -0.154 0.000 0.838 438 P HA -0.135 nan 4.420 nan 0.000 0.264 438 P C 1.154 178.300 177.300 -0.255 0.000 1.173 438 P CA 0.452 63.436 63.100 -0.193 0.000 0.761 438 P CB 0.403 31.936 31.700 -0.278 0.000 0.794 439 E N 4.520 124.667 120.200 -0.090 0.000 2.153 439 E HA -0.192 4.162 4.350 0.006 0.000 0.194 439 E C 1.723 178.288 176.600 -0.058 0.000 0.988 439 E CA 1.649 58.017 56.400 -0.053 0.000 0.811 439 E CB -1.061 28.657 29.700 0.030 0.000 0.746 439 E HN 0.720 nan 8.360 nan 0.000 0.466 440 W N 1.851 123.071 121.300 -0.132 0.000 2.436 440 W HA 0.000 4.664 4.660 0.006 0.000 0.284 440 W C 1.644 178.043 176.519 -0.201 0.000 1.225 440 W CA 0.776 58.009 57.345 -0.186 0.000 1.271 440 W CB -0.923 28.287 29.460 -0.416 0.000 1.114 440 W HN -0.121 nan 8.180 nan 0.000 0.559 441 V N 2.456 121.666 119.914 -1.172 0.000 2.307 441 V HA -0.263 3.860 4.120 0.006 0.000 0.245 441 V C 2.906 178.713 176.094 -0.477 0.000 1.045 441 V CA 2.283 63.953 62.300 -1.049 0.000 1.024 441 V CB -1.006 30.168 31.823 -1.083 0.000 0.651 441 V HN 0.069 nan 8.190 nan 0.000 0.449 442 R N 0.124 120.419 120.500 -0.341 0.000 2.083 442 R HA -0.187 4.156 4.340 0.006 0.000 0.237 442 R C 2.605 178.821 176.300 -0.140 0.000 1.137 442 R CA 2.001 57.985 56.100 -0.192 0.000 0.951 442 R CB -0.663 29.556 30.300 -0.134 0.000 0.851 442 R HN 0.713 nan 8.270 nan 0.000 0.434 443 E N 1.393 121.529 120.200 -0.106 0.000 2.058 443 E HA -0.205 4.149 4.350 0.006 0.000 0.194 443 E C 1.799 178.359 176.600 -0.066 0.000 0.997 443 E CA 1.575 57.946 56.400 -0.047 0.000 0.801 443 E CB -0.791 28.916 29.700 0.012 0.000 0.746 443 E HN 0.189 nan 8.360 nan 0.000 0.450 444 L N 1.060 122.223 121.223 -0.100 0.000 1.970 444 L HA -0.133 4.211 4.340 0.006 0.000 0.212 444 L C 2.965 179.702 176.870 -0.222 0.000 1.071 444 L CA 2.812 57.573 54.840 -0.132 0.000 0.751 444 L CB -0.779 41.200 42.059 -0.133 0.000 0.889 444 L HN 0.451 nan 8.230 nan 0.000 0.432 445 V N -2.232 117.510 119.914 -0.285 0.000 2.490 445 V HA -0.049 4.075 4.120 0.006 0.000 0.250 445 V C 2.166 178.153 176.094 -0.179 0.000 1.061 445 V CA 1.640 63.720 62.300 -0.367 0.000 1.064 445 V CB -1.997 29.666 31.823 -0.267 0.000 0.670 445 V HN 0.491 nan 8.190 nan 0.000 0.461 446 G N 0.621 109.357 108.800 -0.107 0.000 2.985 446 G HA2 0.159 4.122 3.960 0.006 0.000 0.209 446 G HA3 0.159 4.122 3.960 0.006 0.000 0.209 446 G C 0.743 175.626 174.900 -0.027 0.000 1.165 446 G CA 0.608 45.681 45.100 -0.046 0.000 0.776 446 G HN 0.827 nan 8.290 nan 0.000 0.541 447 S N -0.153 115.515 115.700 -0.054 0.000 2.632 447 S HA 0.147 4.621 4.470 0.006 0.000 0.267 447 S C 1.599 176.191 174.600 -0.013 0.000 1.276 447 S CA -0.025 58.176 58.200 0.001 0.000 0.998 447 S CB 0.713 63.891 63.200 -0.037 0.000 0.953 447 S HN 0.500 nan 8.310 nan 0.000 0.547 448 H N 1.143 120.187 119.070 -0.042 0.000 2.560 448 H HA 0.010 4.570 4.556 0.007 0.000 0.283 448 H C 1.232 176.533 175.328 -0.044 0.000 1.028 448 H CA 0.533 56.557 56.048 -0.039 0.000 1.221 448 H CB -0.494 29.247 29.762 -0.035 0.000 1.363 448 H HN 0.431 nan 8.280 nan 0.000 0.594 449 L N 1.490 122.368 121.223 -0.575 0.000 2.141 449 L HA -0.027 4.317 4.340 0.006 0.000 0.209 449 L C 1.245 177.987 176.870 -0.214 0.000 1.094 449 L CA 0.872 55.444 54.840 -0.447 0.000 0.763 449 L CB -0.304 41.522 42.059 -0.388 0.000 0.908 449 L HN 0.365 nan 8.230 nan 0.000 0.437 450 V N -3.403 116.404 119.914 -0.178 0.000 2.960 450 V HA 0.563 4.687 4.120 0.006 0.000 0.315 450 V C -0.438 175.647 176.094 -0.016 0.000 1.087 450 V CA -0.876 61.360 62.300 -0.106 0.000 0.982 450 V CB 2.140 33.806 31.823 -0.262 0.000 1.039 450 V HN 0.189 nan 8.190 nan 0.000 0.437 451 E N 3.459 123.688 120.200 0.049 0.000 2.182 451 E HA 0.527 4.881 4.350 0.006 0.000 0.258 451 E C -2.828 173.770 176.600 -0.004 0.000 0.879 451 E CA -2.386 54.021 56.400 0.012 0.000 0.754 451 E CB 2.236 31.910 29.700 -0.043 0.000 1.162 451 E HN 0.637 nan 8.360 nan 0.000 0.419 452 P HA -0.006 nan 4.420 nan 0.000 0.267 452 P C -0.931 176.146 177.300 -0.372 0.000 1.205 452 P CA -0.095 62.900 63.100 -0.175 0.000 0.765 452 P CB 0.748 32.396 31.700 -0.087 0.000 0.828 453 V N 6.407 126.005 119.914 -0.527 0.000 2.465 453 V HA 0.139 4.262 4.120 0.006 0.000 0.263 453 V C -1.618 174.279 176.094 -0.328 0.000 0.981 453 V CA -1.250 60.735 62.300 -0.526 0.000 0.838 453 V CB 1.175 32.372 31.823 -1.044 0.000 1.068 453 V HN 0.423 nan 8.190 nan 0.000 0.458 454 P HA -0.184 nan 4.420 nan 0.000 0.217 454 P C 1.127 178.388 177.300 -0.065 0.000 1.162 454 P CA 1.629 64.642 63.100 -0.144 0.000 0.901 454 P CB 0.236 31.895 31.700 -0.067 0.000 0.793 455 K N -2.163 118.260 120.400 0.038 0.000 2.417 455 K HA 0.095 4.419 4.320 0.006 0.000 0.196 455 K C 0.450 177.093 176.600 0.071 0.000 1.023 455 K CA -0.521 55.835 56.287 0.116 0.000 1.122 455 K CB -0.441 32.211 32.500 0.253 0.000 0.850 455 K HN 0.091 nan 8.250 nan 0.000 0.521 456 F N 2.007 121.748 119.950 -0.347 0.000 2.629 456 F HA -0.060 4.470 4.527 0.005 0.000 0.369 456 F C 0.251 175.826 175.800 -0.375 0.000 1.125 456 F CA 0.535 58.057 58.000 -0.796 0.000 1.330 456 F CB 0.646 39.229 39.000 -0.694 0.000 1.071 456 F HN -0.189 nan 8.300 nan 0.000 0.595 457 S N 5.446 120.343 115.700 -1.338 0.000 2.689 457 S HA 0.303 4.777 4.470 0.006 0.000 0.274 457 S C 0.283 174.362 174.600 -0.869 0.000 1.176 457 S CA -0.857 56.916 58.200 -0.712 0.000 1.014 457 S CB 1.121 64.232 63.200 -0.148 0.000 1.071 457 S HN 0.786 nan 8.310 nan 0.000 0.478 458 K N 2.625 122.607 120.400 -0.696 0.000 2.097 458 K HA -0.080 4.244 4.320 0.006 0.000 0.206 458 K C 1.481 177.952 176.600 -0.215 0.000 1.049 458 K CA 1.454 57.489 56.287 -0.419 0.000 0.933 458 K CB -0.297 32.098 32.500 -0.175 0.000 0.717 458 K HN 0.646 nan 8.250 nan 0.000 0.442 459 F N 2.290 121.925 119.950 -0.525 0.000 2.046 459 F HA -0.177 4.354 4.527 0.006 0.000 0.297 459 F C 1.906 177.567 175.800 -0.232 0.000 1.123 459 F CA 1.240 58.822 58.000 -0.697 0.000 1.199 459 F CB -0.486 37.914 39.000 -1.000 0.000 0.972 459 F HN -0.125 nan 8.300 nan 0.000 0.474 460 I N -0.522 119.869 120.570 -0.299 0.000 2.226 460 I HA -0.327 3.847 4.170 0.006 0.000 0.245 460 I C 2.497 178.625 176.117 0.018 0.000 1.100 460 I CA 1.788 62.972 61.300 -0.194 0.000 1.374 460 I CB -0.730 37.243 38.000 -0.045 0.000 1.057 460 I HN 0.244 nan 8.210 nan 0.000 0.413 461 H N 0.784 119.905 119.070 0.085 0.000 2.353 461 H HA -0.129 4.431 4.556 0.007 0.000 0.300 461 H C 2.206 177.573 175.328 0.064 0.000 1.090 461 H CA 1.942 58.133 56.048 0.238 0.000 1.327 461 H CB -0.360 29.559 29.762 0.262 0.000 1.383 461 H HN 0.263 nan 8.280 nan 0.000 0.508 462 G N -0.314 108.515 108.800 0.048 0.000 2.421 462 G HA2 -0.237 3.727 3.960 0.006 0.000 0.216 462 G HA3 -0.237 3.727 3.960 0.006 0.000 0.216 462 G C 1.848 176.667 174.900 -0.134 0.000 1.171 462 G CA 1.163 46.261 45.100 -0.003 0.000 0.775 462 G HN 0.369 nan 8.290 nan 0.000 0.543 463 V N 1.584 121.336 119.914 -0.269 0.000 2.295 463 V HA -0.149 3.974 4.120 0.006 0.000 0.246 463 V C 3.338 179.160 176.094 -0.454 0.000 1.049 463 V CA 2.171 64.208 62.300 -0.438 0.000 1.024 463 V CB -0.882 30.439 31.823 -0.837 0.000 0.648 463 V HN 0.482 nan 8.190 nan 0.000 0.447 464 A N -0.596 121.986 122.820 -0.396 0.000 1.930 464 A HA -0.185 4.139 4.320 0.006 0.000 0.217 464 A C 2.377 179.816 177.584 -0.242 0.000 1.175 464 A CA 2.373 54.222 52.037 -0.313 0.000 0.627 464 A CB -0.782 18.087 19.000 -0.217 0.000 0.815 464 A HN 0.520 nan 8.150 nan 0.000 0.443 465 T N 0.118 114.524 114.554 -0.247 0.000 2.809 465 T HA 0.044 4.398 4.350 0.006 0.000 0.260 465 T C 1.769 176.404 174.700 -0.109 0.000 1.039 465 T CA 1.321 63.314 62.100 -0.177 0.000 1.141 465 T CB -0.251 68.502 68.868 -0.192 0.000 0.869 465 T HN 0.336 nan 8.240 nan 0.000 0.437 466 L N 0.087 121.246 121.223 -0.107 0.000 2.209 466 L HA 0.253 4.596 4.340 0.006 0.000 0.207 466 L C 1.110 177.933 176.870 -0.079 0.000 1.094 466 L CA 0.766 55.563 54.840 -0.072 0.000 0.790 466 L CB -0.094 41.932 42.059 -0.055 0.000 0.932 466 L HN 0.175 nan 8.230 nan 0.000 0.447 467 L N 1.293 122.443 121.223 -0.122 0.000 3.108 467 L HA 0.145 4.488 4.340 0.006 0.000 0.251 467 L C 1.234 178.022 176.870 -0.137 0.000 1.315 467 L CA -0.361 54.415 54.840 -0.107 0.000 1.048 467 L CB -0.187 41.803 42.059 -0.114 0.000 1.432 467 L HN 0.261 nan 8.230 nan 0.000 0.543 468 N N -0.532 118.101 118.700 -0.111 0.000 2.166 468 N HA -0.223 4.520 4.740 0.006 0.000 0.186 468 N C 0.840 176.306 175.510 -0.075 0.000 1.019 468 N CA 1.424 54.413 53.050 -0.102 0.000 0.856 468 N CB -0.041 38.400 38.487 -0.077 0.000 0.993 468 N HN 0.294 nan 8.380 nan 0.000 0.426 469 D N 0.281 120.647 120.400 -0.056 0.000 2.347 469 D HA -0.050 4.594 4.640 0.006 0.000 0.215 469 D C 1.625 177.899 176.300 -0.043 0.000 0.976 469 D CA 0.600 54.576 54.000 -0.040 0.000 0.884 469 D CB 0.204 40.988 40.800 -0.027 0.000 0.915 469 D HN 0.539 nan 8.370 nan 0.000 0.526 470 K N 0.817 121.178 120.400 -0.064 0.000 2.244 470 K HA 0.010 4.333 4.320 0.006 0.000 0.200 470 K C 0.764 177.327 176.600 -0.062 0.000 1.052 470 K CA 0.084 56.328 56.287 -0.072 0.000 0.980 470 K CB 0.604 33.046 32.500 -0.096 0.000 0.838 470 K HN -0.013 nan 8.250 nan 0.000 0.481 471 V N 0.531 120.384 119.914 -0.101 0.000 2.775 471 V HA 0.160 4.283 4.120 0.006 0.000 0.299 471 V C -0.051 176.089 176.094 0.078 0.000 1.062 471 V CA -0.256 62.017 62.300 -0.045 0.000 1.063 471 V CB 1.462 33.146 31.823 -0.231 0.000 0.994 471 V HN 0.103 nan 8.190 nan 0.000 0.483 472 D N 1.553 122.100 120.400 0.245 0.000 2.398 472 D HA 0.221 4.864 4.640 0.006 0.000 0.210 472 D C 0.258 176.638 176.300 0.134 0.000 1.094 472 D CA 0.453 54.538 54.000 0.142 0.000 0.839 472 D CB 0.877 41.721 40.800 0.073 0.000 0.963 472 D HN 0.694 nan 8.370 nan 0.000 0.506 473 S N -0.050 115.782 115.700 0.219 0.000 2.564 473 S HA 0.624 5.097 4.470 0.006 0.000 0.274 473 S C -0.451 174.141 174.600 -0.013 0.000 1.124 473 S CA -0.671 57.574 58.200 0.074 0.000 0.869 473 S CB 2.444 65.692 63.200 0.080 0.000 1.105 473 S HN -0.031 nan 8.310 nan 0.000 0.472 474 I N 2.646 123.101 120.570 -0.192 0.000 2.619 474 I HA 0.414 4.588 4.170 0.006 0.000 0.292 474 I C -2.422 173.345 176.117 -0.583 0.000 1.100 474 I CA -2.489 58.640 61.300 -0.285 0.000 1.043 474 I CB 2.655 40.528 38.000 -0.211 0.000 1.239 474 I HN 0.400 nan 8.210 nan 0.000 0.420 475 P HA 0.069 nan 4.420 nan 0.000 0.269 475 P C 0.063 176.829 177.300 -0.890 0.000 1.215 475 P CA 0.037 62.487 63.100 -1.084 0.000 0.780 475 P CB 0.545 31.171 31.700 -1.790 0.000 0.898 476 F N -0.781 118.941 119.950 -0.380 0.000 2.802 476 F HA 0.077 4.608 4.527 0.006 0.000 0.300 476 F C 1.871 177.694 175.800 0.038 0.000 1.168 476 F CA 0.161 58.090 58.000 -0.119 0.000 1.433 476 F CB -0.998 37.988 39.000 -0.023 0.000 1.115 476 F HN 0.459 nan 8.300 nan 0.000 0.582 477 W N -0.110 121.355 121.300 0.274 0.000 3.180 477 W HA 0.384 5.049 4.660 0.008 0.000 0.254 477 W C -0.336 176.411 176.519 0.380 0.000 1.318 477 W CA -0.367 57.161 57.345 0.305 0.000 1.608 477 W CB -0.825 28.849 29.460 0.357 0.000 1.124 477 W HN -0.215 nan 8.180 nan 0.000 0.694 478 L N 1.479 122.755 121.223 0.089 0.000 2.319 478 L HA 0.489 4.833 4.340 0.006 0.000 0.267 478 L C -1.992 174.921 176.870 0.072 0.000 1.011 478 L CA -2.677 52.231 54.840 0.113 0.000 0.818 478 L CB 1.416 43.448 42.059 -0.046 0.000 1.316 478 L HN -0.491 nan 8.230 nan 0.000 0.432 479 P HA -0.051 nan 4.420 nan 0.000 0.256 479 P C -0.660 176.666 177.300 0.044 0.000 1.173 479 P CA 0.398 63.543 63.100 0.075 0.000 0.768 479 P CB 0.096 31.834 31.700 0.063 0.000 0.758 480 Q N 0.000 119.844 119.800 0.073 0.000 2.315 480 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 480 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 480 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 480 Q HN 0.000 nan 8.270 nan 0.000 0.481