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 1f51_1_B DATA FIRST_RESID 211 DATA SEQUENCE NISDTALTNE LIHLLGHSRH DWMNKLQLIK GNLSLQKYDR VFEMIEEMVI DATA SEQUENCE DAKHESKLSN LKTPHLAFDF LTFNWKTHYM TLEYEVLGEI KDLSAYDQKL DATA SEQUENCE AKLMRKLFHL FDQAVSRESE NHLTVSLQTD HPDRQLILYL DFHGAFADPS DATA SEQUENCE AFDDIRQNGY EDVDIMRFEI TSHECLIEIG LD 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 211 N HA 0.000 nan 4.740 nan 0.000 0.220 211 N C 0.000 175.514 175.510 0.007 0.000 1.280 211 N CA 0.000 53.054 53.050 0.006 0.000 0.885 211 N CB 0.000 38.491 38.487 0.006 0.000 1.341 212 I N 1.745 122.318 120.570 0.006 0.000 2.598 212 I HA 0.056 4.226 4.170 0.000 0.000 0.284 212 I C 1.224 177.346 176.117 0.007 0.000 1.140 212 I CA 0.651 61.955 61.300 0.007 0.000 1.420 212 I CB 0.510 38.513 38.000 0.006 0.000 1.387 212 I HN 0.256 nan 8.210 nan 0.000 0.553 213 S N 4.701 120.407 115.700 0.009 0.000 2.592 213 S HA 0.143 4.613 4.470 0.000 0.000 0.271 213 S C -0.261 174.344 174.600 0.009 0.000 1.326 213 S CA -0.863 57.343 58.200 0.010 0.000 1.024 213 S CB 0.252 63.460 63.200 0.014 0.000 0.921 213 S HN 0.545 nan 8.310 nan 0.000 0.527 214 D N 1.426 121.831 120.400 0.009 0.000 2.419 214 D HA 0.010 4.650 4.640 0.000 0.000 0.236 214 D C 0.973 177.279 176.300 0.010 0.000 1.165 214 D CA 0.226 54.230 54.000 0.007 0.000 0.882 214 D CB 0.232 41.035 40.800 0.005 0.000 1.201 214 D HN 0.507 nan 8.370 nan 0.000 0.443 215 T N -1.897 112.662 114.554 0.008 0.000 3.206 215 T HA 0.405 4.755 4.350 0.000 0.000 0.253 215 T C 0.855 175.561 174.700 0.011 0.000 1.042 215 T CA 0.372 62.477 62.100 0.010 0.000 0.931 215 T CB -0.236 68.636 68.868 0.008 0.000 1.029 215 T HN 0.418 nan 8.240 nan 0.000 0.564 216 A N 0.467 123.294 122.820 0.012 0.000 1.997 216 A HA 0.398 4.718 4.320 0.000 0.000 0.198 216 A C 1.717 179.316 177.584 0.024 0.000 1.449 216 A CA 0.171 52.216 52.037 0.014 0.000 0.908 216 A CB -0.611 18.392 19.000 0.006 0.000 0.984 216 A HN 0.449 nan 8.150 nan 0.000 0.487 217 L N 0.487 121.722 121.223 0.021 0.000 2.042 217 L HA -0.128 4.212 4.340 0.000 0.000 0.210 217 L C 2.286 179.183 176.870 0.044 0.000 1.076 217 L CA 2.908 57.766 54.840 0.030 0.000 0.749 217 L CB -1.096 40.975 42.059 0.021 0.000 0.893 217 L HN 0.359 nan 8.230 nan 0.000 0.432 218 T N 0.082 114.657 114.554 0.034 0.000 2.607 218 T HA -0.187 4.164 4.350 0.000 0.000 0.267 218 T C 1.685 176.413 174.700 0.047 0.000 1.049 218 T CA 1.885 64.007 62.100 0.036 0.000 1.162 218 T CB -0.263 68.620 68.868 0.025 0.000 0.863 218 T HN 0.388 nan 8.240 nan 0.000 0.424 219 N N 0.673 119.399 118.700 0.042 0.000 2.459 219 N HA -0.006 4.734 4.740 0.000 0.000 0.181 219 N C 1.653 177.210 175.510 0.080 0.000 1.046 219 N CA 0.529 53.608 53.050 0.049 0.000 0.904 219 N CB -0.022 38.479 38.487 0.023 0.000 0.964 219 N HN 0.379 nan 8.380 nan 0.000 0.444 220 E N 0.014 120.270 120.200 0.094 0.000 2.452 220 E HA 0.031 4.381 4.350 0.000 0.000 0.197 220 E C 1.503 178.222 176.600 0.199 0.000 1.022 220 E CA -0.127 56.367 56.400 0.156 0.000 0.890 220 E CB 0.360 30.145 29.700 0.141 0.000 0.918 220 E HN 0.198 nan 8.360 nan 0.000 0.496 221 L N 0.440 121.748 121.223 0.141 0.000 2.084 221 L HA 0.043 4.383 4.340 0.000 0.000 0.202 221 L C 2.040 178.975 176.870 0.109 0.000 1.074 221 L CA 1.265 56.183 54.840 0.129 0.000 0.757 221 L CB -0.466 41.648 42.059 0.092 0.000 0.918 221 L HN -0.029 nan 8.230 nan 0.000 0.444 222 I N -0.173 120.453 120.570 0.093 0.000 2.145 222 I HA -0.397 3.774 4.170 0.000 0.000 0.244 222 I C 2.662 178.827 176.117 0.080 0.000 1.075 222 I CA 1.924 63.266 61.300 0.069 0.000 1.332 222 I CB -0.757 37.280 38.000 0.062 0.000 1.033 222 I HN 0.496 nan 8.210 nan 0.000 0.410 223 H N 1.561 120.649 119.070 0.029 0.000 2.267 223 H HA -0.166 4.390 4.556 0.001 0.000 0.297 223 H C 2.359 177.711 175.328 0.040 0.000 1.080 223 H CA 1.939 58.011 56.048 0.041 0.000 1.278 223 H CB -0.054 29.757 29.762 0.081 0.000 1.365 223 H HN 0.251 nan 8.280 nan 0.000 0.489 224 L N 0.522 121.773 121.223 0.047 0.000 2.017 224 L HA -0.211 4.129 4.340 0.000 0.000 0.208 224 L C 2.991 179.691 176.870 -0.284 0.000 1.073 224 L CA 0.919 55.671 54.840 -0.146 0.000 0.745 224 L CB -0.535 41.596 42.059 0.119 0.000 0.894 224 L HN 0.292 nan 8.230 nan 0.000 0.432 225 L N -0.209 120.960 121.223 -0.091 0.000 2.265 225 L HA -0.125 4.215 4.340 0.000 0.000 0.215 225 L C 2.509 179.305 176.870 -0.122 0.000 1.117 225 L CA 0.955 55.755 54.840 -0.067 0.000 0.782 225 L CB -0.838 41.224 42.059 0.006 0.000 0.914 225 L HN 0.325 nan 8.230 nan 0.000 0.441 226 G N -1.698 106.993 108.800 -0.182 0.000 2.484 226 G HA2 -0.206 3.754 3.960 0.000 0.000 0.218 226 G HA3 -0.206 3.754 3.960 0.000 0.000 0.218 226 G C 1.141 175.832 174.900 -0.348 0.000 1.130 226 G CA 0.340 45.306 45.100 -0.222 0.000 0.784 226 G HN 0.391 nan 8.290 nan 0.000 0.543 227 H N -0.102 118.623 119.070 -0.574 0.000 2.329 227 H HA 0.037 4.593 4.556 0.000 0.000 0.306 227 H C 2.908 177.931 175.328 -0.510 0.000 1.062 227 H CA 1.440 57.006 56.048 -0.803 0.000 1.364 227 H CB 0.068 28.691 29.762 -1.899 0.000 1.409 227 H HN 0.378 nan 8.280 nan 0.000 0.519 228 S N 0.639 116.121 115.700 -0.362 0.000 2.383 228 S HA -0.241 4.229 4.470 0.000 0.000 0.229 228 S C 2.220 176.976 174.600 0.261 0.000 1.030 228 S CA 1.450 59.747 58.200 0.162 0.000 1.002 228 S CB -0.103 63.260 63.200 0.271 0.000 0.829 228 S HN 0.367 nan 8.310 nan 0.000 0.467 229 R N -0.485 120.090 120.500 0.124 0.000 2.083 229 R HA -0.192 4.148 4.340 0.000 0.000 0.237 229 R C 2.412 178.820 176.300 0.179 0.000 1.137 229 R CA 2.044 58.239 56.100 0.158 0.000 0.951 229 R CB -0.749 29.584 30.300 0.056 0.000 0.851 229 R HN 0.663 nan 8.270 nan 0.000 0.434 230 H N 0.679 119.747 119.070 -0.003 0.000 2.387 230 H HA -0.087 4.470 4.556 0.001 0.000 0.299 230 H C 1.308 176.651 175.328 0.025 0.000 1.090 230 H CA 2.161 58.200 56.048 -0.014 0.000 1.332 230 H CB -0.202 29.505 29.762 -0.092 0.000 1.386 230 H HN 0.303 nan 8.280 nan 0.000 0.516 231 D N -0.732 119.647 120.400 -0.035 0.000 2.144 231 D HA -0.143 4.497 4.640 0.000 0.000 0.200 231 D C 1.687 177.840 176.300 -0.246 0.000 0.978 231 D CA 0.893 54.801 54.000 -0.153 0.000 0.833 231 D CB -0.634 40.163 40.800 -0.006 0.000 0.961 231 D HN 0.500 nan 8.370 nan 0.000 0.470 232 W N 0.148 121.446 121.300 -0.002 0.000 2.699 232 W HA 0.031 4.691 4.660 0.000 0.000 0.249 232 W C 2.021 178.520 176.519 -0.032 0.000 1.280 232 W CA 0.172 57.516 57.345 -0.003 0.000 1.345 232 W CB 0.063 29.536 29.460 0.021 0.000 1.128 232 W HN -0.074 nan 8.180 nan 0.000 0.642 233 M N -1.009 118.648 119.600 0.095 0.000 2.435 233 M HA -0.047 4.434 4.480 0.000 0.000 0.265 233 M C 1.558 177.827 176.300 -0.052 0.000 1.104 233 M CA 1.028 56.355 55.300 0.045 0.000 1.140 233 M CB -1.086 31.549 32.600 0.057 0.000 1.372 233 M HN 0.070 nan 8.290 nan 0.000 0.456 234 N N 0.712 119.308 118.700 -0.175 0.000 2.270 234 N HA -0.091 4.649 4.740 0.000 0.000 0.181 234 N C 1.444 176.878 175.510 -0.126 0.000 1.016 234 N CA 0.896 53.833 53.050 -0.187 0.000 0.870 234 N CB 0.242 38.565 38.487 -0.273 0.000 0.979 234 N HN 0.436 nan 8.380 nan 0.000 0.431 235 K N 0.817 121.139 120.400 -0.130 0.000 2.103 235 K HA 0.022 4.342 4.320 0.000 0.000 0.204 235 K C 1.993 178.590 176.600 -0.004 0.000 1.052 235 K CA 0.535 56.760 56.287 -0.102 0.000 0.945 235 K CB -0.042 32.341 32.500 -0.195 0.000 0.722 235 K HN 0.144 nan 8.250 nan 0.000 0.443 236 L N 1.091 122.343 121.223 0.048 0.000 2.362 236 L HA -0.168 4.172 4.340 0.000 0.000 0.219 236 L C 2.578 179.456 176.870 0.013 0.000 1.134 236 L CA 0.835 55.708 54.840 0.055 0.000 0.807 236 L CB -0.169 41.936 42.059 0.077 0.000 0.927 236 L HN 0.228 nan 8.230 nan 0.000 0.447 237 Q N 0.367 120.161 119.800 -0.010 0.000 2.137 237 Q HA -0.104 4.237 4.340 0.000 0.000 0.198 237 Q C 2.163 178.146 176.000 -0.029 0.000 0.960 237 Q CA 1.250 57.041 55.803 -0.020 0.000 0.847 237 Q CB -0.017 28.703 28.738 -0.031 0.000 0.915 237 Q HN 0.428 nan 8.270 nan 0.000 0.448 238 L N -0.292 120.909 121.223 -0.038 0.000 2.046 238 L HA -0.152 4.189 4.340 0.000 0.000 0.208 238 L C 2.243 179.090 176.870 -0.037 0.000 1.077 238 L CA 1.059 55.873 54.840 -0.042 0.000 0.747 238 L CB -0.380 41.648 42.059 -0.052 0.000 0.896 238 L HN 0.291 nan 8.230 nan 0.000 0.432 239 I N -0.238 120.315 120.570 -0.028 0.000 2.110 239 I HA -0.312 3.859 4.170 0.000 0.000 0.236 239 I C 2.737 178.835 176.117 -0.033 0.000 1.068 239 I CA 1.400 62.682 61.300 -0.031 0.000 1.333 239 I CB -0.293 37.698 38.000 -0.014 0.000 1.054 239 I HN 0.204 nan 8.210 nan 0.000 0.402 240 K N 1.013 121.401 120.400 -0.020 0.000 2.097 240 K HA -0.166 4.154 4.320 0.000 0.000 0.206 240 K C 2.039 178.621 176.600 -0.030 0.000 1.049 240 K CA 1.690 57.965 56.287 -0.019 0.000 0.933 240 K CB -0.407 32.089 32.500 -0.007 0.000 0.717 240 K HN 0.411 nan 8.250 nan 0.000 0.442 241 G N 1.043 109.824 108.800 -0.032 0.000 2.484 241 G HA2 -0.283 3.677 3.960 0.000 0.000 0.215 241 G HA3 -0.283 3.677 3.960 0.000 0.000 0.215 241 G C 1.278 176.145 174.900 -0.056 0.000 1.219 241 G CA 0.950 46.027 45.100 -0.039 0.000 0.791 241 G HN 0.337 nan 8.290 nan 0.000 0.550 242 N N -0.283 118.381 118.700 -0.060 0.000 2.443 242 N HA -0.017 4.723 4.740 0.000 0.000 0.184 242 N C 1.794 177.236 175.510 -0.114 0.000 1.037 242 N CA 0.259 53.261 53.050 -0.079 0.000 0.896 242 N CB -0.051 38.397 38.487 -0.064 0.000 0.959 242 N HN 0.243 nan 8.380 nan 0.000 0.442 243 L N -0.702 120.464 121.223 -0.094 0.000 2.249 243 L HA 0.166 4.506 4.340 0.000 0.000 0.207 243 L C 2.082 178.870 176.870 -0.137 0.000 1.090 243 L CA 1.036 55.815 54.840 -0.102 0.000 0.802 243 L CB -0.799 41.239 42.059 -0.034 0.000 0.947 243 L HN 0.027 nan 8.230 nan 0.000 0.453 244 S N -1.042 114.600 115.700 -0.097 0.000 2.406 244 S HA -0.051 4.419 4.470 0.000 0.000 0.228 244 S C 1.801 176.326 174.600 -0.126 0.000 1.020 244 S CA 0.741 58.890 58.200 -0.084 0.000 0.965 244 S CB -0.248 62.921 63.200 -0.052 0.000 0.798 244 S HN 0.462 nan 8.310 nan 0.000 0.488 245 L N 0.900 122.035 121.223 -0.146 0.000 2.610 245 L HA 0.185 4.526 4.340 0.000 0.000 0.232 245 L C 0.929 177.645 176.870 -0.257 0.000 1.149 245 L CA 0.388 55.136 54.840 -0.152 0.000 0.872 245 L CB -0.502 41.487 42.059 -0.117 0.000 0.992 245 L HN 0.407 nan 8.230 nan 0.000 0.447 246 Q N -0.771 118.772 119.800 -0.428 0.000 2.468 246 Q HA -0.242 4.098 4.340 0.000 0.000 0.256 246 Q C 0.659 176.168 176.000 -0.819 0.000 0.984 246 Q CA 0.505 55.734 55.803 -0.957 0.000 1.110 246 Q CB -0.950 27.406 28.738 -0.637 0.000 1.527 246 Q HN 0.312 nan 8.270 nan 0.000 0.535 247 K N 0.181 120.332 120.400 -0.415 0.000 2.743 247 K HA -0.049 4.271 4.320 0.000 0.000 0.219 247 K C 0.497 177.042 176.600 -0.091 0.000 1.003 247 K CA 0.220 56.394 56.287 -0.190 0.000 1.156 247 K CB -0.114 32.319 32.500 -0.113 0.000 0.932 247 K HN 0.295 nan 8.250 nan 0.000 0.490 248 Y N 0.892 121.198 120.300 0.010 0.000 2.244 248 Y HA -0.386 4.164 4.550 0.000 0.000 0.217 248 Y C 1.692 177.634 175.900 0.069 0.000 1.315 248 Y CA 2.252 60.366 58.100 0.023 0.000 0.957 248 Y CB -1.099 37.398 38.460 0.061 0.000 0.746 248 Y HN 0.323 nan 8.280 nan 0.000 0.545 249 D N -1.806 118.793 120.400 0.332 0.000 2.323 249 D HA -0.023 4.617 4.640 0.000 0.000 0.209 249 D C 2.139 178.595 176.300 0.259 0.000 0.973 249 D CA 0.653 54.895 54.000 0.403 0.000 0.874 249 D CB -0.060 40.928 40.800 0.313 0.000 0.930 249 D HN 0.135 nan 8.370 nan 0.000 0.521 250 R N 0.608 121.185 120.500 0.129 0.000 2.081 250 R HA -0.100 4.240 4.340 0.000 0.000 0.235 250 R C 1.639 177.976 176.300 0.063 0.000 1.131 250 R CA 1.221 57.366 56.100 0.074 0.000 0.960 250 R CB -1.007 29.306 30.300 0.022 0.000 0.856 250 R HN 0.049 nan 8.270 nan 0.000 0.436 251 V N 0.756 120.678 119.914 0.013 0.000 2.370 251 V HA -0.284 3.837 4.120 0.000 0.000 0.252 251 V C 2.128 178.180 176.094 -0.069 0.000 1.068 251 V CA 2.228 64.487 62.300 -0.068 0.000 1.061 251 V CB -0.642 31.090 31.823 -0.153 0.000 0.656 251 V HN 0.273 nan 8.190 nan 0.000 0.455 252 F N 0.034 120.008 119.950 0.039 0.000 2.102 252 F HA -0.161 4.367 4.527 0.000 0.000 0.298 252 F C 2.486 178.298 175.800 0.020 0.000 1.105 252 F CA 1.911 59.930 58.000 0.031 0.000 1.239 252 F CB -0.276 38.742 39.000 0.030 0.000 0.991 252 F HN 0.142 nan 8.300 nan 0.000 0.474 253 E N 0.090 120.417 120.200 0.212 0.000 2.049 253 E HA -0.290 4.060 4.350 0.000 0.000 0.198 253 E C 2.233 178.873 176.600 0.067 0.000 1.007 253 E CA 1.788 58.254 56.400 0.109 0.000 0.809 253 E CB -0.260 29.483 29.700 0.071 0.000 0.749 253 E HN 0.408 nan 8.360 nan 0.000 0.450 254 M N 0.104 119.729 119.600 0.043 0.000 2.108 254 M HA -0.213 4.267 4.480 0.000 0.000 0.261 254 M C 2.306 178.617 176.300 0.017 0.000 1.066 254 M CA 1.384 56.689 55.300 0.010 0.000 1.107 254 M CB -0.314 32.279 32.600 -0.011 0.000 1.356 254 M HN 0.164 nan 8.290 nan 0.000 0.406 255 I N -0.462 120.133 120.570 0.041 0.000 2.202 255 I HA -0.236 3.935 4.170 0.000 0.000 0.242 255 I C 2.553 178.715 176.117 0.075 0.000 1.091 255 I CA 1.059 62.396 61.300 0.061 0.000 1.368 255 I CB -0.414 37.625 38.000 0.065 0.000 1.058 255 I HN 0.260 nan 8.210 nan 0.000 0.410 256 E N 0.639 120.890 120.200 0.084 0.000 2.153 256 E HA -0.257 4.093 4.350 0.000 0.000 0.194 256 E C 1.992 178.615 176.600 0.038 0.000 0.988 256 E CA 1.106 57.546 56.400 0.067 0.000 0.811 256 E CB -0.050 29.690 29.700 0.067 0.000 0.746 256 E HN 0.484 nan 8.360 nan 0.000 0.466 257 E N -0.002 120.214 120.200 0.027 0.000 2.070 257 E HA -0.194 4.156 4.350 0.000 0.000 0.197 257 E C 2.157 178.751 176.600 -0.009 0.000 1.004 257 E CA 1.492 57.892 56.400 0.001 0.000 0.805 257 E CB 0.019 29.711 29.700 -0.013 0.000 0.744 257 E HN 0.216 nan 8.360 nan 0.000 0.451 258 M N -0.373 119.227 119.600 0.000 0.000 2.099 258 M HA -0.159 4.321 4.480 0.000 0.000 0.262 258 M C 2.345 178.678 176.300 0.056 0.000 1.067 258 M CA 0.990 56.290 55.300 -0.001 0.000 1.124 258 M CB -0.192 32.429 32.600 0.034 0.000 1.353 258 M HN 0.041 nan 8.290 nan 0.000 0.410 259 V N 1.154 121.114 119.914 0.077 0.000 2.278 259 V HA -0.304 3.816 4.120 0.000 0.000 0.251 259 V C 2.255 178.364 176.094 0.025 0.000 1.062 259 V CA 2.029 64.373 62.300 0.072 0.000 1.038 259 V CB -0.829 31.030 31.823 0.060 0.000 0.646 259 V HN 0.416 nan 8.190 nan 0.000 0.447 260 I N 0.259 120.830 120.570 0.001 0.000 2.069 260 I HA -0.296 3.875 4.170 0.000 0.000 0.237 260 I C 2.414 178.498 176.117 -0.054 0.000 1.053 260 I CA 2.055 63.329 61.300 -0.043 0.000 1.311 260 I CB -0.738 37.262 38.000 -0.001 0.000 1.030 260 I HN 0.327 nan 8.210 nan 0.000 0.398 261 D N 1.337 121.737 120.400 -0.000 0.000 2.177 261 D HA -0.290 4.351 4.640 0.000 0.000 0.189 261 D C 2.188 178.505 176.300 0.028 0.000 1.002 261 D CA 1.970 55.968 54.000 -0.002 0.000 0.845 261 D CB -0.743 40.015 40.800 -0.070 0.000 0.960 261 D HN 0.432 nan 8.370 nan 0.000 0.447 262 A N 0.614 123.471 122.820 0.061 0.000 2.009 262 A HA -0.308 4.012 4.320 0.000 0.000 0.222 262 A C 2.060 179.689 177.584 0.075 0.000 1.175 262 A CA 2.228 54.337 52.037 0.119 0.000 0.651 262 A CB -0.686 18.418 19.000 0.173 0.000 0.815 262 A HN 0.221 nan 8.150 nan 0.000 0.459 263 K N -1.722 118.665 120.400 -0.022 0.000 2.147 263 K HA -0.163 4.158 4.320 0.000 0.000 0.205 263 K C 1.826 178.359 176.600 -0.112 0.000 1.049 263 K CA 1.365 57.587 56.287 -0.109 0.000 0.936 263 K CB -0.172 32.183 32.500 -0.241 0.000 0.722 263 K HN 0.679 nan 8.250 nan 0.000 0.446 264 H N -0.346 118.786 119.070 0.104 0.000 2.465 264 H HA -0.015 4.541 4.556 0.000 0.000 0.289 264 H C 1.757 177.254 175.328 0.282 0.000 1.022 264 H CA 0.759 56.911 56.048 0.172 0.000 1.340 264 H CB 0.261 30.115 29.762 0.153 0.000 1.437 264 H HN 0.332 nan 8.280 nan 0.000 0.539 265 E N 1.073 121.499 120.200 0.376 0.000 2.070 265 E HA -0.170 4.180 4.350 0.000 0.000 0.197 265 E C 2.278 179.017 176.600 0.231 0.000 1.004 265 E CA 1.959 58.578 56.400 0.366 0.000 0.805 265 E CB 0.297 30.159 29.700 0.269 0.000 0.744 265 E HN 0.432 nan 8.360 nan 0.000 0.451 266 S N 0.468 116.269 115.700 0.169 0.000 2.355 266 S HA -0.137 4.333 4.470 0.000 0.000 0.222 266 S C 1.846 176.514 174.600 0.113 0.000 1.031 266 S CA 0.846 59.117 58.200 0.119 0.000 0.993 266 S CB -0.259 62.992 63.200 0.083 0.000 0.859 266 S HN 0.149 nan 8.310 nan 0.000 0.453 267 K N 0.778 121.257 120.400 0.132 0.000 1.987 267 K HA -0.097 4.223 4.320 0.000 0.000 0.216 267 K C 2.160 178.829 176.600 0.115 0.000 1.051 267 K CA 1.599 57.965 56.287 0.132 0.000 0.942 267 K CB -0.673 31.948 32.500 0.202 0.000 0.722 267 K HN 0.245 nan 8.250 nan 0.000 0.444 268 L N 1.545 122.851 121.223 0.139 0.000 2.021 268 L HA -0.267 4.073 4.340 0.000 0.000 0.215 268 L C 2.180 179.056 176.870 0.010 0.000 1.074 268 L CA 1.802 56.665 54.840 0.038 0.000 0.760 268 L CB -0.642 41.388 42.059 -0.047 0.000 0.889 268 L HN 0.098 nan 8.230 nan 0.000 0.433 269 S N 0.075 115.803 115.700 0.046 0.000 2.365 269 S HA -0.168 4.302 4.470 0.000 0.000 0.225 269 S C 1.378 175.998 174.600 0.033 0.000 1.039 269 S CA 1.577 59.802 58.200 0.042 0.000 1.033 269 S CB -0.588 62.656 63.200 0.072 0.000 0.887 269 S HN 0.592 nan 8.310 nan 0.000 0.447 270 N N 1.303 120.029 118.700 0.043 0.000 2.471 270 N HA 0.114 4.855 4.740 0.000 0.000 0.205 270 N C 0.494 176.022 175.510 0.029 0.000 1.251 270 N CA 0.214 53.286 53.050 0.036 0.000 0.843 270 N CB -0.004 38.508 38.487 0.041 0.000 1.044 270 N HN 0.387 nan 8.380 nan 0.000 0.461 271 L N 0.139 121.374 121.223 0.019 0.000 2.607 271 L HA 0.130 4.471 4.340 0.000 0.000 0.228 271 L C 0.514 177.394 176.870 0.016 0.000 1.123 271 L CA 0.139 54.986 54.840 0.013 0.000 0.890 271 L CB -0.040 42.016 42.059 -0.006 0.000 1.103 271 L HN 0.018 nan 8.230 nan 0.000 0.468 272 K N 0.205 120.615 120.400 0.016 0.000 3.160 272 K HA -0.167 4.154 4.320 0.000 0.000 0.280 272 K C 0.148 176.760 176.600 0.020 0.000 1.154 272 K CA 0.934 57.233 56.287 0.019 0.000 0.822 272 K CB -1.918 30.600 32.500 0.030 0.000 1.239 272 K HN 0.458 nan 8.250 nan 0.000 0.489 273 T N -2.818 111.737 114.554 0.002 0.000 3.444 273 T HA 0.247 4.597 4.350 0.000 0.000 0.265 273 T C -1.309 173.375 174.700 -0.028 0.000 1.537 273 T CA -1.388 60.712 62.100 -0.000 0.000 1.530 273 T CB 0.970 69.822 68.868 -0.026 0.000 0.958 273 T HN -0.148 nan 8.240 nan 0.000 0.684 274 P HA -0.243 nan 4.420 nan 0.000 0.217 274 P C 1.097 178.314 177.300 -0.138 0.000 1.148 274 P CA 1.414 64.448 63.100 -0.111 0.000 0.834 274 P CB 0.038 31.624 31.700 -0.191 0.000 0.783 275 H N -0.958 118.123 119.070 0.018 0.000 2.363 275 H HA -0.003 4.553 4.556 0.000 0.000 0.301 275 H C 2.165 177.505 175.328 0.019 0.000 1.074 275 H CA 0.813 56.888 56.048 0.046 0.000 1.354 275 H CB -0.728 29.046 29.762 0.020 0.000 1.397 275 H HN 0.069 nan 8.280 nan 0.000 0.516 276 L N 1.050 122.273 121.223 -0.000 0.000 2.017 276 L HA -0.091 4.249 4.340 0.000 0.000 0.208 276 L C 2.599 179.260 176.870 -0.349 0.000 1.073 276 L CA 1.806 56.482 54.840 -0.273 0.000 0.745 276 L CB -0.914 40.897 42.059 -0.412 0.000 0.894 276 L HN 0.169 nan 8.230 nan 0.000 0.432 277 A N -0.654 122.031 122.820 -0.225 0.000 1.849 277 A HA -0.340 3.980 4.320 0.000 0.000 0.217 277 A C 2.349 179.939 177.584 0.010 0.000 1.202 277 A CA 2.214 54.161 52.037 -0.150 0.000 0.629 277 A CB -1.518 17.446 19.000 -0.061 0.000 0.834 277 A HN 0.553 nan 8.150 nan 0.000 0.447 278 F N 0.909 120.844 119.950 -0.025 0.000 2.192 278 F HA -0.258 4.269 4.527 0.001 0.000 0.301 278 F C 1.769 177.639 175.800 0.117 0.000 1.079 278 F CA 2.219 60.251 58.000 0.052 0.000 1.303 278 F CB -0.181 38.842 39.000 0.039 0.000 1.024 278 F HN 0.279 nan 8.300 nan 0.000 0.494 279 D N 0.012 120.525 120.400 0.188 0.000 2.084 279 D HA -0.181 4.459 4.640 0.000 0.000 0.196 279 D C 2.303 178.799 176.300 0.328 0.000 0.985 279 D CA 1.737 55.889 54.000 0.253 0.000 0.826 279 D CB -0.656 40.333 40.800 0.316 0.000 0.978 279 D HN 0.377 nan 8.370 nan 0.000 0.456 280 F N 0.312 120.225 119.950 -0.062 0.000 2.134 280 F HA -0.096 4.431 4.527 0.000 0.000 0.299 280 F C 2.263 177.982 175.800 -0.135 0.000 1.097 280 F CA 0.189 58.103 58.000 -0.144 0.000 1.264 280 F CB -0.046 38.656 39.000 -0.497 0.000 1.001 280 F HN -0.054 nan 8.300 nan 0.000 0.479 281 L N -0.281 120.924 121.223 -0.030 0.000 2.093 281 L HA -0.176 4.164 4.340 0.000 0.000 0.208 281 L C 2.408 178.878 176.870 -0.668 0.000 1.085 281 L CA 1.798 56.515 54.840 -0.205 0.000 0.755 281 L CB -1.065 40.916 42.059 -0.129 0.000 0.904 281 L HN 0.220 nan 8.230 nan 0.000 0.435 282 T N -4.054 110.177 114.554 -0.538 0.000 3.107 282 T HA -0.034 4.317 4.350 0.000 0.000 0.249 282 T C 1.499 176.015 174.700 -0.307 0.000 1.096 282 T CA -0.248 61.529 62.100 -0.539 0.000 1.012 282 T CB -0.371 68.288 68.868 -0.348 0.000 0.977 282 T HN 0.178 nan 8.240 nan 0.000 0.527 283 F N 3.598 123.344 119.950 -0.340 0.000 2.065 283 F HA -0.128 4.400 4.527 0.001 0.000 0.298 283 F C 1.664 177.355 175.800 -0.181 0.000 1.112 283 F CA 1.566 59.438 58.000 -0.213 0.000 1.212 283 F CB -0.344 38.464 39.000 -0.320 0.000 0.975 283 F HN 0.146 nan 8.300 nan 0.000 0.476 284 N N -0.886 117.697 118.700 -0.195 0.000 2.521 284 N HA -0.114 4.626 4.740 0.000 0.000 0.188 284 N C 0.709 176.178 175.510 -0.068 0.000 1.146 284 N CA 0.488 53.433 53.050 -0.175 0.000 0.893 284 N CB -0.393 38.020 38.487 -0.123 0.000 0.975 284 N HN 0.438 nan 8.380 nan 0.000 0.451 285 W N 0.900 122.101 121.300 -0.166 0.000 3.220 285 W HA 0.300 4.960 4.660 0.000 0.000 0.328 285 W C 0.784 177.148 176.519 -0.258 0.000 1.205 285 W CA -0.527 56.643 57.345 -0.292 0.000 1.773 285 W CB 0.047 29.085 29.460 -0.704 0.000 1.086 285 W HN -0.076 nan 8.180 nan 0.000 0.622 286 K N -0.358 120.010 120.400 -0.055 0.000 2.502 286 K HA 0.467 4.787 4.320 0.000 0.000 0.256 286 K C 0.015 176.448 176.600 -0.277 0.000 1.053 286 K CA -0.368 55.833 56.287 -0.143 0.000 1.002 286 K CB 0.593 32.986 32.500 -0.179 0.000 1.384 286 K HN -0.489 nan 8.250 nan 0.000 0.537 287 T N 1.611 115.890 114.554 -0.458 0.000 3.149 287 T HA 0.334 4.684 4.350 0.000 0.000 0.373 287 T C -1.169 173.035 174.700 -0.826 0.000 1.364 287 T CA -0.502 61.288 62.100 -0.518 0.000 1.110 287 T CB -0.186 68.474 68.868 -0.346 0.000 1.127 287 T HN 0.386 nan 8.240 nan 0.000 0.576 288 H N 0.087 118.813 119.070 -0.573 0.000 2.797 288 H HA 0.420 4.977 4.556 0.000 0.000 0.362 288 H C -0.618 174.363 175.328 -0.579 0.000 1.183 288 H CA -1.024 54.709 56.048 -0.524 0.000 1.197 288 H CB 1.267 30.679 29.762 -0.583 0.000 1.835 288 H HN 0.445 nan 8.280 nan 0.000 0.567 289 Y N 0.466 120.834 120.300 0.114 0.000 2.681 289 Y HA 0.247 4.797 4.550 0.000 0.000 0.267 289 Y C 0.014 175.975 175.900 0.102 0.000 1.166 289 Y CA -0.405 57.747 58.100 0.086 0.000 1.209 289 Y CB 0.092 38.602 38.460 0.085 0.000 1.161 289 Y HN 0.364 nan 8.280 nan 0.000 0.534 290 M N -2.224 117.487 119.600 0.184 0.000 2.618 290 M HA 0.704 5.184 4.480 0.000 0.000 0.281 290 M C -1.047 175.264 176.300 0.019 0.000 1.267 290 M CA -0.814 54.551 55.300 0.110 0.000 0.845 290 M CB 2.111 34.802 32.600 0.151 0.000 1.732 290 M HN -0.272 nan 8.290 nan 0.000 0.461 291 T N 2.289 116.755 114.554 -0.146 0.000 2.829 291 T HA 0.639 4.989 4.350 0.000 0.000 0.282 291 T C -1.035 173.340 174.700 -0.541 0.000 0.990 291 T CA -0.558 61.397 62.100 -0.243 0.000 1.028 291 T CB 1.355 70.079 68.868 -0.240 0.000 0.951 291 T HN 0.556 nan 8.240 nan 0.000 0.460 292 L N 3.090 124.022 121.223 -0.485 0.000 2.295 292 L HA 0.597 4.937 4.340 0.000 0.000 0.285 292 L C -0.189 176.336 176.870 -0.574 0.000 1.035 292 L CA -0.117 54.267 54.840 -0.761 0.000 0.806 292 L CB 1.111 42.428 42.059 -1.237 0.000 1.214 292 L HN 0.636 nan 8.230 nan 0.000 0.426 293 E N 3.289 123.159 120.200 -0.550 0.000 2.272 293 E HA 0.472 4.823 4.350 0.000 0.000 0.269 293 E C -1.998 174.408 176.600 -0.323 0.000 0.877 293 E CA -0.723 55.427 56.400 -0.417 0.000 0.755 293 E CB 1.861 31.428 29.700 -0.223 0.000 1.192 293 E HN 0.529 nan 8.360 nan 0.000 0.422 294 Y N 0.313 120.489 120.300 -0.206 0.000 2.421 294 Y HA 0.550 5.101 4.550 0.000 0.000 0.339 294 Y C -0.815 174.958 175.900 -0.211 0.000 0.996 294 Y CA -1.049 56.957 58.100 -0.156 0.000 1.046 294 Y CB 0.934 39.374 38.460 -0.034 0.000 1.226 294 Y HN 0.271 nan 8.280 nan 0.000 0.445 295 E N 2.269 122.374 120.200 -0.159 0.000 2.235 295 E HA 0.743 5.093 4.350 0.000 0.000 0.265 295 E C -1.426 175.031 176.600 -0.238 0.000 0.940 295 E CA -1.533 54.461 56.400 -0.677 0.000 0.819 295 E CB 3.039 32.388 29.700 -0.585 0.000 1.206 295 E HN 0.468 nan 8.360 nan 0.000 0.409 296 V N 2.792 122.599 119.914 -0.179 0.000 2.357 296 V HA 0.213 4.333 4.120 0.000 0.000 0.281 296 V C -0.728 175.445 176.094 0.132 0.000 1.015 296 V CA -0.487 61.875 62.300 0.104 0.000 0.827 296 V CB 0.638 32.594 31.823 0.221 0.000 1.018 296 V HN 0.501 nan 8.190 nan 0.000 0.432 297 L N 4.611 125.873 121.223 0.066 0.000 2.260 297 L HA 0.777 5.117 4.340 0.000 0.000 0.289 297 L C 0.783 177.693 176.870 0.067 0.000 1.057 297 L CA -0.032 54.847 54.840 0.064 0.000 0.811 297 L CB 1.247 43.307 42.059 0.003 0.000 1.184 297 L HN 0.855 nan 8.230 nan 0.000 0.429 298 G N 2.792 111.634 108.800 0.071 0.000 3.439 298 G HA2 -0.152 3.809 3.960 0.000 0.000 0.686 298 G HA3 -0.152 3.809 3.960 0.000 0.000 0.686 298 G C -0.493 174.443 174.900 0.060 0.000 1.075 298 G CA -0.870 44.265 45.100 0.059 0.000 0.926 298 G HN 0.623 nan 8.290 nan 0.000 0.485 299 E N 1.391 121.623 120.200 0.053 0.000 2.465 299 E HA 0.161 4.512 4.350 0.000 0.000 0.260 299 E C 1.885 178.510 176.600 0.042 0.000 0.980 299 E CA 0.310 56.740 56.400 0.051 0.000 0.927 299 E CB 0.449 30.174 29.700 0.041 0.000 0.934 299 E HN 1.085 nan 8.360 nan 0.000 0.459 300 I N 0.891 121.488 120.570 0.046 0.000 3.383 300 I HA -0.315 3.855 4.170 0.000 0.000 0.345 300 I C -0.460 175.674 176.117 0.028 0.000 1.097 300 I CA 1.149 62.472 61.300 0.038 0.000 1.828 300 I CB 0.166 38.191 38.000 0.040 0.000 1.148 300 I HN 0.417 nan 8.210 nan 0.000 0.428 301 K N 4.404 124.817 120.400 0.021 0.000 2.246 301 K HA 0.388 4.709 4.320 0.000 0.000 0.239 301 K C -0.805 175.809 176.600 0.022 0.000 1.089 301 K CA -0.859 55.438 56.287 0.018 0.000 0.892 301 K CB 0.751 33.254 32.500 0.004 0.000 1.334 301 K HN 0.704 nan 8.250 nan 0.000 0.507 302 D N 1.977 122.395 120.400 0.030 0.000 2.454 302 D HA 0.183 4.823 4.640 0.000 0.000 0.225 302 D C -0.319 176.023 176.300 0.069 0.000 1.081 302 D CA -0.203 53.824 54.000 0.044 0.000 0.864 302 D CB 0.460 41.288 40.800 0.045 0.000 1.040 302 D HN 0.388 nan 8.370 nan 0.000 0.517 303 L N 3.195 124.462 121.223 0.072 0.000 2.848 303 L HA 0.063 4.403 4.340 0.000 0.000 0.240 303 L C 2.171 179.154 176.870 0.190 0.000 1.232 303 L CA -0.233 54.692 54.840 0.141 0.000 1.031 303 L CB -0.084 42.007 42.059 0.053 0.000 1.338 303 L HN 0.287 nan 8.230 nan 0.000 0.509 304 S N 0.730 116.505 115.700 0.124 0.000 2.387 304 S HA -0.280 4.190 4.470 0.000 0.000 0.230 304 S C 2.138 176.780 174.600 0.071 0.000 1.035 304 S CA 1.248 59.500 58.200 0.086 0.000 1.014 304 S CB -0.177 63.058 63.200 0.058 0.000 0.836 304 S HN 0.454 nan 8.310 nan 0.000 0.466 305 A N 0.258 123.117 122.820 0.066 0.000 2.019 305 A HA 0.078 4.398 4.320 0.000 0.000 0.219 305 A C 1.846 179.288 177.584 -0.237 0.000 1.164 305 A CA 1.166 53.139 52.037 -0.106 0.000 0.644 305 A CB -0.899 17.982 19.000 -0.198 0.000 0.805 305 A HN 0.685 nan 8.150 nan 0.000 0.449 306 Y N -0.482 119.819 120.300 0.003 0.000 2.523 306 Y HA -0.012 4.538 4.550 0.000 0.000 0.279 306 Y C 1.970 177.863 175.900 -0.011 0.000 1.139 306 Y CA 0.187 58.286 58.100 -0.002 0.000 1.296 306 Y CB -0.217 38.240 38.460 -0.006 0.000 1.045 306 Y HN 0.316 nan 8.280 nan 0.000 0.538 307 D N 0.281 120.739 120.400 0.098 0.000 2.174 307 D HA -0.206 4.435 4.640 0.000 0.000 0.215 307 D C 1.939 178.258 176.300 0.032 0.000 1.021 307 D CA 1.566 55.604 54.000 0.062 0.000 0.910 307 D CB -0.085 40.769 40.800 0.089 0.000 1.142 307 D HN 0.066 nan 8.370 nan 0.000 0.473 308 Q N 0.000 119.805 119.800 0.009 0.000 2.294 308 Q HA -0.260 4.080 4.340 0.000 0.000 0.215 308 Q C 2.092 178.089 176.000 -0.004 0.000 1.000 308 Q CA 1.540 57.322 55.803 -0.034 0.000 0.916 308 Q CB -0.390 28.311 28.738 -0.061 0.000 0.932 308 Q HN 0.373 nan 8.270 nan 0.000 0.420 309 K N 0.012 120.421 120.400 0.016 0.000 1.995 309 K HA 0.006 4.327 4.320 0.000 0.000 0.207 309 K C 2.296 178.938 176.600 0.069 0.000 1.041 309 K CA 0.487 56.815 56.287 0.068 0.000 0.942 309 K CB -0.129 32.404 32.500 0.056 0.000 0.731 309 K HN 0.062 nan 8.250 nan 0.000 0.439 310 L N 0.626 121.878 121.223 0.049 0.000 2.013 310 L HA -0.253 4.088 4.340 0.000 0.000 0.212 310 L C 2.540 179.370 176.870 -0.067 0.000 1.073 310 L CA 1.546 56.382 54.840 -0.008 0.000 0.753 310 L CB -0.626 41.420 42.059 -0.022 0.000 0.890 310 L HN 0.326 nan 8.230 nan 0.000 0.432 311 A N -0.245 122.543 122.820 -0.054 0.000 1.902 311 A HA -0.259 4.061 4.320 0.000 0.000 0.217 311 A C 2.340 179.904 177.584 -0.033 0.000 1.181 311 A CA 2.093 54.102 52.037 -0.047 0.000 0.623 311 A CB -0.395 18.610 19.000 0.008 0.000 0.818 311 A HN 0.268 nan 8.150 nan 0.000 0.443 312 K N -0.909 119.483 120.400 -0.012 0.000 2.062 312 K HA -0.023 4.297 4.320 0.000 0.000 0.205 312 K C 1.832 178.393 176.600 -0.065 0.000 1.051 312 K CA 1.134 57.428 56.287 0.012 0.000 0.941 312 K CB -0.288 32.262 32.500 0.084 0.000 0.719 312 K HN 0.378 nan 8.250 nan 0.000 0.440 313 L N 0.311 121.441 121.223 -0.155 0.000 2.005 313 L HA -0.141 4.200 4.340 0.000 0.000 0.207 313 L C 1.841 178.508 176.870 -0.339 0.000 1.072 313 L CA 1.707 56.264 54.840 -0.472 0.000 0.744 313 L CB -0.472 41.343 42.059 -0.406 0.000 0.895 313 L HN 0.188 nan 8.230 nan 0.000 0.433 314 M N -0.190 119.242 119.600 -0.280 0.000 2.082 314 M HA -0.232 4.248 4.480 0.000 0.000 0.258 314 M C 2.424 178.404 176.300 -0.534 0.000 1.071 314 M CA 1.831 56.843 55.300 -0.481 0.000 1.103 314 M CB -1.453 30.865 32.600 -0.470 0.000 1.307 314 M HN 0.283 nan 8.290 nan 0.000 0.409 315 R N 0.103 120.450 120.500 -0.255 0.000 2.140 315 R HA -0.236 4.104 4.340 0.000 0.000 0.250 315 R C 2.300 178.645 176.300 0.075 0.000 1.150 315 R CA 2.038 58.145 56.100 0.013 0.000 0.966 315 R CB -0.618 29.737 30.300 0.092 0.000 0.869 315 R HN 0.451 nan 8.270 nan 0.000 0.445 316 K N 1.216 121.597 120.400 -0.031 0.000 1.978 316 K HA -0.172 4.148 4.320 0.000 0.000 0.214 316 K C 2.171 178.821 176.600 0.083 0.000 1.049 316 K CA 1.475 57.759 56.287 -0.006 0.000 0.939 316 K CB -0.242 32.176 32.500 -0.135 0.000 0.721 316 K HN 0.089 nan 8.250 nan 0.000 0.441 317 L N 0.382 121.626 121.223 0.035 0.000 1.978 317 L HA -0.257 4.083 4.340 0.000 0.000 0.218 317 L C 2.579 179.779 176.870 0.550 0.000 1.075 317 L CA 1.961 56.949 54.840 0.247 0.000 0.767 317 L CB -0.683 41.523 42.059 0.246 0.000 0.890 317 L HN 0.351 nan 8.230 nan 0.000 0.434 318 F N -0.925 119.224 119.950 0.331 0.000 2.115 318 F HA -0.373 4.154 4.527 0.000 0.000 0.300 318 F C 2.718 178.749 175.800 0.385 0.000 1.092 318 F CA 1.301 59.510 58.000 0.348 0.000 1.245 318 F CB -0.473 38.674 39.000 0.245 0.000 0.995 318 F HN 0.270 nan 8.300 nan 0.000 0.481 319 H N 0.662 119.981 119.070 0.415 0.000 2.352 319 H HA -0.154 4.402 4.556 0.000 0.000 0.299 319 H C 2.094 177.520 175.328 0.163 0.000 1.097 319 H CA 1.764 57.974 56.048 0.271 0.000 1.311 319 H CB -0.288 29.568 29.762 0.157 0.000 1.377 319 H HN 0.150 nan 8.280 nan 0.000 0.504 320 L N -1.011 120.275 121.223 0.106 0.000 2.017 320 L HA -0.186 4.154 4.340 0.000 0.000 0.208 320 L C 2.170 178.912 176.870 -0.213 0.000 1.073 320 L CA 1.337 55.981 54.840 -0.327 0.000 0.745 320 L CB -0.597 40.927 42.059 -0.892 0.000 0.894 320 L HN 0.274 nan 8.230 nan 0.000 0.432 321 F N 0.523 120.581 119.950 0.181 0.000 2.126 321 F HA -0.257 4.270 4.527 0.000 0.000 0.299 321 F C 2.397 178.316 175.800 0.199 0.000 1.096 321 F CA 1.533 59.717 58.000 0.308 0.000 1.255 321 F CB -0.496 38.661 39.000 0.263 0.000 0.997 321 F HN 0.134 nan 8.300 nan 0.000 0.479 322 D N -0.411 120.204 120.400 0.359 0.000 2.265 322 D HA -0.146 4.494 4.640 0.000 0.000 0.208 322 D C 2.030 178.383 176.300 0.089 0.000 0.977 322 D CA 0.987 55.159 54.000 0.286 0.000 0.871 322 D CB -0.200 40.770 40.800 0.284 0.000 0.925 322 D HN 0.410 nan 8.370 nan 0.000 0.485 323 Q N -0.883 118.910 119.800 -0.013 0.000 2.396 323 Q HA 0.210 4.550 4.340 0.000 0.000 0.209 323 Q C 1.740 177.744 176.000 0.006 0.000 0.906 323 Q CA 0.297 56.058 55.803 -0.070 0.000 0.927 323 Q CB 0.712 29.355 28.738 -0.159 0.000 1.069 323 Q HN 0.190 nan 8.270 nan 0.000 0.523 324 A N 1.169 124.048 122.820 0.098 0.000 1.924 324 A HA 0.095 4.416 4.320 0.000 0.000 0.211 324 A C 1.318 179.124 177.584 0.371 0.000 1.198 324 A CA 0.372 52.547 52.037 0.229 0.000 0.657 324 A CB -0.372 18.838 19.000 0.351 0.000 0.852 324 A HN 0.171 nan 8.150 nan 0.000 0.454 325 V N 0.258 120.393 119.914 0.367 0.000 2.963 325 V HA 0.468 4.588 4.120 0.000 0.000 0.306 325 V C 0.499 176.671 176.094 0.130 0.000 1.077 325 V CA -0.474 61.977 62.300 0.251 0.000 1.124 325 V CB 0.619 32.599 31.823 0.261 0.000 0.987 325 V HN 0.653 nan 8.190 nan 0.000 0.487 326 S N 3.685 119.439 115.700 0.091 0.000 2.603 326 S HA 0.415 4.885 4.470 0.000 0.000 0.268 326 S C 0.506 175.119 174.600 0.021 0.000 1.317 326 S CA -0.497 57.732 58.200 0.048 0.000 1.012 326 S CB 0.909 64.144 63.200 0.057 0.000 0.926 326 S HN 0.807 nan 8.310 nan 0.000 0.539 327 R N 0.165 120.652 120.500 -0.022 0.000 2.427 327 R HA 0.168 4.508 4.340 0.000 0.000 0.262 327 R C 1.203 177.521 176.300 0.029 0.000 0.943 327 R CA 0.424 56.511 56.100 -0.021 0.000 1.081 327 R CB 0.020 30.232 30.300 -0.147 0.000 1.166 327 R HN 0.921 nan 8.270 nan 0.000 0.534 328 E N 0.562 120.778 120.200 0.027 0.000 2.431 328 E HA 0.012 4.363 4.350 0.000 0.000 0.200 328 E C 0.110 176.723 176.600 0.023 0.000 0.995 328 E CA 0.029 56.445 56.400 0.026 0.000 0.915 328 E CB 0.450 30.162 29.700 0.020 0.000 0.930 328 E HN 0.080 nan 8.360 nan 0.000 0.496 329 S N -0.250 115.465 115.700 0.025 0.000 2.672 329 S HA 0.275 4.745 4.470 0.000 0.000 0.276 329 S C 0.030 174.636 174.600 0.010 0.000 1.207 329 S CA -0.897 57.305 58.200 0.003 0.000 1.002 329 S CB 1.344 64.538 63.200 -0.010 0.000 0.998 329 S HN 0.207 nan 8.310 nan 0.000 0.542 330 E N 1.358 121.547 120.200 -0.019 0.000 2.001 330 E HA 0.172 4.522 4.350 0.000 0.000 0.279 330 E C -0.852 175.709 176.600 -0.065 0.000 1.045 330 E CA -0.444 55.946 56.400 -0.017 0.000 0.833 330 E CB 0.124 29.813 29.700 -0.019 0.000 1.077 330 E HN 0.461 nan 8.360 nan 0.000 0.397 331 N N 3.060 121.728 118.700 -0.054 0.000 2.419 331 N HA 0.136 4.876 4.740 0.000 0.000 0.264 331 N C -0.997 174.372 175.510 -0.236 0.000 1.031 331 N CA -0.259 52.689 53.050 -0.170 0.000 0.951 331 N CB 1.056 39.642 38.487 0.166 0.000 1.101 331 N HN 0.497 nan 8.380 nan 0.000 0.488 332 H N 1.252 119.879 119.070 -0.738 0.000 2.658 332 H HA 0.474 5.030 4.556 0.001 0.000 0.337 332 H C -1.338 173.574 175.328 -0.692 0.000 1.009 332 H CA -0.896 54.772 56.048 -0.633 0.000 1.231 332 H CB 0.969 30.354 29.762 -0.628 0.000 1.508 332 H HN 0.331 nan 8.280 nan 0.000 0.517 333 L N 4.905 125.779 121.223 -0.582 0.000 2.333 333 L HA 0.517 4.857 4.340 0.000 0.000 0.280 333 L C -0.996 175.614 176.870 -0.433 0.000 1.004 333 L CA -0.079 54.523 54.840 -0.396 0.000 0.820 333 L CB 1.799 43.592 42.059 -0.443 0.000 1.247 333 L HN 0.713 nan 8.230 nan 0.000 0.416 334 T N 4.649 119.081 114.554 -0.202 0.000 2.779 334 T HA 0.653 5.004 4.350 0.000 0.000 0.280 334 T C -0.611 174.032 174.700 -0.095 0.000 0.987 334 T CA -0.415 61.599 62.100 -0.144 0.000 0.966 334 T CB 1.437 70.290 68.868 -0.025 0.000 0.933 334 T HN 0.377 nan 8.240 nan 0.000 0.442 335 V N 2.956 122.815 119.914 -0.092 0.000 2.513 335 V HA 0.620 4.740 4.120 0.000 0.000 0.299 335 V C -0.123 176.025 176.094 0.090 0.000 1.035 335 V CA -0.720 61.593 62.300 0.021 0.000 0.889 335 V CB 1.968 33.803 31.823 0.019 0.000 0.988 335 V HN 0.963 nan 8.190 nan 0.000 0.440 336 S N 5.436 121.226 115.700 0.150 0.000 2.561 336 S HA 0.654 5.124 4.470 0.000 0.000 0.303 336 S C -0.696 174.040 174.600 0.226 0.000 1.110 336 S CA -0.581 57.700 58.200 0.135 0.000 1.034 336 S CB 1.224 64.441 63.200 0.029 0.000 1.010 336 S HN 0.507 nan 8.310 nan 0.000 0.482 337 L N 3.331 124.642 121.223 0.147 0.000 2.272 337 L HA 0.508 4.848 4.340 0.000 0.000 0.289 337 L C 0.110 177.048 176.870 0.114 0.000 1.032 337 L CA -0.395 54.518 54.840 0.122 0.000 0.810 337 L CB 1.124 43.224 42.059 0.068 0.000 1.205 337 L HN 0.624 nan 8.230 nan 0.000 0.422 338 Q N 1.867 121.757 119.800 0.150 0.000 2.333 338 Q HA 0.255 4.595 4.340 0.000 0.000 0.265 338 Q C 0.421 176.471 176.000 0.082 0.000 0.989 338 Q CA -0.438 55.446 55.803 0.136 0.000 0.842 338 Q CB 1.720 30.617 28.738 0.265 0.000 1.262 338 Q HN 0.773 nan 8.270 nan 0.000 0.451 339 T N -0.359 114.233 114.554 0.064 0.000 3.069 339 T HA 0.185 4.535 4.350 0.000 0.000 0.252 339 T C -0.317 174.419 174.700 0.061 0.000 1.053 339 T CA -0.152 61.973 62.100 0.040 0.000 0.964 339 T CB 0.232 69.116 68.868 0.027 0.000 1.005 339 T HN 0.434 nan 8.240 nan 0.000 0.532 340 D N 1.949 122.403 120.400 0.091 0.000 2.485 340 D HA 0.420 5.060 4.640 0.000 0.000 0.256 340 D C -1.077 175.327 176.300 0.173 0.000 1.141 340 D CA -0.156 53.903 54.000 0.097 0.000 0.942 340 D CB 0.385 41.229 40.800 0.074 0.000 1.003 340 D HN 0.535 nan 8.370 nan 0.000 0.507 341 H N 0.104 119.191 119.070 0.027 0.000 3.128 341 H HA 0.301 4.857 4.556 0.000 0.000 0.336 341 H C -2.756 172.586 175.328 0.023 0.000 1.026 341 H CA -1.439 54.629 56.048 0.034 0.000 1.376 341 H CB 1.523 31.317 29.762 0.054 0.000 1.882 341 H HN -0.047 nan 8.280 nan 0.000 0.479 342 P HA 0.071 nan 4.420 nan 0.000 0.257 342 P C -0.770 176.441 177.300 -0.148 0.000 1.189 342 P CA 0.920 63.870 63.100 -0.250 0.000 0.780 342 P CB 0.013 31.546 31.700 -0.279 0.000 0.772 343 D N 3.731 124.123 120.400 -0.013 0.000 10.532 343 D HA -0.206 4.434 4.640 0.000 0.000 0.323 343 D C -0.644 175.746 176.300 0.149 0.000 3.008 343 D CA 0.700 54.733 54.000 0.055 0.000 2.668 343 D CB 0.093 40.922 40.800 0.049 0.000 1.147 343 D HN 0.442 nan 8.370 nan 0.000 0.894 344 R N 2.641 123.203 120.500 0.102 0.000 2.116 344 R HA -0.103 4.237 4.340 0.000 0.000 0.361 344 R C 0.949 177.273 176.300 0.041 0.000 1.022 344 R CA 0.696 56.844 56.100 0.081 0.000 0.574 344 R CB -2.035 28.334 30.300 0.115 0.000 1.952 344 R HN 0.825 nan 8.270 nan 0.000 0.449 345 Q N 0.362 120.153 119.800 -0.015 0.000 2.224 345 Q HA -0.100 4.240 4.340 0.000 0.000 0.213 345 Q C 0.664 176.584 176.000 -0.133 0.000 0.998 345 Q CA 1.737 57.492 55.803 -0.080 0.000 0.895 345 Q CB 0.203 28.848 28.738 -0.155 0.000 0.926 345 Q HN 0.456 nan 8.270 nan 0.000 0.417 346 L N -0.202 120.916 121.223 -0.176 0.000 2.513 346 L HA 0.468 4.809 4.340 0.000 0.000 0.261 346 L C -1.815 174.982 176.870 -0.121 0.000 0.945 346 L CA -0.553 54.188 54.840 -0.165 0.000 0.848 346 L CB 1.913 43.783 42.059 -0.316 0.000 1.334 346 L HN 0.017 nan 8.230 nan 0.000 0.407 347 I N 4.706 125.226 120.570 -0.084 0.000 2.466 347 I HA 0.353 4.523 4.170 0.000 0.000 0.289 347 I C -0.983 175.023 176.117 -0.185 0.000 1.026 347 I CA -0.768 60.422 61.300 -0.183 0.000 1.078 347 I CB 2.241 40.076 38.000 -0.276 0.000 1.249 347 I HN 0.366 nan 8.210 nan 0.000 0.429 348 L N 7.010 128.088 121.223 -0.242 0.000 2.295 348 L HA 0.440 4.780 4.340 0.000 0.000 0.285 348 L C -1.014 175.696 176.870 -0.268 0.000 1.035 348 L CA -0.145 54.621 54.840 -0.124 0.000 0.806 348 L CB 0.635 42.672 42.059 -0.036 0.000 1.214 348 L HN 0.281 nan 8.230 nan 0.000 0.426 349 Y N 4.558 124.859 120.300 0.001 0.000 2.377 349 Y HA 0.645 5.195 4.550 0.000 0.000 0.339 349 Y C -0.650 175.248 175.900 -0.003 0.000 1.011 349 Y CA -0.870 57.226 58.100 -0.008 0.000 1.093 349 Y CB 1.496 39.944 38.460 -0.018 0.000 1.201 349 Y HN 0.250 nan 8.280 nan 0.000 0.455 350 L N 3.949 125.246 121.223 0.123 0.000 2.372 350 L HA 0.355 4.695 4.340 0.000 0.000 0.273 350 L C -0.897 176.016 176.870 0.072 0.000 0.989 350 L CA -0.444 54.436 54.840 0.067 0.000 0.841 350 L CB 1.432 43.520 42.059 0.049 0.000 1.225 350 L HN 0.567 nan 8.230 nan 0.000 0.414 351 D N 3.526 123.966 120.400 0.068 0.000 2.453 351 D HA 0.268 4.908 4.640 0.000 0.000 0.238 351 D C -1.464 174.896 176.300 0.100 0.000 1.088 351 D CA -0.191 53.864 54.000 0.091 0.000 0.854 351 D CB 1.011 41.852 40.800 0.068 0.000 1.076 351 D HN 0.246 nan 8.370 nan 0.000 0.533 352 F N 4.502 124.450 119.950 -0.004 0.000 2.532 352 F HA 0.526 5.054 4.527 0.000 0.000 0.321 352 F C -1.104 174.737 175.800 0.068 0.000 1.089 352 F CA -0.660 57.309 58.000 -0.052 0.000 0.926 352 F CB 1.303 40.283 39.000 -0.033 0.000 1.168 352 F HN 0.380 nan 8.300 nan 0.000 0.459 353 H N 2.438 120.848 119.070 -1.100 0.000 2.894 353 H HA 0.885 5.442 4.556 0.001 0.000 0.367 353 H C -0.345 174.276 175.328 -1.177 0.000 1.144 353 H CA -0.612 54.955 56.048 -0.801 0.000 1.180 353 H CB 1.665 31.232 29.762 -0.325 0.000 1.758 353 H HN 0.900 nan 8.280 nan 0.000 0.541 354 G N 0.718 109.229 108.800 -0.482 0.000 2.307 354 G HA2 0.540 4.500 3.960 0.000 0.000 0.077 354 G HA3 0.540 4.500 3.960 0.000 0.000 0.077 354 G C -1.211 173.645 174.900 -0.074 0.000 0.867 354 G CA 0.130 45.053 45.100 -0.295 0.000 1.246 354 G HN 1.512 nan 8.290 nan 0.000 0.489 355 A N -0.897 121.859 122.820 -0.107 0.000 2.573 355 A HA 0.686 5.006 4.320 0.000 0.000 0.299 355 A C -1.773 175.668 177.584 -0.238 0.000 1.060 355 A CA -0.562 51.436 52.037 -0.065 0.000 0.736 355 A CB 0.345 19.405 19.000 0.100 0.000 1.280 355 A HN 1.027 nan 8.150 nan 0.000 0.401 356 F N 1.083 121.171 119.950 0.230 0.000 2.450 356 F HA 0.639 5.166 4.527 0.000 0.000 0.332 356 F C 1.141 177.000 175.800 0.099 0.000 1.093 356 F CA 0.117 58.206 58.000 0.148 0.000 1.003 356 F CB 2.452 41.514 39.000 0.104 0.000 1.151 356 F HN 0.723 nan 8.300 nan 0.000 0.474 357 A N 0.713 123.689 122.820 0.260 0.000 2.343 357 A HA 0.239 4.559 4.320 0.000 0.000 0.223 357 A C 0.056 177.714 177.584 0.124 0.000 1.214 357 A CA 0.319 52.444 52.037 0.147 0.000 0.900 357 A CB 0.012 19.063 19.000 0.085 0.000 0.942 357 A HN 0.646 nan 8.150 nan 0.000 0.507 358 D N -1.464 119.031 120.400 0.158 0.000 3.449 358 D HA 0.207 4.848 4.640 0.000 0.000 0.262 358 D C -2.533 173.816 176.300 0.082 0.000 1.343 358 D CA -0.792 53.261 54.000 0.089 0.000 0.787 358 D CB 0.579 41.407 40.800 0.048 0.000 1.412 358 D HN -0.046 nan 8.370 nan 0.000 0.652 359 P HA -0.097 nan 4.420 nan 0.000 0.223 359 P C 1.240 178.534 177.300 -0.009 0.000 1.144 359 P CA 0.782 63.812 63.100 -0.116 0.000 0.783 359 P CB 0.150 31.707 31.700 -0.238 0.000 0.771 360 S N -1.159 114.541 115.700 0.001 0.000 2.660 360 S HA 0.109 4.580 4.470 0.000 0.000 0.228 360 S C 1.594 176.178 174.600 -0.027 0.000 0.966 360 S CA 0.497 58.692 58.200 -0.009 0.000 0.940 360 S CB -0.921 62.272 63.200 -0.011 0.000 0.773 360 S HN 0.093 nan 8.310 nan 0.000 0.535 361 A N -0.224 122.572 122.820 -0.040 0.000 2.238 361 A HA 0.465 4.785 4.320 0.000 0.000 0.210 361 A C 1.310 178.716 177.584 -0.297 0.000 1.179 361 A CA -0.074 51.869 52.037 -0.157 0.000 0.827 361 A CB -0.467 18.414 19.000 -0.199 0.000 0.856 361 A HN 0.575 nan 8.150 nan 0.000 0.488 362 F N 1.035 120.887 119.950 -0.163 0.000 2.446 362 F HA 0.059 4.586 4.527 0.001 0.000 0.292 362 F C 0.433 176.095 175.800 -0.230 0.000 1.096 362 F CA 0.250 58.138 58.000 -0.186 0.000 1.438 362 F CB 0.148 39.050 39.000 -0.163 0.000 1.107 362 F HN 0.268 nan 8.300 nan 0.000 0.546 363 D N 0.349 120.734 120.400 -0.025 0.000 2.368 363 D HA 0.096 4.737 4.640 0.000 0.000 0.268 363 D C 0.303 176.546 176.300 -0.096 0.000 1.298 363 D CA 0.457 54.404 54.000 -0.088 0.000 0.938 363 D CB 0.576 41.340 40.800 -0.060 0.000 1.101 363 D HN 0.395 nan 8.370 nan 0.000 0.509 364 D N 2.001 122.328 120.400 -0.121 0.000 1.428 364 D HA -0.187 4.453 4.640 0.000 0.000 0.579 364 D C 1.101 177.339 176.300 -0.103 0.000 1.135 364 D CA -0.247 53.697 54.000 -0.094 0.000 0.567 364 D CB -1.113 39.639 40.800 -0.081 0.000 3.234 364 D HN 0.364 nan 8.370 nan 0.000 0.202 365 I N 1.521 122.020 120.570 -0.118 0.000 2.567 365 I HA -0.079 4.091 4.170 0.000 0.000 0.257 365 I C 2.341 178.345 176.117 -0.188 0.000 1.184 365 I CA 0.968 62.211 61.300 -0.095 0.000 1.451 365 I CB -0.133 37.827 38.000 -0.068 0.000 1.089 365 I HN 0.091 nan 8.210 nan 0.000 0.441 366 R N 0.087 120.406 120.500 -0.301 0.000 2.090 366 R HA -0.123 4.218 4.340 0.000 0.000 0.228 366 R C 1.939 178.115 176.300 -0.206 0.000 1.110 366 R CA 1.032 56.888 56.100 -0.408 0.000 0.973 366 R CB -0.137 29.879 30.300 -0.474 0.000 0.869 366 R HN 0.453 nan 8.270 nan 0.000 0.440 367 Q N -0.224 119.490 119.800 -0.142 0.000 2.222 367 Q HA 0.057 4.398 4.340 0.000 0.000 0.206 367 Q C -0.009 175.953 176.000 -0.063 0.000 0.877 367 Q CA 0.246 55.996 55.803 -0.087 0.000 0.958 367 Q CB 0.552 29.247 28.738 -0.073 0.000 1.075 367 Q HN 0.272 nan 8.270 nan 0.000 0.483 368 N N -1.239 117.424 118.700 -0.062 0.000 1.862 368 N HA 0.069 4.809 4.740 0.000 0.000 0.235 368 N C 0.274 175.774 175.510 -0.017 0.000 1.398 368 N CA 0.827 53.855 53.050 -0.036 0.000 0.779 368 N CB 1.391 39.859 38.487 -0.032 0.000 1.086 368 N HN 0.262 nan 8.380 nan 0.000 0.490 369 G N 1.344 110.136 108.800 -0.013 0.000 2.697 369 G HA2 -0.288 3.672 3.960 0.000 0.000 0.240 369 G HA3 -0.288 3.672 3.960 0.000 0.000 0.240 369 G C -1.167 173.806 174.900 0.121 0.000 1.346 369 G CA -0.058 45.066 45.100 0.040 0.000 0.887 369 G HN 0.272 nan 8.290 nan 0.000 0.569 370 Y N 1.613 121.908 120.300 -0.009 0.000 2.457 370 Y HA 0.488 5.038 4.550 0.000 0.000 0.343 370 Y C 1.124 177.022 175.900 -0.003 0.000 0.994 370 Y CA 0.093 58.190 58.100 -0.004 0.000 1.031 370 Y CB 0.983 39.451 38.460 0.012 0.000 1.246 370 Y HN 1.060 nan 8.280 nan 0.000 0.449 371 E N 1.896 121.831 120.200 -0.440 0.000 3.830 371 E HA -0.309 4.041 4.350 0.000 0.000 0.323 371 E C -0.331 176.206 176.600 -0.105 0.000 1.598 371 E CA 1.737 57.950 56.400 -0.312 0.000 2.289 371 E CB -0.235 29.198 29.700 -0.445 0.000 1.935 371 E HN 0.820 nan 8.360 nan 0.000 0.400 372 D N 1.068 121.422 120.400 -0.078 0.000 2.977 372 D HA 0.145 4.785 4.640 0.000 0.000 0.241 372 D C 0.525 176.845 176.300 0.034 0.000 1.206 372 D CA 0.158 54.146 54.000 -0.020 0.000 0.902 372 D CB -0.718 40.064 40.800 -0.029 0.000 1.131 372 D HN 0.244 nan 8.370 nan 0.000 0.447 373 V N -1.300 118.654 119.914 0.066 0.000 2.656 373 V HA 0.455 4.575 4.120 0.000 0.000 0.307 373 V C -1.280 174.865 176.094 0.084 0.000 1.051 373 V CA -1.194 61.168 62.300 0.103 0.000 0.893 373 V CB 2.313 34.239 31.823 0.172 0.000 0.999 373 V HN -0.007 nan 8.190 nan 0.000 0.426 374 D N 3.852 124.292 120.400 0.066 0.000 2.443 374 D HA 0.353 4.993 4.640 0.000 0.000 0.221 374 D C -0.210 176.121 176.300 0.051 0.000 1.097 374 D CA -0.484 53.548 54.000 0.052 0.000 0.865 374 D CB 1.136 41.959 40.800 0.038 0.000 1.034 374 D HN 0.551 nan 8.370 nan 0.000 0.511 375 I N 2.865 123.478 120.570 0.073 0.000 2.574 375 I HA -0.048 4.122 4.170 0.000 0.000 0.291 375 I C 1.402 177.564 176.117 0.075 0.000 1.131 375 I CA 0.134 61.492 61.300 0.097 0.000 1.352 375 I CB 0.284 38.366 38.000 0.137 0.000 1.431 375 I HN 0.423 nan 8.210 nan 0.000 0.543 376 M N 4.690 124.316 119.600 0.043 0.000 2.111 376 M HA 0.005 4.486 4.480 0.000 0.000 0.257 376 M C 1.223 177.557 176.300 0.057 0.000 1.096 376 M CA 1.521 56.839 55.300 0.030 0.000 1.117 376 M CB -0.166 32.426 32.600 -0.013 0.000 1.265 376 M HN 0.371 nan 8.290 nan 0.000 0.427 377 R N -0.192 120.340 120.500 0.053 0.000 2.604 377 R HA 0.449 4.790 4.340 0.000 0.000 0.287 377 R C -1.816 174.570 176.300 0.143 0.000 0.970 377 R CA -0.334 55.813 56.100 0.080 0.000 0.946 377 R CB 1.196 31.524 30.300 0.045 0.000 1.127 377 R HN 0.326 nan 8.270 nan 0.000 0.473 378 F N 2.975 122.923 119.950 -0.003 0.000 3.397 378 F HA 0.255 4.782 4.527 0.000 0.000 0.406 378 F C -1.443 174.334 175.800 -0.039 0.000 1.166 378 F CA -0.397 57.593 58.000 -0.017 0.000 1.322 378 F CB 1.032 40.024 39.000 -0.014 0.000 2.322 378 F HN 0.524 nan 8.300 nan 0.000 0.709 379 E N 5.647 125.883 120.200 0.060 0.000 2.176 379 E HA 0.484 4.834 4.350 0.000 0.000 0.267 379 E C -0.775 175.808 176.600 -0.027 0.000 0.893 379 E CA -0.738 55.703 56.400 0.069 0.000 0.761 379 E CB 2.755 32.486 29.700 0.052 0.000 1.133 379 E HN 0.434 nan 8.360 nan 0.000 0.409 380 I N 2.842 123.403 120.570 -0.015 0.000 2.330 380 I HA 0.154 4.324 4.170 0.000 0.000 0.289 380 I C 0.629 176.732 176.117 -0.024 0.000 1.001 380 I CA -0.069 61.162 61.300 -0.116 0.000 1.193 380 I CB 1.634 39.460 38.000 -0.291 0.000 1.345 380 I HN 0.528 nan 8.210 nan 0.000 0.461 381 T N 2.447 117.048 114.554 0.077 0.000 2.923 381 T HA 0.112 4.463 4.350 0.000 0.000 0.282 381 T C 1.262 176.053 174.700 0.152 0.000 1.137 381 T CA 0.189 62.349 62.100 0.100 0.000 0.958 381 T CB 1.574 70.510 68.868 0.114 0.000 1.961 381 T HN 0.522 nan 8.240 nan 0.000 0.586 382 S N -1.893 113.855 115.700 0.081 0.000 2.439 382 S HA 0.096 4.566 4.470 0.000 0.000 0.224 382 S C 1.254 175.814 174.600 -0.068 0.000 1.029 382 S CA 1.101 59.273 58.200 -0.048 0.000 0.946 382 S CB -0.400 62.640 63.200 -0.265 0.000 0.797 382 S HN 0.749 nan 8.310 nan 0.000 0.504 383 H N -0.547 118.665 119.070 0.236 0.000 3.535 383 H HA 0.377 4.933 4.556 0.000 0.000 0.260 383 H C 0.253 175.714 175.328 0.222 0.000 1.173 383 H CA -0.303 55.839 56.048 0.157 0.000 1.168 383 H CB 0.782 30.580 29.762 0.060 0.000 1.568 383 H HN 0.400 nan 8.280 nan 0.000 0.602 384 E N -0.043 120.424 120.200 0.445 0.000 2.493 384 E HA 0.595 4.945 4.350 0.000 0.000 0.243 384 E C -0.941 176.025 176.600 0.610 0.000 0.875 384 E CA -1.219 55.459 56.400 0.462 0.000 0.872 384 E CB 2.623 32.482 29.700 0.265 0.000 1.476 384 E HN 0.025 nan 8.360 nan 0.000 0.394 385 C N 0.650 120.223 119.300 0.455 0.000 3.218 385 C HA 0.394 4.854 4.460 0.000 0.000 0.420 385 C C -2.017 173.040 174.990 0.112 0.000 0.987 385 C CA -0.531 58.623 59.018 0.225 0.000 1.196 385 C CB 0.310 28.184 27.740 0.223 0.000 1.576 385 C HN 0.623 nan 8.230 nan 0.000 0.594 386 L N 6.294 127.491 121.223 -0.044 0.000 2.381 386 L HA 0.713 5.053 4.340 0.000 0.000 0.274 386 L C -0.749 176.005 176.870 -0.193 0.000 0.988 386 L CA -0.502 54.311 54.840 -0.044 0.000 0.824 386 L CB 1.688 43.755 42.059 0.015 0.000 1.263 386 L HN 0.669 nan 8.230 nan 0.000 0.410 387 I N 2.971 123.441 120.570 -0.166 0.000 2.533 387 I HA 0.370 4.540 4.170 0.000 0.000 0.290 387 I C -0.666 175.398 176.117 -0.088 0.000 1.056 387 I CA -0.601 60.567 61.300 -0.220 0.000 1.057 387 I CB 2.631 40.430 38.000 -0.335 0.000 1.240 387 I HN 0.507 nan 8.210 nan 0.000 0.423 388 E N 6.719 126.873 120.200 -0.077 0.000 2.210 388 E HA 0.649 4.999 4.350 0.000 0.000 0.266 388 E C -1.204 175.321 176.600 -0.125 0.000 0.883 388 E CA -0.635 55.651 56.400 -0.190 0.000 0.761 388 E CB 3.141 32.724 29.700 -0.196 0.000 1.156 388 E HN 0.433 nan 8.360 nan 0.000 0.412 389 I N 2.021 122.484 120.570 -0.179 0.000 2.468 389 I HA 0.350 4.520 4.170 0.000 0.000 0.285 389 I C 0.186 176.235 176.117 -0.112 0.000 1.039 389 I CA -0.714 60.538 61.300 -0.079 0.000 1.074 389 I CB 2.001 39.992 38.000 -0.016 0.000 1.228 389 I HN 0.516 nan 8.210 nan 0.000 0.436 390 G N 6.456 115.216 108.800 -0.067 0.000 2.389 390 G HA2 0.769 4.729 3.960 0.000 0.000 0.317 390 G HA3 0.769 4.729 3.960 0.000 0.000 0.317 390 G C -1.069 173.838 174.900 0.011 0.000 1.137 390 G CA -0.406 44.660 45.100 -0.057 0.000 0.870 390 G HN 0.430 nan 8.290 nan 0.000 0.496 391 L N 2.026 123.254 121.223 0.008 0.000 2.439 391 L HA 0.428 4.768 4.340 0.000 0.000 0.270 391 L C -1.121 175.791 176.870 0.070 0.000 0.972 391 L CA -0.785 54.112 54.840 0.097 0.000 0.836 391 L CB 2.284 44.414 42.059 0.119 0.000 1.255 391 L HN 0.752 nan 8.230 nan 0.000 0.404 392 D N 0.000 120.492 120.400 0.154 0.000 6.856 392 D HA 0.000 4.640 4.640 0.000 0.000 0.175 392 D CA 0.000 54.080 54.000 0.133 0.000 0.868 392 D CB 0.000 40.850 40.800 0.084 0.000 0.688 392 D HN 0.000 nan 8.370 nan 0.000 0.683