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 2ree_1_A DATA FIRST_RESID 226 DATA SEQUENCE NYYNLRHPKI EDLRDLIALE TLCWSENLQV DNEEIYRRIF KIPQGQFILE DATA SEQUENCE LEDKIVGAIY SQRIDNPQLL DNKTCTQVPL LHTESGVVVQ LLAVNILPEL DATA SEQUENCE QNQGLGDRLL EFMLQYCAQI SGVEKVVAVT LCRNYPDYSP MPMAEYIHQK DATA SEQUENCE NESGLLVDPL LRFHQIHGAK IEKLLPGYRP KDWENQTCGV LVSYDIQHR 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 226 N HA 0.000 nan 4.740 nan 0.000 0.220 226 N C 0.000 175.220 175.510 -0.483 0.000 1.280 226 N CA 0.000 52.801 53.050 -0.414 0.000 0.885 226 N CB 0.000 38.429 38.487 -0.096 0.000 1.341 227 Y N 2.333 122.345 120.300 -0.480 0.000 2.620 227 Y HA 0.273 4.823 4.550 0.001 0.000 0.352 227 Y C -0.878 174.797 175.900 -0.374 0.000 1.140 227 Y CA -0.000 57.912 58.100 -0.313 0.000 1.529 227 Y CB -0.545 37.802 38.460 -0.189 0.000 1.321 227 Y HN -0.069 nan 8.280 nan 0.000 0.501 228 Y N 3.286 123.464 120.300 -0.204 0.000 2.334 228 Y HA 0.287 4.838 4.550 0.001 0.000 0.328 228 Y C 0.225 175.959 175.900 -0.276 0.000 1.130 228 Y CA -0.827 57.164 58.100 -0.181 0.000 1.163 228 Y CB 1.040 39.407 38.460 -0.155 0.000 1.207 228 Y HN 0.506 nan 8.280 nan 0.000 0.471 229 N N 1.882 120.578 118.700 -0.006 0.000 2.314 229 N HA 0.515 5.256 4.740 0.001 0.000 0.304 229 N C -2.214 173.232 175.510 -0.106 0.000 1.073 229 N CA -0.601 52.395 53.050 -0.089 0.000 0.822 229 N CB 1.315 39.774 38.487 -0.048 0.000 1.280 229 N HN 0.526 nan 8.380 nan 0.000 0.489 230 L N 3.164 124.271 121.223 -0.193 0.000 2.356 230 L HA 0.669 5.010 4.340 0.001 0.000 0.277 230 L C -0.735 176.027 176.870 -0.180 0.000 0.996 230 L CA -0.354 54.329 54.840 -0.262 0.000 0.822 230 L CB 0.785 42.508 42.059 -0.559 0.000 1.256 230 L HN 0.819 nan 8.230 nan 0.000 0.413 231 R N 1.920 122.374 120.500 -0.077 0.000 2.734 231 R HA 0.543 4.884 4.340 0.001 0.000 0.271 231 R C -1.165 175.082 176.300 -0.088 0.000 1.021 231 R CA -0.973 55.093 56.100 -0.056 0.000 0.893 231 R CB 0.862 31.146 30.300 -0.026 0.000 1.244 231 R HN 0.443 nan 8.270 nan 0.000 0.464 232 H N 1.166 120.209 119.070 -0.045 0.000 2.707 232 H HA 0.216 4.773 4.556 0.001 0.000 0.359 232 H C -1.865 173.402 175.328 -0.101 0.000 1.113 232 H CA -1.203 54.730 56.048 -0.191 0.000 1.422 232 H CB 0.768 30.403 29.762 -0.213 0.000 1.443 232 H HN 0.431 nan 8.280 nan 0.000 0.591 233 P HA 0.190 nan 4.420 nan 0.000 0.274 233 P C -0.513 176.803 177.300 0.027 0.000 1.246 233 P CA -0.412 62.705 63.100 0.028 0.000 0.795 233 P CB 1.628 33.349 31.700 0.035 0.000 1.006 234 K N 0.470 120.893 120.400 0.039 0.000 2.350 234 K HA 0.392 4.713 4.320 0.001 0.000 0.241 234 K C 1.525 178.166 176.600 0.069 0.000 0.994 234 K CA -0.797 55.515 56.287 0.042 0.000 0.839 234 K CB 1.652 34.179 32.500 0.045 0.000 1.244 234 K HN 0.341 nan 8.250 nan 0.000 0.443 235 I N -1.211 119.414 120.570 0.091 0.000 2.567 235 I HA -0.211 3.959 4.170 0.001 0.000 0.257 235 I C 1.722 177.922 176.117 0.139 0.000 1.184 235 I CA 1.283 62.672 61.300 0.149 0.000 1.451 235 I CB -0.498 37.639 38.000 0.228 0.000 1.089 235 I HN 0.696 nan 8.210 nan 0.000 0.441 236 E N 1.366 121.626 120.200 0.100 0.000 2.265 236 E HA -0.223 4.127 4.350 0.001 0.000 0.196 236 E C 0.842 177.489 176.600 0.079 0.000 0.996 236 E CA 1.184 57.633 56.400 0.081 0.000 0.832 236 E CB -0.454 29.284 29.700 0.062 0.000 0.756 236 E HN 0.529 nan 8.360 nan 0.000 0.491 237 D N 0.828 121.279 120.400 0.085 0.000 2.363 237 D HA -0.051 4.590 4.640 0.001 0.000 0.220 237 D C 1.782 178.143 176.300 0.102 0.000 0.994 237 D CA 0.151 54.201 54.000 0.084 0.000 0.890 237 D CB 0.069 40.917 40.800 0.080 0.000 0.906 237 D HN 0.193 nan 8.370 nan 0.000 0.530 238 L N 1.113 122.407 121.223 0.119 0.000 1.990 238 L HA -0.179 4.162 4.340 0.001 0.000 0.213 238 L C 2.190 179.124 176.870 0.106 0.000 1.072 238 L CA 1.820 56.742 54.840 0.137 0.000 0.755 238 L CB -0.222 41.938 42.059 0.169 0.000 0.889 238 L HN -0.166 nan 8.230 nan 0.000 0.432 239 R N -0.849 119.700 120.500 0.081 0.000 2.092 239 R HA -0.129 4.212 4.340 0.001 0.000 0.231 239 R C 1.879 178.219 176.300 0.068 0.000 1.119 239 R CA 1.371 57.509 56.100 0.064 0.000 0.970 239 R CB -0.231 30.097 30.300 0.047 0.000 0.864 239 R HN 0.485 nan 8.270 nan 0.000 0.440 240 D N 0.496 120.938 120.400 0.071 0.000 2.144 240 D HA -0.134 4.506 4.640 0.001 0.000 0.200 240 D C 1.867 178.221 176.300 0.089 0.000 0.978 240 D CA 0.965 55.006 54.000 0.069 0.000 0.833 240 D CB -0.026 40.812 40.800 0.063 0.000 0.961 240 D HN 0.230 nan 8.370 nan 0.000 0.470 241 L N 0.210 121.501 121.223 0.114 0.000 2.156 241 L HA -0.038 4.302 4.340 0.001 0.000 0.208 241 L C 2.395 179.357 176.870 0.154 0.000 1.095 241 L CA 0.403 55.340 54.840 0.161 0.000 0.770 241 L CB -0.130 42.058 42.059 0.215 0.000 0.914 241 L HN -0.008 nan 8.230 nan 0.000 0.439 242 I N -0.114 120.525 120.570 0.116 0.000 2.252 242 I HA -0.262 3.909 4.170 0.001 0.000 0.245 242 I C 2.803 178.975 176.117 0.091 0.000 1.102 242 I CA 1.121 62.478 61.300 0.094 0.000 1.385 242 I CB -0.393 37.650 38.000 0.071 0.000 1.064 242 I HN 0.182 nan 8.210 nan 0.000 0.414 243 A N 0.713 123.580 122.820 0.080 0.000 1.883 243 A HA -0.247 4.073 4.320 0.001 0.000 0.217 243 A C 2.270 179.899 177.584 0.075 0.000 1.186 243 A CA 1.746 53.824 52.037 0.067 0.000 0.624 243 A CB -0.917 18.116 19.000 0.055 0.000 0.822 243 A HN 0.395 nan 8.150 nan 0.000 0.444 244 L N -0.179 121.098 121.223 0.091 0.000 2.042 244 L HA -0.174 4.167 4.340 0.001 0.000 0.210 244 L C 2.277 179.225 176.870 0.129 0.000 1.076 244 L CA 2.800 57.697 54.840 0.095 0.000 0.749 244 L CB -0.583 41.544 42.059 0.114 0.000 0.893 244 L HN 0.501 nan 8.230 nan 0.000 0.432 245 E N -0.922 119.384 120.200 0.176 0.000 2.058 245 E HA -0.197 4.153 4.350 0.001 0.000 0.194 245 E C 2.028 178.759 176.600 0.218 0.000 0.997 245 E CA 2.100 58.648 56.400 0.246 0.000 0.801 245 E CB -0.420 29.392 29.700 0.186 0.000 0.746 245 E HN 0.536 nan 8.360 nan 0.000 0.450 246 T N 0.633 115.269 114.554 0.138 0.000 2.746 246 T HA -0.106 4.245 4.350 0.001 0.000 0.267 246 T C 1.807 176.553 174.700 0.077 0.000 1.039 246 T CA 1.290 63.455 62.100 0.108 0.000 1.142 246 T CB -0.224 68.690 68.868 0.076 0.000 0.866 246 T HN 0.124 nan 8.240 nan 0.000 0.444 247 L N 0.123 121.374 121.223 0.047 0.000 2.156 247 L HA -0.037 4.303 4.340 0.001 0.000 0.208 247 L C 2.529 179.357 176.870 -0.071 0.000 1.095 247 L CA 0.746 55.585 54.840 -0.003 0.000 0.770 247 L CB -0.378 41.678 42.059 -0.006 0.000 0.914 247 L HN 0.373 nan 8.230 nan 0.000 0.439 248 C N -1.896 117.339 119.300 -0.108 0.000 2.533 248 C HA 0.020 4.480 4.460 0.001 0.000 0.272 248 C C 0.591 175.170 174.990 -0.685 0.000 1.371 248 C CA -0.430 58.342 59.018 -0.410 0.000 1.758 248 C CB -0.902 26.566 27.740 -0.454 0.000 1.972 248 C HN 0.429 nan 8.230 nan 0.000 0.522 249 W N 0.359 121.675 121.300 0.027 0.000 3.032 249 W HA 0.456 5.117 4.660 0.001 0.000 0.335 249 W C 0.216 176.752 176.519 0.027 0.000 1.154 249 W CA -0.469 56.892 57.345 0.026 0.000 1.204 249 W CB 0.677 30.157 29.460 0.032 0.000 1.416 249 W HN -0.087 nan 8.180 nan 0.000 0.521 250 S N -0.213 115.664 115.700 0.295 0.000 2.589 250 S HA -0.008 4.462 4.470 0.001 0.000 0.265 250 S C 1.068 175.776 174.600 0.179 0.000 1.342 250 S CA 0.036 58.348 58.200 0.187 0.000 1.005 250 S CB 1.300 64.596 63.200 0.161 0.000 0.909 250 S HN 0.738 nan 8.310 nan 0.000 0.555 251 E N 1.342 121.620 120.200 0.131 0.000 2.114 251 E HA -0.290 4.061 4.350 0.001 0.000 0.199 251 E C 1.343 177.999 176.600 0.093 0.000 1.008 251 E CA 1.765 58.228 56.400 0.104 0.000 0.810 251 E CB -0.229 29.523 29.700 0.086 0.000 0.739 251 E HN 0.700 nan 8.360 nan 0.000 0.456 252 N N -0.130 118.636 118.700 0.109 0.000 2.381 252 N HA -0.099 4.641 4.740 0.001 0.000 0.182 252 N C 1.542 177.083 175.510 0.050 0.000 1.025 252 N CA 0.805 53.911 53.050 0.093 0.000 0.888 252 N CB 0.032 38.602 38.487 0.138 0.000 0.965 252 N HN 0.285 nan 8.380 nan 0.000 0.438 253 L N 0.165 121.427 121.223 0.064 0.000 2.513 253 L HA 0.140 4.481 4.340 0.001 0.000 0.222 253 L C 0.413 177.202 176.870 -0.136 0.000 1.096 253 L CA 0.032 54.853 54.840 -0.032 0.000 0.857 253 L CB 0.044 42.136 42.059 0.055 0.000 1.026 253 L HN 0.003 nan 8.230 nan 0.000 0.469 254 Q N 1.049 120.852 119.800 0.006 0.000 2.392 254 Q HA 0.180 4.521 4.340 0.001 0.000 0.262 254 Q C -0.153 175.802 176.000 -0.074 0.000 1.003 254 Q CA -0.248 55.554 55.803 -0.001 0.000 0.888 254 Q CB 1.441 30.232 28.738 0.088 0.000 1.260 254 Q HN 0.135 nan 8.270 nan 0.000 0.435 255 V N -1.204 118.651 119.914 -0.099 0.000 2.904 255 V HA 0.301 4.421 4.120 0.001 0.000 0.305 255 V C -0.119 175.944 176.094 -0.050 0.000 1.067 255 V CA -1.050 61.192 62.300 -0.097 0.000 1.044 255 V CB 1.252 32.991 31.823 -0.141 0.000 1.050 255 V HN 0.834 nan 8.190 nan 0.000 0.475 256 D N 1.970 122.343 120.400 -0.045 0.000 2.411 256 D HA 0.178 4.818 4.640 0.001 0.000 0.251 256 D C 0.657 176.950 176.300 -0.012 0.000 1.201 256 D CA -0.461 53.526 54.000 -0.021 0.000 0.996 256 D CB 0.221 41.009 40.800 -0.020 0.000 1.101 256 D HN 0.421 nan 8.370 nan 0.000 0.504 257 N N 0.041 118.742 118.700 0.002 0.000 2.166 257 N HA -0.141 4.599 4.740 0.001 0.000 0.186 257 N C 1.273 176.804 175.510 0.036 0.000 1.019 257 N CA 0.923 53.983 53.050 0.018 0.000 0.856 257 N CB -0.197 38.294 38.487 0.008 0.000 0.993 257 N HN 0.596 nan 8.380 nan 0.000 0.426 258 E N 0.204 120.416 120.200 0.019 0.000 2.150 258 E HA -0.174 4.176 4.350 0.001 0.000 0.193 258 E C 1.538 178.184 176.600 0.076 0.000 0.985 258 E CA 0.685 57.115 56.400 0.051 0.000 0.814 258 E CB 0.071 29.779 29.700 0.013 0.000 0.752 258 E HN 0.325 nan 8.360 nan 0.000 0.466 259 E N 1.108 121.316 120.200 0.014 0.000 2.107 259 E HA -0.153 4.197 4.350 0.001 0.000 0.191 259 E C 1.852 178.423 176.600 -0.048 0.000 0.982 259 E CA 0.817 57.202 56.400 -0.025 0.000 0.809 259 E CB -0.061 29.596 29.700 -0.072 0.000 0.756 259 E HN 0.093 nan 8.360 nan 0.000 0.459 260 I N 0.632 121.177 120.570 -0.042 0.000 2.163 260 I HA -0.258 3.913 4.170 0.001 0.000 0.243 260 I C 2.235 178.392 176.117 0.067 0.000 1.085 260 I CA 1.396 62.672 61.300 -0.040 0.000 1.347 260 I CB -1.432 36.578 38.000 0.016 0.000 1.044 260 I HN 0.250 nan 8.210 nan 0.000 0.408 261 Y N 2.015 122.315 120.300 -0.001 0.000 2.145 261 Y HA -0.252 4.298 4.550 0.001 0.000 0.286 261 Y C 2.967 178.909 175.900 0.069 0.000 1.145 261 Y CA 2.077 60.196 58.100 0.032 0.000 1.148 261 Y CB -0.412 38.045 38.460 -0.005 0.000 0.981 261 Y HN 0.029 nan 8.280 nan 0.000 0.507 262 R N 0.310 120.827 120.500 0.029 0.000 2.096 262 R HA -0.227 4.113 4.340 0.001 0.000 0.240 262 R C 2.361 178.614 176.300 -0.077 0.000 1.139 262 R CA 2.065 58.150 56.100 -0.025 0.000 0.952 262 R CB -0.227 30.082 30.300 0.015 0.000 0.854 262 R HN 0.361 nan 8.270 nan 0.000 0.436 263 R N 0.448 120.907 120.500 -0.069 0.000 2.073 263 R HA -0.121 4.220 4.340 0.001 0.000 0.234 263 R C 2.470 178.741 176.300 -0.049 0.000 1.134 263 R CA 2.037 58.105 56.100 -0.054 0.000 0.952 263 R CB -0.531 29.762 30.300 -0.012 0.000 0.850 263 R HN 0.475 nan 8.270 nan 0.000 0.433 264 I N -2.423 118.124 120.570 -0.039 0.000 2.617 264 I HA -0.049 4.121 4.170 0.001 0.000 0.256 264 I C 1.959 178.001 176.117 -0.125 0.000 1.167 264 I CA 1.161 62.434 61.300 -0.044 0.000 1.469 264 I CB -0.229 37.789 38.000 0.030 0.000 1.098 264 I HN -0.003 nan 8.210 nan 0.000 0.436 265 F N 2.165 121.875 119.950 -0.401 0.000 2.179 265 F HA 0.047 4.575 4.527 0.001 0.000 0.292 265 F C 2.412 178.062 175.800 -0.250 0.000 1.089 265 F CA 1.450 59.193 58.000 -0.427 0.000 1.295 265 F CB -0.076 38.414 39.000 -0.850 0.000 1.041 265 F HN -0.152 nan 8.300 nan 0.000 0.487 266 K N 0.201 120.482 120.400 -0.198 0.000 2.166 266 K HA 0.160 4.481 4.320 0.001 0.000 0.201 266 K C 0.457 176.923 176.600 -0.224 0.000 1.052 266 K CA 1.021 57.183 56.287 -0.210 0.000 0.969 266 K CB 0.139 32.631 32.500 -0.015 0.000 0.761 266 K HN 0.352 nan 8.250 nan 0.000 0.459 267 I N 1.843 122.289 120.570 -0.208 0.000 2.944 267 I HA 0.172 4.343 4.170 0.001 0.000 0.334 267 I C -2.104 173.909 176.117 -0.174 0.000 1.420 267 I CA -1.345 59.840 61.300 -0.191 0.000 0.856 267 I CB 1.443 39.307 38.000 -0.226 0.000 2.091 267 I HN -0.088 nan 8.210 nan 0.000 0.571 268 P HA -0.187 nan 4.420 nan 0.000 0.218 268 P C 1.159 178.239 177.300 -0.366 0.000 1.148 268 P CA 1.429 64.399 63.100 -0.217 0.000 0.822 268 P CB 0.279 31.848 31.700 -0.219 0.000 0.784 269 Q N -0.771 118.768 119.800 -0.434 0.000 2.488 269 Q HA 0.048 4.389 4.340 0.001 0.000 0.211 269 Q C 2.042 177.914 176.000 -0.213 0.000 0.967 269 Q CA 0.935 56.358 55.803 -0.634 0.000 0.926 269 Q CB -0.454 28.076 28.738 -0.346 0.000 0.992 269 Q HN 0.299 nan 8.270 nan 0.000 0.506 270 G N -0.184 108.544 108.800 -0.119 0.000 3.088 270 G HA2 -0.007 3.954 3.960 0.001 0.000 0.217 270 G HA3 -0.007 3.954 3.960 0.001 0.000 0.217 270 G C 0.214 175.097 174.900 -0.028 0.000 1.159 270 G CA -0.121 44.991 45.100 0.021 0.000 0.760 270 G HN 0.050 nan 8.290 nan 0.000 0.550 271 Q N -0.005 119.693 119.800 -0.169 0.000 2.377 271 Q HA 0.622 4.962 4.340 0.001 0.000 0.271 271 Q C -1.709 174.011 176.000 -0.466 0.000 1.077 271 Q CA -0.776 54.928 55.803 -0.165 0.000 0.820 271 Q CB 2.175 30.906 28.738 -0.012 0.000 1.347 271 Q HN 0.109 nan 8.270 nan 0.000 0.444 272 F N 0.756 120.630 119.950 -0.128 0.000 2.540 272 F HA 0.496 5.023 4.527 0.001 0.000 0.317 272 F C -0.352 175.306 175.800 -0.237 0.000 1.104 272 F CA -0.923 56.955 58.000 -0.204 0.000 0.913 272 F CB 1.490 40.354 39.000 -0.226 0.000 1.170 272 F HN 0.329 nan 8.300 nan 0.000 0.450 273 I N 3.496 124.058 120.570 -0.013 0.000 2.441 273 I HA 0.403 4.573 4.170 0.001 0.000 0.295 273 I C -1.129 174.951 176.117 -0.061 0.000 0.994 273 I CA -0.733 60.531 61.300 -0.060 0.000 1.144 273 I CB 1.618 39.597 38.000 -0.033 0.000 1.314 273 I HN 0.325 nan 8.210 nan 0.000 0.445 274 L N 7.058 128.239 121.223 -0.070 0.000 2.280 274 L HA 0.491 4.831 4.340 0.001 0.000 0.287 274 L C -0.346 176.532 176.870 0.014 0.000 1.023 274 L CA -0.024 54.776 54.840 -0.067 0.000 0.819 274 L CB 0.612 42.593 42.059 -0.131 0.000 1.212 274 L HN 0.566 nan 8.230 nan 0.000 0.420 275 E N 4.093 124.326 120.200 0.056 0.000 2.191 275 E HA 0.453 4.804 4.350 0.001 0.000 0.274 275 E C -1.420 175.279 176.600 0.165 0.000 0.948 275 E CA -0.920 55.534 56.400 0.089 0.000 0.802 275 E CB 2.551 32.285 29.700 0.057 0.000 1.137 275 E HN 0.373 nan 8.360 nan 0.000 0.397 276 L N 2.786 124.081 121.223 0.121 0.000 2.401 276 L HA 0.219 4.559 4.340 0.001 0.000 0.263 276 L C -0.970 175.916 176.870 0.025 0.000 1.004 276 L CA -0.074 54.795 54.840 0.047 0.000 0.881 276 L CB 0.291 42.380 42.059 0.049 0.000 1.219 276 L HN 0.589 nan 8.230 nan 0.000 0.441 277 E N 3.462 123.689 120.200 0.046 0.000 2.369 277 E HA -0.250 4.100 4.350 0.001 0.000 0.165 277 E C -0.339 176.276 176.600 0.024 0.000 1.622 277 E CA 0.804 57.222 56.400 0.031 0.000 0.660 277 E CB -0.731 28.955 29.700 -0.023 0.000 1.085 277 E HN 0.828 nan 8.360 nan 0.000 0.346 278 D N -1.341 119.083 120.400 0.041 0.000 3.059 278 D HA -0.223 4.418 4.640 0.001 0.000 0.220 278 D C -0.017 176.302 176.300 0.032 0.000 1.169 278 D CA 1.951 55.971 54.000 0.033 0.000 0.902 278 D CB -0.497 40.316 40.800 0.021 0.000 1.116 278 D HN 0.510 nan 8.370 nan 0.000 0.417 279 K N 0.805 121.227 120.400 0.037 0.000 2.426 279 K HA 0.488 4.808 4.320 0.001 0.000 0.254 279 K C -0.287 176.342 176.600 0.048 0.000 0.936 279 K CA -0.711 55.598 56.287 0.038 0.000 0.801 279 K CB 1.073 33.592 32.500 0.031 0.000 1.139 279 K HN -0.020 nan 8.250 nan 0.000 0.424 280 I N 5.186 125.783 120.570 0.045 0.000 2.471 280 I HA -0.008 4.163 4.170 0.001 0.000 0.286 280 I C 1.207 177.349 176.117 0.043 0.000 1.079 280 I CA -0.207 61.119 61.300 0.043 0.000 1.398 280 I CB 1.068 39.093 38.000 0.042 0.000 1.403 280 I HN 0.519 nan 8.210 nan 0.000 0.530 281 V N 2.282 122.221 119.914 0.042 0.000 3.432 281 V HA 0.618 4.739 4.120 0.001 0.000 0.298 281 V C 0.443 176.533 176.094 -0.007 0.000 1.464 281 V CA 0.208 62.528 62.300 0.033 0.000 1.046 281 V CB 0.199 32.068 31.823 0.076 0.000 0.887 281 V HN 0.819 nan 8.190 nan 0.000 0.441 282 G N -0.743 108.044 108.800 -0.023 0.000 2.601 282 G HA2 0.852 4.813 3.960 0.001 0.000 0.291 282 G HA3 0.852 4.813 3.960 0.001 0.000 0.291 282 G C -1.481 173.370 174.900 -0.082 0.000 1.456 282 G CA -0.121 44.945 45.100 -0.057 0.000 0.804 282 G HN 1.223 nan 8.290 nan 0.000 0.499 283 A N -0.190 122.557 122.820 -0.122 0.000 2.566 283 A HA 0.766 5.087 4.320 0.001 0.000 0.297 283 A C -1.652 175.746 177.584 -0.311 0.000 1.059 283 A CA -0.445 51.415 52.037 -0.295 0.000 0.691 283 A CB 1.507 20.208 19.000 -0.498 0.000 1.282 283 A HN 1.614 nan 8.150 nan 0.000 0.401 284 I N 1.405 121.787 120.570 -0.314 0.000 2.498 284 I HA 0.751 4.921 4.170 0.001 0.000 0.290 284 I C -1.752 174.268 176.117 -0.162 0.000 1.032 284 I CA -0.724 60.502 61.300 -0.123 0.000 1.073 284 I CB 1.265 39.294 38.000 0.048 0.000 1.251 284 I HN 0.679 nan 8.210 nan 0.000 0.426 285 Y N 4.940 125.318 120.300 0.131 0.000 2.509 285 Y HA 0.742 5.292 4.550 0.001 0.000 0.341 285 Y C 0.155 176.114 175.900 0.099 0.000 1.038 285 Y CA -0.519 57.638 58.100 0.095 0.000 1.089 285 Y CB 2.197 40.702 38.460 0.075 0.000 1.241 285 Y HN 0.576 nan 8.280 nan 0.000 0.468 286 S N 1.197 117.045 115.700 0.245 0.000 2.588 286 S HA 0.746 5.217 4.470 0.001 0.000 0.269 286 S C -1.603 173.061 174.600 0.105 0.000 1.157 286 S CA -1.013 57.288 58.200 0.169 0.000 0.824 286 S CB 2.374 65.677 63.200 0.172 0.000 1.126 286 S HN 0.756 nan 8.310 nan 0.000 0.464 287 Q N 0.425 120.287 119.800 0.105 0.000 2.553 287 Q HA 0.675 5.015 4.340 0.001 0.000 0.293 287 Q C -1.499 174.610 176.000 0.181 0.000 1.038 287 Q CA -1.237 54.629 55.803 0.105 0.000 0.777 287 Q CB 1.543 30.324 28.738 0.071 0.000 1.487 287 Q HN 0.718 nan 8.270 nan 0.000 0.426 288 R N 0.819 121.499 120.500 0.301 0.000 2.460 288 R HA 0.678 5.018 4.340 0.001 0.000 0.303 288 R C -0.430 175.940 176.300 0.118 0.000 0.968 288 R CA -0.449 55.754 56.100 0.171 0.000 0.889 288 R CB 1.453 31.827 30.300 0.123 0.000 1.123 288 R HN 0.716 nan 8.270 nan 0.000 0.455 289 I N -2.227 118.382 120.570 0.064 0.000 3.145 289 I HA 0.453 4.624 4.170 0.001 0.000 0.313 289 I C -0.236 175.888 176.117 0.012 0.000 1.122 289 I CA -0.953 60.367 61.300 0.034 0.000 0.987 289 I CB 2.338 40.372 38.000 0.055 0.000 1.236 289 I HN 0.336 nan 8.210 nan 0.000 0.453 290 D N 1.477 121.878 120.400 0.002 0.000 2.162 290 D HA 0.010 4.651 4.640 0.001 0.000 0.203 290 D C -0.231 176.072 176.300 0.005 0.000 0.967 290 D CA 1.573 55.571 54.000 -0.003 0.000 0.840 290 D CB -0.109 40.685 40.800 -0.009 0.000 0.972 290 D HN 0.791 nan 8.370 nan 0.000 0.482 291 N N -2.623 116.084 118.700 0.012 0.000 2.935 291 N HA 0.179 4.919 4.740 0.001 0.000 0.248 291 N C -2.826 172.695 175.510 0.019 0.000 1.276 291 N CA -1.032 52.026 53.050 0.014 0.000 0.906 291 N CB 1.413 39.905 38.487 0.008 0.000 1.564 291 N HN -0.386 nan 8.380 nan 0.000 0.500 292 P HA -0.046 nan 4.420 nan 0.000 0.223 292 P C 0.714 178.022 177.300 0.015 0.000 1.151 292 P CA 1.038 64.148 63.100 0.016 0.000 0.787 292 P CB 0.257 31.961 31.700 0.006 0.000 0.788 293 Q N -0.457 119.350 119.800 0.012 0.000 2.226 293 Q HA -0.072 4.268 4.340 0.001 0.000 0.204 293 Q C 1.993 178.005 176.000 0.020 0.000 0.975 293 Q CA 1.031 56.841 55.803 0.012 0.000 0.866 293 Q CB -1.179 27.564 28.738 0.009 0.000 0.915 293 Q HN 0.269 nan 8.270 nan 0.000 0.440 294 L N -0.342 120.895 121.223 0.024 0.000 2.261 294 L HA -0.179 4.162 4.340 0.001 0.000 0.216 294 L C 1.654 178.552 176.870 0.047 0.000 1.114 294 L CA 0.760 55.618 54.840 0.030 0.000 0.777 294 L CB -0.335 41.742 42.059 0.029 0.000 0.910 294 L HN 0.292 nan 8.230 nan 0.000 0.440 295 L N -1.282 119.976 121.223 0.058 0.000 2.395 295 L HA -0.029 4.312 4.340 0.001 0.000 0.218 295 L C 0.317 177.245 176.870 0.097 0.000 1.130 295 L CA -0.052 54.848 54.840 0.099 0.000 0.826 295 L CB -0.420 41.691 42.059 0.088 0.000 0.941 295 L HN 0.141 nan 8.230 nan 0.000 0.451 296 D N 1.563 121.996 120.400 0.055 0.000 2.493 296 D HA -0.045 4.596 4.640 0.001 0.000 0.240 296 D C 0.657 176.988 176.300 0.052 0.000 1.142 296 D CA 0.496 54.524 54.000 0.046 0.000 0.872 296 D CB 0.247 41.062 40.800 0.026 0.000 1.173 296 D HN 0.100 nan 8.370 nan 0.000 0.467 297 N N 0.352 119.085 118.700 0.055 0.000 2.753 297 N HA -0.180 4.561 4.740 0.001 0.000 0.251 297 N C -0.461 175.071 175.510 0.037 0.000 1.097 297 N CA 0.920 53.995 53.050 0.042 0.000 0.786 297 N CB -0.490 38.013 38.487 0.026 0.000 1.137 297 N HN 0.426 nan 8.380 nan 0.000 0.566 298 K N 0.972 121.407 120.400 0.059 0.000 2.123 298 K HA 0.482 4.803 4.320 0.001 0.000 0.248 298 K C 1.007 177.576 176.600 -0.051 0.000 0.969 298 K CA -0.271 56.025 56.287 0.015 0.000 0.882 298 K CB 1.290 33.810 32.500 0.033 0.000 1.080 298 K HN 0.244 nan 8.250 nan 0.000 0.441 299 T N -3.075 111.385 114.554 -0.156 0.000 2.944 299 T HA 0.137 4.488 4.350 0.001 0.000 0.284 299 T C 1.686 176.058 174.700 -0.547 0.000 1.010 299 T CA -0.799 61.110 62.100 -0.319 0.000 1.025 299 T CB 0.720 69.472 68.868 -0.194 0.000 1.079 299 T HN 0.753 nan 8.240 nan 0.000 0.516 300 C N 0.289 119.095 119.300 -0.823 0.000 2.410 300 C HA -0.054 4.407 4.460 0.001 0.000 0.281 300 C C 2.696 177.489 174.990 -0.329 0.000 1.318 300 C CA 0.979 59.545 59.018 -0.754 0.000 1.776 300 C CB -2.355 25.039 27.740 -0.576 0.000 1.942 300 C HN 1.033 nan 8.230 nan 0.000 0.508 301 T N -2.267 112.143 114.554 -0.239 0.000 3.055 301 T HA -0.066 4.285 4.350 0.001 0.000 0.265 301 T C 1.713 176.350 174.700 -0.105 0.000 1.111 301 T CA 1.246 63.261 62.100 -0.140 0.000 1.118 301 T CB -0.483 68.323 68.868 -0.105 0.000 0.909 301 T HN 0.725 nan 8.240 nan 0.000 0.501 302 Q N 0.675 120.404 119.800 -0.119 0.000 2.302 302 Q HA 0.081 4.422 4.340 0.001 0.000 0.202 302 Q C 2.620 178.592 176.000 -0.046 0.000 0.936 302 Q CA 0.921 56.682 55.803 -0.070 0.000 0.886 302 Q CB -0.067 28.632 28.738 -0.065 0.000 0.986 302 Q HN 0.652 nan 8.270 nan 0.000 0.487 303 V N -1.684 118.190 119.914 -0.067 0.000 2.594 303 V HA -0.097 4.023 4.120 0.001 0.000 0.253 303 V C -1.063 175.047 176.094 0.027 0.000 1.069 303 V CA 0.988 63.288 62.300 0.000 0.000 1.082 303 V CB -1.912 29.939 31.823 0.047 0.000 0.680 303 V HN 0.132 nan 8.190 nan 0.000 0.469 304 P HA -0.099 nan 4.420 nan 0.000 0.218 304 P C 1.780 179.118 177.300 0.063 0.000 1.146 304 P CA 1.143 64.261 63.100 0.030 0.000 0.813 304 P CB -0.161 31.540 31.700 0.002 0.000 0.778 305 L N -1.719 119.528 121.223 0.041 0.000 2.376 305 L HA -0.060 4.281 4.340 0.001 0.000 0.219 305 L C 2.031 178.932 176.870 0.051 0.000 1.133 305 L CA 1.423 56.289 54.840 0.043 0.000 0.816 305 L CB -1.397 40.674 42.059 0.020 0.000 0.933 305 L HN 0.021 nan 8.230 nan 0.000 0.449 306 L N -1.800 119.459 121.223 0.060 0.000 2.492 306 L HA -0.041 4.300 4.340 0.001 0.000 0.223 306 L C 0.742 177.652 176.870 0.066 0.000 1.132 306 L CA -0.199 54.673 54.840 0.053 0.000 0.850 306 L CB -0.603 41.490 42.059 0.057 0.000 0.966 306 L HN 0.209 nan 8.230 nan 0.000 0.454 307 H N 0.894 119.974 119.070 0.018 0.000 3.034 307 H HA 0.057 4.613 4.556 0.001 0.000 0.324 307 H C -0.074 175.261 175.328 0.012 0.000 1.015 307 H CA 0.415 56.474 56.048 0.017 0.000 1.429 307 H CB 0.547 30.319 29.762 0.017 0.000 1.429 307 H HN -0.061 nan 8.280 nan 0.000 0.585 308 T N 2.998 117.163 114.554 -0.648 0.000 2.881 308 T HA 0.136 4.486 4.350 0.001 0.000 0.290 308 T C 0.977 175.339 174.700 -0.564 0.000 1.000 308 T CA -0.552 61.215 62.100 -0.555 0.000 0.978 308 T CB 1.234 69.972 68.868 -0.218 0.000 0.997 308 T HN 0.902 nan 8.240 nan 0.000 0.443 309 E N 2.443 122.395 120.200 -0.414 0.000 2.171 309 E HA -0.126 4.225 4.350 0.001 0.000 0.197 309 E C 1.267 177.819 176.600 -0.080 0.000 0.997 309 E CA 1.646 57.954 56.400 -0.154 0.000 0.810 309 E CB 0.052 29.715 29.700 -0.063 0.000 0.738 309 E HN 0.697 nan 8.360 nan 0.000 0.467 310 S N -0.857 114.788 115.700 -0.093 0.000 2.575 310 S HA 0.267 4.737 4.470 0.001 0.000 0.237 310 S C 0.627 175.198 174.600 -0.047 0.000 0.975 310 S CA -0.218 57.949 58.200 -0.055 0.000 0.960 310 S CB 0.810 63.982 63.200 -0.047 0.000 0.822 310 S HN 0.250 nan 8.310 nan 0.000 0.472 311 G N 1.384 110.150 108.800 -0.056 0.000 2.380 311 G HA2 0.337 4.297 3.960 0.001 0.000 0.242 311 G HA3 0.337 4.297 3.960 0.001 0.000 0.242 311 G C 0.892 175.785 174.900 -0.011 0.000 1.298 311 G CA -0.022 45.059 45.100 -0.032 0.000 0.878 311 G HN 0.842 nan 8.290 nan 0.000 0.542 312 V N 0.793 120.702 119.914 -0.008 0.000 3.380 312 V HA 0.147 4.268 4.120 0.001 0.000 0.268 312 V C 0.705 176.803 176.094 0.006 0.000 1.168 312 V CA 0.343 62.639 62.300 -0.005 0.000 1.156 312 V CB -0.619 31.200 31.823 -0.007 0.000 0.785 312 V HN 0.302 nan 8.190 nan 0.000 0.487 313 V N 0.852 120.777 119.914 0.018 0.000 2.417 313 V HA 0.454 4.574 4.120 0.001 0.000 0.291 313 V C -0.035 176.089 176.094 0.049 0.000 1.024 313 V CA -0.554 61.766 62.300 0.033 0.000 0.861 313 V CB 1.685 33.529 31.823 0.035 0.000 0.985 313 V HN 0.155 nan 8.190 nan 0.000 0.436 314 V N 4.984 124.931 119.914 0.056 0.000 2.406 314 V HA 0.283 4.404 4.120 0.001 0.000 0.272 314 V C 0.233 176.383 176.094 0.093 0.000 1.043 314 V CA -0.237 62.109 62.300 0.078 0.000 0.915 314 V CB 1.353 33.220 31.823 0.074 0.000 0.988 314 V HN 0.960 nan 8.190 nan 0.000 0.466 315 Q N 5.242 125.105 119.800 0.104 0.000 2.360 315 Q HA 0.451 4.791 4.340 0.001 0.000 0.254 315 Q C -0.954 175.122 176.000 0.127 0.000 0.975 315 Q CA -0.593 55.275 55.803 0.108 0.000 0.912 315 Q CB 0.923 29.723 28.738 0.104 0.000 1.212 315 Q HN 0.703 nan 8.270 nan 0.000 0.452 316 L N 5.445 126.752 121.223 0.139 0.000 2.410 316 L HA 0.057 4.398 4.340 0.001 0.000 0.273 316 L C 0.837 177.809 176.870 0.171 0.000 1.152 316 L CA -0.015 54.927 54.840 0.170 0.000 0.855 316 L CB 0.538 42.713 42.059 0.193 0.000 1.129 316 L HN 0.783 nan 8.230 nan 0.000 0.463 317 L N 3.347 124.686 121.223 0.193 0.000 2.408 317 L HA 0.394 4.735 4.340 0.001 0.000 0.215 317 L C 0.610 177.586 176.870 0.176 0.000 1.081 317 L CA 0.226 55.161 54.840 0.159 0.000 0.840 317 L CB 0.202 42.332 42.059 0.118 0.000 1.002 317 L HN 0.790 nan 8.230 nan 0.000 0.468 318 A N -0.714 122.277 122.820 0.284 0.000 2.590 318 A HA 0.589 4.909 4.320 0.001 0.000 0.294 318 A C -1.592 176.214 177.584 0.369 0.000 1.046 318 A CA -0.455 51.787 52.037 0.342 0.000 0.684 318 A CB 1.136 20.352 19.000 0.360 0.000 1.279 318 A HN -0.244 nan 8.150 nan 0.000 0.415 319 V N 2.509 122.631 119.914 0.346 0.000 2.376 319 V HA 0.485 4.606 4.120 0.001 0.000 0.287 319 V C -0.814 175.386 176.094 0.176 0.000 1.015 319 V CA -0.805 61.620 62.300 0.209 0.000 0.834 319 V CB 1.418 33.333 31.823 0.153 0.000 1.001 319 V HN 0.730 nan 8.190 nan 0.000 0.428 320 N N 5.057 123.838 118.700 0.136 0.000 2.372 320 N HA 0.642 5.383 4.740 0.001 0.000 0.285 320 N C -1.086 174.404 175.510 -0.034 0.000 1.008 320 N CA -0.474 52.630 53.050 0.091 0.000 0.880 320 N CB 2.105 40.729 38.487 0.229 0.000 1.239 320 N HN 0.423 nan 8.380 nan 0.000 0.484 321 I N 2.239 122.744 120.570 -0.109 0.000 2.466 321 I HA 0.252 4.422 4.170 0.001 0.000 0.289 321 I C -0.057 175.990 176.117 -0.116 0.000 1.026 321 I CA -0.863 60.367 61.300 -0.117 0.000 1.078 321 I CB 1.659 39.569 38.000 -0.151 0.000 1.249 321 I HN 0.294 nan 8.210 nan 0.000 0.429 322 L N 9.822 131.002 121.223 -0.072 0.000 2.667 322 L HA 0.015 4.356 4.340 0.001 0.000 0.278 322 L C -1.351 175.472 176.870 -0.078 0.000 1.217 322 L CA -0.065 54.739 54.840 -0.059 0.000 0.935 322 L CB 0.045 42.092 42.059 -0.020 0.000 1.193 322 L HN 0.385 nan 8.230 nan 0.000 0.493 323 P HA -0.223 nan 4.420 nan 0.000 0.217 323 P C 1.038 178.301 177.300 -0.062 0.000 1.148 323 P CA 1.570 64.612 63.100 -0.098 0.000 0.828 323 P CB 0.047 31.688 31.700 -0.099 0.000 0.783 324 E N -0.304 119.872 120.200 -0.040 0.000 2.338 324 E HA -0.110 4.241 4.350 0.001 0.000 0.197 324 E C 1.269 177.861 176.600 -0.014 0.000 1.007 324 E CA 0.843 57.230 56.400 -0.021 0.000 0.849 324 E CB -0.773 28.922 29.700 -0.009 0.000 0.774 324 E HN 0.273 nan 8.360 nan 0.000 0.506 325 L N 0.885 122.096 121.223 -0.021 0.000 2.857 325 L HA 0.218 4.559 4.340 0.001 0.000 0.249 325 L C 0.609 177.455 176.870 -0.040 0.000 1.172 325 L CA -0.373 54.461 54.840 -0.009 0.000 0.980 325 L CB 0.368 42.437 42.059 0.016 0.000 1.299 325 L HN 0.060 nan 8.230 nan 0.000 0.535 326 Q N 0.623 120.387 119.800 -0.060 0.000 2.443 326 Q HA 0.117 4.458 4.340 0.001 0.000 0.232 326 Q C 0.117 176.085 176.000 -0.053 0.000 1.026 326 Q CA -0.252 55.502 55.803 -0.082 0.000 0.924 326 Q CB 0.444 29.115 28.738 -0.110 0.000 1.256 326 Q HN 0.193 nan 8.270 nan 0.000 0.519 327 N N 1.056 119.725 118.700 -0.052 0.000 2.754 327 N HA -0.205 4.536 4.740 0.001 0.000 0.248 327 N C -0.500 175.006 175.510 -0.007 0.000 1.093 327 N CA 0.888 53.926 53.050 -0.021 0.000 0.699 327 N CB -0.717 37.761 38.487 -0.015 0.000 1.016 327 N HN 0.657 nan 8.380 nan 0.000 0.552 328 Q N -1.205 118.588 119.800 -0.012 0.000 2.127 328 Q HA 0.273 4.613 4.340 0.001 0.000 0.222 328 Q C 1.237 177.233 176.000 -0.007 0.000 0.794 328 Q CA 0.483 56.286 55.803 -0.001 0.000 1.010 328 Q CB 0.929 29.670 28.738 0.005 0.000 1.170 328 Q HN 0.490 nan 8.270 nan 0.000 0.479 329 G N 1.054 109.853 108.800 -0.001 0.000 2.176 329 G HA2 -0.309 3.651 3.960 0.001 0.000 0.253 329 G HA3 -0.309 3.651 3.960 0.001 0.000 0.253 329 G C 0.764 175.648 174.900 -0.028 0.000 0.979 329 G CA 0.445 45.554 45.100 0.015 0.000 0.641 329 G HN 0.318 nan 8.290 nan 0.000 0.530 330 L N 0.462 121.629 121.223 -0.094 0.000 2.017 330 L HA 0.045 4.386 4.340 0.001 0.000 0.208 330 L C 3.153 179.957 176.870 -0.110 0.000 1.073 330 L CA 1.934 56.667 54.840 -0.179 0.000 0.745 330 L CB -0.910 40.998 42.059 -0.251 0.000 0.894 330 L HN 0.342 nan 8.230 nan 0.000 0.432 331 G N -0.244 108.517 108.800 -0.066 0.000 2.446 331 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 331 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 331 G C 1.149 176.160 174.900 0.186 0.000 1.168 331 G CA 0.967 46.061 45.100 -0.009 0.000 0.771 331 G HN 0.303 nan 8.290 nan 0.000 0.551 332 D N 0.760 121.314 120.400 0.257 0.000 2.106 332 D HA -0.105 4.536 4.640 0.001 0.000 0.191 332 D C 2.717 179.041 176.300 0.039 0.000 0.997 332 D CA 0.971 55.097 54.000 0.209 0.000 0.834 332 D CB -0.231 40.752 40.800 0.305 0.000 0.956 332 D HN 0.246 nan 8.370 nan 0.000 0.448 333 R N -0.194 120.313 120.500 0.012 0.000 2.075 333 R HA -0.055 4.286 4.340 0.001 0.000 0.232 333 R C 2.251 178.515 176.300 -0.061 0.000 1.126 333 R CA 0.350 56.430 56.100 -0.033 0.000 0.963 333 R CB -0.412 29.833 30.300 -0.092 0.000 0.858 333 R HN 0.091 nan 8.270 nan 0.000 0.435 334 L N 0.495 121.663 121.223 -0.091 0.000 2.017 334 L HA -0.116 4.225 4.340 0.001 0.000 0.208 334 L C 1.954 178.797 176.870 -0.046 0.000 1.073 334 L CA 1.477 56.262 54.840 -0.092 0.000 0.745 334 L CB -0.688 41.314 42.059 -0.095 0.000 0.894 334 L HN 0.159 nan 8.230 nan 0.000 0.432 335 L N -0.643 120.532 121.223 -0.081 0.000 2.017 335 L HA -0.179 4.162 4.340 0.001 0.000 0.208 335 L C 2.481 179.236 176.870 -0.191 0.000 1.073 335 L CA 1.739 56.470 54.840 -0.181 0.000 0.745 335 L CB -0.905 40.901 42.059 -0.422 0.000 0.894 335 L HN 0.285 nan 8.230 nan 0.000 0.432 336 E N -0.704 119.406 120.200 -0.150 0.000 2.058 336 E HA -0.291 4.060 4.350 0.001 0.000 0.194 336 E C 2.171 178.746 176.600 -0.042 0.000 0.997 336 E CA 1.700 58.072 56.400 -0.048 0.000 0.801 336 E CB -0.675 29.048 29.700 0.039 0.000 0.746 336 E HN 0.544 nan 8.360 nan 0.000 0.450 337 F N 1.129 120.978 119.950 -0.168 0.000 2.095 337 F HA -0.273 4.255 4.527 0.001 0.000 0.298 337 F C 2.529 178.205 175.800 -0.208 0.000 1.104 337 F CA 1.915 59.780 58.000 -0.224 0.000 1.232 337 F CB -0.268 38.520 39.000 -0.352 0.000 0.987 337 F HN 0.019 nan 8.300 nan 0.000 0.475 338 M N -0.055 119.512 119.600 -0.055 0.000 2.080 338 M HA -0.170 4.311 4.480 0.001 0.000 0.260 338 M C 1.828 178.115 176.300 -0.021 0.000 1.068 338 M CA 1.728 57.035 55.300 0.012 0.000 1.109 338 M CB -0.879 31.774 32.600 0.087 0.000 1.342 338 M HN 0.174 nan 8.290 nan 0.000 0.405 339 L N 0.250 121.401 121.223 -0.120 0.000 2.012 339 L HA -0.208 4.133 4.340 0.001 0.000 0.210 339 L C 2.581 179.363 176.870 -0.146 0.000 1.073 339 L CA 1.814 56.559 54.840 -0.157 0.000 0.748 339 L CB -1.608 40.327 42.059 -0.206 0.000 0.891 339 L HN 0.407 nan 8.230 nan 0.000 0.431 340 Q N -1.673 118.018 119.800 -0.181 0.000 2.084 340 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 340 Q C 2.226 178.100 176.000 -0.210 0.000 0.978 340 Q CA 1.630 57.306 55.803 -0.210 0.000 0.844 340 Q CB -0.528 28.059 28.738 -0.251 0.000 0.898 340 Q HN 0.569 nan 8.270 nan 0.000 0.426 341 Y N 0.212 120.271 120.300 -0.401 0.000 2.145 341 Y HA -0.259 4.292 4.550 0.001 0.000 0.286 341 Y C 2.468 178.305 175.900 -0.104 0.000 1.145 341 Y CA 1.564 59.491 58.100 -0.287 0.000 1.148 341 Y CB -0.549 37.742 38.460 -0.281 0.000 0.981 341 Y HN 0.130 nan 8.280 nan 0.000 0.507 342 C N 0.501 119.731 119.300 -0.115 0.000 2.422 342 C HA -0.088 4.373 4.460 0.001 0.000 0.279 342 C C 2.973 177.856 174.990 -0.178 0.000 1.305 342 C CA 1.033 59.956 59.018 -0.159 0.000 1.757 342 C CB -1.903 25.819 27.740 -0.031 0.000 1.962 342 C HN 0.712 nan 8.230 nan 0.000 0.499 343 A N 0.660 123.381 122.820 -0.165 0.000 2.172 343 A HA -0.166 4.155 4.320 0.001 0.000 0.216 343 A C 2.077 179.570 177.584 -0.153 0.000 1.154 343 A CA 1.525 53.472 52.037 -0.151 0.000 0.701 343 A CB -0.488 18.412 19.000 -0.167 0.000 0.789 343 A HN 0.885 nan 8.150 nan 0.000 0.465 344 Q N -0.842 118.842 119.800 -0.194 0.000 2.217 344 Q HA 0.369 4.709 4.340 0.001 0.000 0.217 344 Q C -0.184 175.698 176.000 -0.196 0.000 0.844 344 Q CA -0.307 55.393 55.803 -0.171 0.000 0.957 344 Q CB -0.142 28.506 28.738 -0.150 0.000 1.127 344 Q HN 0.530 nan 8.270 nan 0.000 0.503 345 I N 2.647 123.064 120.570 -0.255 0.000 2.517 345 I HA 0.011 4.181 4.170 0.001 0.000 0.285 345 I C 0.426 176.466 176.117 -0.128 0.000 1.106 345 I CA -0.260 60.906 61.300 -0.223 0.000 1.402 345 I CB 1.105 38.956 38.000 -0.248 0.000 1.399 345 I HN 0.106 nan 8.210 nan 0.000 0.535 346 S N 4.942 120.584 115.700 -0.096 0.000 2.537 346 S HA 0.275 4.746 4.470 0.001 0.000 0.286 346 S C 1.158 175.725 174.600 -0.055 0.000 1.299 346 S CA 0.666 58.827 58.200 -0.065 0.000 1.067 346 S CB 0.170 63.339 63.200 -0.051 0.000 0.864 346 S HN 1.065 nan 8.310 nan 0.000 0.494 347 G N 3.042 111.814 108.800 -0.046 0.000 2.225 347 G HA2 -0.233 3.728 3.960 0.001 0.000 0.254 347 G HA3 -0.233 3.728 3.960 0.001 0.000 0.254 347 G C 0.135 175.015 174.900 -0.033 0.000 0.988 347 G CA 0.077 45.156 45.100 -0.036 0.000 0.625 347 G HN 0.990 nan 8.290 nan 0.000 0.527 348 V N 1.039 120.927 119.914 -0.043 0.000 2.488 348 V HA 0.403 4.523 4.120 0.001 0.000 0.277 348 V C 1.186 177.262 176.094 -0.029 0.000 1.046 348 V CA 0.848 63.128 62.300 -0.034 0.000 0.986 348 V CB 1.448 33.243 31.823 -0.048 0.000 0.989 348 V HN 0.482 nan 8.190 nan 0.000 0.475 349 E N 2.997 123.188 120.200 -0.014 0.000 2.372 349 E HA 0.231 4.582 4.350 0.001 0.000 0.201 349 E C 0.424 177.027 176.600 0.005 0.000 0.938 349 E CA 0.125 56.521 56.400 -0.007 0.000 0.944 349 E CB 0.869 30.567 29.700 -0.003 0.000 0.937 349 E HN 0.589 nan 8.360 nan 0.000 0.495 350 K N 0.192 120.602 120.400 0.017 0.000 2.575 350 K HA 0.411 4.731 4.320 0.001 0.000 0.279 350 K C -1.907 174.727 176.600 0.058 0.000 0.969 350 K CA -0.571 55.741 56.287 0.041 0.000 0.868 350 K CB 2.382 34.907 32.500 0.041 0.000 1.457 350 K HN -0.185 nan 8.250 nan 0.000 0.426 351 V N 2.826 122.801 119.914 0.102 0.000 2.588 351 V HA 0.570 4.691 4.120 0.001 0.000 0.304 351 V C -0.462 175.752 176.094 0.200 0.000 1.042 351 V CA -0.726 61.653 62.300 0.132 0.000 0.877 351 V CB 1.463 33.346 31.823 0.101 0.000 0.996 351 V HN 0.596 nan 8.190 nan 0.000 0.425 352 V N 1.434 121.442 119.914 0.157 0.000 3.126 352 V HA 1.105 5.226 4.120 0.001 0.000 0.314 352 V C -0.356 175.815 176.094 0.128 0.000 1.138 352 V CA -0.801 61.577 62.300 0.131 0.000 1.034 352 V CB 2.013 33.864 31.823 0.047 0.000 1.075 352 V HN 1.376 nan 8.190 nan 0.000 0.442 353 A N 1.145 123.998 122.820 0.054 0.000 2.520 353 A HA 0.804 5.125 4.320 0.001 0.000 0.298 353 A C -1.128 176.382 177.584 -0.124 0.000 1.051 353 A CA -0.541 51.503 52.037 0.013 0.000 0.690 353 A CB 2.040 21.082 19.000 0.070 0.000 1.281 353 A HN 1.536 nan 8.150 nan 0.000 0.402 354 V N 2.337 122.154 119.914 -0.163 0.000 2.304 354 V HA 0.479 4.600 4.120 0.001 0.000 0.269 354 V C 0.755 176.704 176.094 -0.243 0.000 1.036 354 V CA 0.207 62.297 62.300 -0.350 0.000 0.840 354 V CB 0.389 31.714 31.823 -0.830 0.000 1.036 354 V HN 1.059 nan 8.190 nan 0.000 0.466 355 T N 5.415 119.844 114.554 -0.208 0.000 2.923 355 T HA 0.858 5.208 4.350 0.001 0.000 0.282 355 T C -0.482 174.179 174.700 -0.064 0.000 1.137 355 T CA -0.264 61.788 62.100 -0.080 0.000 0.958 355 T CB 0.986 69.811 68.868 -0.072 0.000 1.961 355 T HN 0.649 nan 8.240 nan 0.000 0.586 356 L N -1.787 119.452 121.223 0.027 0.000 2.775 356 L HA 0.680 5.021 4.340 0.001 0.000 0.263 356 L C -1.070 175.854 176.870 0.091 0.000 1.017 356 L CA -1.397 53.461 54.840 0.031 0.000 0.891 356 L CB 0.915 42.997 42.059 0.039 0.000 1.482 356 L HN 0.543 nan 8.230 nan 0.000 0.410 357 C N 0.409 119.764 119.300 0.092 0.000 2.520 357 C HA 0.424 4.885 4.460 0.001 0.000 0.376 357 C C 1.674 176.758 174.990 0.158 0.000 1.268 357 C CA -0.166 58.951 59.018 0.165 0.000 2.414 357 C CB 1.123 29.017 27.740 0.258 0.000 2.521 357 C HN 1.002 nan 8.230 nan 0.000 0.618 358 R N 0.677 121.282 120.500 0.175 0.000 2.167 358 R HA 0.121 4.461 4.340 0.001 0.000 0.201 358 R C 0.527 176.899 176.300 0.118 0.000 1.024 358 R CA 0.709 56.888 56.100 0.132 0.000 1.053 358 R CB 0.068 30.437 30.300 0.115 0.000 0.987 358 R HN 0.708 nan 8.270 nan 0.000 0.493 359 N N 0.022 118.831 118.700 0.181 0.000 2.235 359 N HA -0.012 4.729 4.740 0.001 0.000 0.231 359 N C 0.117 175.669 175.510 0.070 0.000 1.177 359 N CA -0.113 53.035 53.050 0.162 0.000 0.874 359 N CB 0.321 38.961 38.487 0.256 0.000 1.097 359 N HN 0.172 nan 8.380 nan 0.000 0.518 360 Y N 2.677 122.872 120.300 -0.176 0.000 2.151 360 Y HA -0.081 4.470 4.550 0.001 0.000 0.284 360 Y C -0.925 174.842 175.900 -0.221 0.000 1.166 360 Y CA 1.537 59.354 58.100 -0.473 0.000 1.163 360 Y CB -0.967 37.278 38.460 -0.358 0.000 0.974 360 Y HN 0.076 nan 8.280 nan 0.000 0.511 361 P HA -0.125 nan 4.420 nan 0.000 0.221 361 P C 0.950 178.108 177.300 -0.237 0.000 1.145 361 P CA 2.028 64.976 63.100 -0.255 0.000 0.795 361 P CB -0.015 31.625 31.700 -0.101 0.000 0.775 362 D N -2.485 117.823 120.400 -0.152 0.000 2.312 362 D HA -0.091 4.550 4.640 0.001 0.000 0.211 362 D C 1.209 177.323 176.300 -0.309 0.000 0.964 362 D CA 1.162 55.072 54.000 -0.151 0.000 0.877 362 D CB -0.303 40.469 40.800 -0.045 0.000 0.924 362 D HN 0.355 nan 8.370 nan 0.000 0.515 363 Y N -0.283 119.769 120.300 -0.413 0.000 2.444 363 Y HA 0.168 4.719 4.550 0.001 0.000 0.252 363 Y C 1.171 176.792 175.900 -0.465 0.000 1.091 363 Y CA -0.307 57.574 58.100 -0.364 0.000 1.276 363 Y CB 0.508 38.760 38.460 -0.346 0.000 1.170 363 Y HN -0.263 nan 8.280 nan 0.000 0.517 364 S N 2.739 118.043 115.700 -0.659 0.000 2.558 364 S HA -0.002 4.468 4.470 0.001 0.000 0.293 364 S C -1.475 173.018 174.600 -0.179 0.000 1.292 364 S CA -0.901 56.991 58.200 -0.513 0.000 1.063 364 S CB 0.451 63.349 63.200 -0.504 0.000 0.831 364 S HN 0.197 nan 8.310 nan 0.000 0.499 365 P HA 0.148 nan 4.420 nan 0.000 0.254 365 P C 0.140 177.510 177.300 0.116 0.000 1.494 365 P CA -0.238 62.885 63.100 0.039 0.000 0.961 365 P CB -0.171 31.558 31.700 0.049 0.000 1.493 366 M N 1.929 121.599 119.600 0.117 0.000 2.261 366 M HA 0.123 4.604 4.480 0.001 0.000 0.350 366 M C -2.232 174.250 176.300 0.304 0.000 1.343 366 M CA -1.190 54.233 55.300 0.205 0.000 1.003 366 M CB 0.200 32.961 32.600 0.270 0.000 1.848 366 M HN -0.195 nan 8.290 nan 0.000 0.456 367 P HA -0.022 nan 4.420 nan 0.000 0.265 367 P C 0.283 177.691 177.300 0.180 0.000 1.193 367 P CA 0.410 63.619 63.100 0.181 0.000 0.765 367 P CB 0.457 32.228 31.700 0.117 0.000 0.823 368 M N 2.658 122.261 119.600 0.006 0.000 2.149 368 M HA -0.223 4.258 4.480 0.001 0.000 0.261 368 M C 1.922 178.226 176.300 0.008 0.000 1.064 368 M CA 2.221 57.433 55.300 -0.146 0.000 1.102 368 M CB -0.723 31.620 32.600 -0.428 0.000 1.369 368 M HN 0.432 nan 8.290 nan 0.000 0.408 369 A N 0.225 123.058 122.820 0.022 0.000 2.019 369 A HA -0.178 4.143 4.320 0.001 0.000 0.219 369 A C 1.878 179.536 177.584 0.124 0.000 1.164 369 A CA 1.770 53.839 52.037 0.053 0.000 0.644 369 A CB -0.510 18.522 19.000 0.053 0.000 0.805 369 A HN 0.577 nan 8.150 nan 0.000 0.449 370 E N -2.169 118.114 120.200 0.139 0.000 2.102 370 E HA -0.044 4.306 4.350 0.001 0.000 0.190 370 E C 1.774 178.463 176.600 0.148 0.000 0.971 370 E CA 0.729 57.224 56.400 0.159 0.000 0.821 370 E CB -0.303 29.484 29.700 0.145 0.000 0.777 370 E HN 0.758 nan 8.360 nan 0.000 0.460 371 Y N 2.377 122.705 120.300 0.047 0.000 2.151 371 Y HA -0.251 4.299 4.550 0.001 0.000 0.284 371 Y C 2.158 177.996 175.900 -0.103 0.000 1.166 371 Y CA 1.844 59.936 58.100 -0.014 0.000 1.163 371 Y CB -0.145 38.368 38.460 0.088 0.000 0.974 371 Y HN 0.078 nan 8.280 nan 0.000 0.511 372 I N -2.619 117.813 120.570 -0.230 0.000 2.916 372 I HA -0.213 3.957 4.170 0.001 0.000 0.267 372 I C 1.148 176.934 176.117 -0.552 0.000 1.263 372 I CA 1.484 62.523 61.300 -0.435 0.000 1.471 372 I CB -0.523 37.259 38.000 -0.363 0.000 1.089 372 I HN 0.261 nan 8.210 nan 0.000 0.468 373 H N 0.485 119.451 119.070 -0.172 0.000 2.652 373 H HA 0.261 4.817 4.556 0.001 0.000 0.274 373 H C 0.357 175.601 175.328 -0.141 0.000 1.021 373 H CA -0.221 55.748 56.048 -0.132 0.000 1.187 373 H CB 0.203 29.919 29.762 -0.077 0.000 1.505 373 H HN 0.421 nan 8.280 nan 0.000 0.530 374 Q N 2.055 121.773 119.800 -0.138 0.000 2.364 374 Q HA 0.160 4.500 4.340 0.001 0.000 0.267 374 Q C -0.559 175.366 176.000 -0.125 0.000 0.999 374 Q CA 0.350 56.081 55.803 -0.119 0.000 0.886 374 Q CB 0.655 29.284 28.738 -0.181 0.000 1.243 374 Q HN 0.152 nan 8.270 nan 0.000 0.415 375 K N 2.570 122.943 120.400 -0.044 0.000 2.340 375 K HA 0.466 4.787 4.320 0.001 0.000 0.244 375 K C -0.573 176.031 176.600 0.007 0.000 0.973 375 K CA -1.056 55.214 56.287 -0.028 0.000 0.828 375 K CB 1.294 33.785 32.500 -0.015 0.000 1.226 375 K HN 0.601 nan 8.250 nan 0.000 0.437 376 N N 1.059 119.765 118.700 0.008 0.000 2.418 376 N HA 0.057 4.797 4.740 0.001 0.000 0.283 376 N C 0.444 175.965 175.510 0.019 0.000 1.267 376 N CA -0.176 52.890 53.050 0.026 0.000 0.975 376 N CB 0.586 39.090 38.487 0.027 0.000 1.167 376 N HN 0.564 nan 8.380 nan 0.000 0.581 377 E N -0.255 119.958 120.200 0.021 0.000 2.516 377 E HA -0.008 4.343 4.350 0.001 0.000 0.199 377 E C 0.642 177.247 176.600 0.008 0.000 1.069 377 E CA 0.286 56.695 56.400 0.015 0.000 0.876 377 E CB 0.133 29.843 29.700 0.016 0.000 0.843 377 E HN 0.318 nan 8.360 nan 0.000 0.530 378 S N -1.150 114.553 115.700 0.006 0.000 2.501 378 S HA 0.069 4.540 4.470 0.001 0.000 0.220 378 S C 1.317 175.913 174.600 -0.006 0.000 0.997 378 S CA 0.702 58.902 58.200 -0.001 0.000 0.919 378 S CB 0.451 63.650 63.200 -0.001 0.000 0.778 378 S HN 0.533 nan 8.310 nan 0.000 0.523 379 G N 0.483 109.280 108.800 -0.005 0.000 2.157 379 G HA2 -0.170 3.791 3.960 0.001 0.000 0.239 379 G HA3 -0.170 3.791 3.960 0.001 0.000 0.239 379 G C -0.245 174.646 174.900 -0.015 0.000 0.982 379 G CA -0.193 44.902 45.100 -0.010 0.000 0.650 379 G HN 0.320 nan 8.290 nan 0.000 0.527 380 L N 0.910 122.125 121.223 -0.013 0.000 2.375 380 L HA 0.608 4.949 4.340 0.001 0.000 0.271 380 L C 1.244 178.097 176.870 -0.028 0.000 1.107 380 L CA -0.816 54.013 54.840 -0.018 0.000 0.806 380 L CB 1.084 43.138 42.059 -0.008 0.000 1.146 380 L HN 0.172 nan 8.230 nan 0.000 0.447 381 L N 2.566 123.763 121.223 -0.044 0.000 2.456 381 L HA 0.040 4.381 4.340 0.001 0.000 0.272 381 L C 1.476 178.291 176.870 -0.091 0.000 1.189 381 L CA -0.245 54.541 54.840 -0.091 0.000 0.846 381 L CB 0.642 42.633 42.059 -0.113 0.000 1.111 381 L HN 0.638 nan 8.230 nan 0.000 0.475 382 V N -0.940 118.883 119.914 -0.151 0.000 2.515 382 V HA -0.153 3.967 4.120 0.001 0.000 0.250 382 V C 0.794 176.844 176.094 -0.073 0.000 1.058 382 V CA 1.078 63.321 62.300 -0.095 0.000 1.064 382 V CB -0.507 31.256 31.823 -0.101 0.000 0.675 382 V HN 0.862 nan 8.190 nan 0.000 0.461 383 D N 1.960 122.247 120.400 -0.189 0.000 2.348 383 D HA 0.222 4.863 4.640 0.001 0.000 0.253 383 D C -1.144 175.179 176.300 0.039 0.000 1.161 383 D CA -1.635 52.347 54.000 -0.031 0.000 0.876 383 D CB 1.572 42.330 40.800 -0.071 0.000 1.160 383 D HN 0.190 nan 8.370 nan 0.000 0.459 384 P HA -0.152 nan 4.420 nan 0.000 0.219 384 P C 1.388 178.768 177.300 0.134 0.000 1.150 384 P CA 0.331 63.488 63.100 0.096 0.000 0.814 384 P CB 0.265 32.014 31.700 0.080 0.000 0.787 385 L N -0.391 120.921 121.223 0.148 0.000 2.072 385 L HA -0.023 4.317 4.340 0.001 0.000 0.205 385 L C 2.484 179.540 176.870 0.310 0.000 1.079 385 L CA 1.486 56.458 54.840 0.220 0.000 0.752 385 L CB -1.550 40.641 42.059 0.221 0.000 0.906 385 L HN -0.181 nan 8.230 nan 0.000 0.436 386 L N -0.822 120.516 121.223 0.191 0.000 2.083 386 L HA -0.202 4.139 4.340 0.001 0.000 0.209 386 L C 2.711 179.671 176.870 0.150 0.000 1.083 386 L CA 1.410 56.337 54.840 0.146 0.000 0.752 386 L CB -0.667 41.380 42.059 -0.021 0.000 0.899 386 L HN 0.307 nan 8.230 nan 0.000 0.433 387 R N 0.165 120.733 120.500 0.114 0.000 2.091 387 R HA -0.240 4.100 4.340 0.001 0.000 0.238 387 R C 2.414 178.803 176.300 0.148 0.000 1.136 387 R CA 1.707 57.863 56.100 0.092 0.000 0.959 387 R CB -0.404 29.939 30.300 0.071 0.000 0.856 387 R HN 0.217 nan 8.270 nan 0.000 0.437 388 F N 1.183 121.172 119.950 0.065 0.000 2.091 388 F HA -0.297 4.231 4.527 0.001 0.000 0.299 388 F C 2.160 178.030 175.800 0.118 0.000 1.103 388 F CA 1.951 59.988 58.000 0.063 0.000 1.228 388 F CB -0.427 38.558 39.000 -0.026 0.000 0.984 388 F HN 0.141 nan 8.300 nan 0.000 0.477 389 H N -0.168 118.964 119.070 0.104 0.000 2.326 389 H HA -0.170 4.386 4.556 0.001 0.000 0.301 389 H C 2.305 177.620 175.328 -0.023 0.000 1.081 389 H CA 1.736 57.805 56.048 0.036 0.000 1.334 389 H CB -0.778 29.039 29.762 0.092 0.000 1.385 389 H HN 0.467 nan 8.280 nan 0.000 0.504 390 Q N 1.196 121.040 119.800 0.074 0.000 2.077 390 Q HA -0.161 4.180 4.340 0.001 0.000 0.206 390 Q C 2.401 178.373 176.000 -0.047 0.000 0.989 390 Q CA 2.318 58.113 55.803 -0.013 0.000 0.853 390 Q CB -0.235 28.493 28.738 -0.017 0.000 0.907 390 Q HN 0.616 nan 8.270 nan 0.000 0.418 391 I N -2.694 117.823 120.570 -0.088 0.000 2.756 391 I HA -0.140 4.031 4.170 0.001 0.000 0.262 391 I C 1.217 177.122 176.117 -0.353 0.000 1.225 391 I CA 1.119 62.298 61.300 -0.201 0.000 1.472 391 I CB -0.359 37.511 38.000 -0.216 0.000 1.094 391 I HN 0.147 nan 8.210 nan 0.000 0.454 392 H N 1.610 120.624 119.070 -0.092 0.000 2.517 392 H HA 0.306 4.862 4.556 0.001 0.000 0.282 392 H C 1.514 176.945 175.328 0.171 0.000 1.023 392 H CA 0.640 56.682 56.048 -0.009 0.000 1.169 392 H CB 0.718 30.407 29.762 -0.122 0.000 1.454 392 H HN 0.621 nan 8.280 nan 0.000 0.556 393 G N 0.712 109.584 108.800 0.120 0.000 2.159 393 G HA2 -0.231 3.729 3.960 0.001 0.000 0.227 393 G HA3 -0.231 3.729 3.960 0.001 0.000 0.227 393 G C 0.523 175.380 174.900 -0.071 0.000 0.986 393 G CA 0.048 45.196 45.100 0.080 0.000 0.651 393 G HN 0.631 nan 8.290 nan 0.000 0.523 394 A N -0.022 122.630 122.820 -0.280 0.000 2.445 394 A HA 0.610 4.930 4.320 0.001 0.000 0.242 394 A C 0.559 177.967 177.584 -0.294 0.000 1.075 394 A CA 0.865 52.518 52.037 -0.640 0.000 0.777 394 A CB 0.497 19.103 19.000 -0.657 0.000 1.013 394 A HN 0.678 nan 8.150 nan 0.000 0.493 395 K N 2.372 122.609 120.400 -0.272 0.000 2.235 395 K HA 0.423 4.743 4.320 0.001 0.000 0.266 395 K C -0.849 175.669 176.600 -0.137 0.000 0.980 395 K CA -0.718 55.483 56.287 -0.142 0.000 0.849 395 K CB 0.550 32.991 32.500 -0.098 0.000 1.098 395 K HN 0.534 nan 8.250 nan 0.000 0.445 396 I N 5.011 125.532 120.570 -0.083 0.000 2.436 396 I HA 0.001 4.172 4.170 0.001 0.000 0.289 396 I C 1.259 177.364 176.117 -0.020 0.000 1.083 396 I CA 0.371 61.611 61.300 -0.099 0.000 1.372 396 I CB 0.815 38.705 38.000 -0.183 0.000 1.408 396 I HN 0.802 nan 8.210 nan 0.000 0.516 397 E N 6.139 126.303 120.200 -0.059 0.000 2.057 397 E HA 0.071 4.421 4.350 0.001 0.000 0.191 397 E C 0.304 176.904 176.600 -0.001 0.000 0.959 397 E CA 0.780 57.165 56.400 -0.025 0.000 0.828 397 E CB 0.457 30.127 29.700 -0.050 0.000 0.800 397 E HN 0.702 nan 8.360 nan 0.000 0.460 398 K N -0.783 119.591 120.400 -0.044 0.000 2.711 398 K HA 0.342 4.662 4.320 0.001 0.000 0.294 398 K C -0.992 175.565 176.600 -0.072 0.000 1.037 398 K CA -0.642 55.626 56.287 -0.030 0.000 0.858 398 K CB 0.465 32.955 32.500 -0.016 0.000 1.521 398 K HN -0.131 nan 8.250 nan 0.000 0.386 399 L N 1.362 122.551 121.223 -0.058 0.000 2.439 399 L HA 0.292 4.633 4.340 0.001 0.000 0.269 399 L C -0.207 176.627 176.870 -0.060 0.000 1.179 399 L CA -0.663 54.134 54.840 -0.072 0.000 0.828 399 L CB 0.298 42.322 42.059 -0.057 0.000 1.106 399 L HN 0.422 nan 8.230 nan 0.000 0.467 400 L N 4.385 125.566 121.223 -0.070 0.000 2.387 400 L HA 0.346 4.686 4.340 0.001 0.000 0.259 400 L C -2.261 174.625 176.870 0.027 0.000 1.050 400 L CA -1.831 52.993 54.840 -0.027 0.000 0.922 400 L CB 1.132 43.143 42.059 -0.080 0.000 1.280 400 L HN 0.299 nan 8.230 nan 0.000 0.449 401 P HA 0.080 nan 4.420 nan 0.000 0.265 401 P C 0.938 178.275 177.300 0.061 0.000 1.193 401 P CA 0.587 63.705 63.100 0.031 0.000 0.765 401 P CB 0.895 32.606 31.700 0.018 0.000 0.823 402 G N 1.697 110.535 108.800 0.062 0.000 2.162 402 G HA2 -0.376 3.584 3.960 0.001 0.000 0.260 402 G HA3 -0.376 3.584 3.960 0.001 0.000 0.260 402 G C 0.809 175.753 174.900 0.073 0.000 0.976 402 G CA 0.331 45.465 45.100 0.057 0.000 0.655 402 G HN 0.526 nan 8.290 nan 0.000 0.533 403 Y N 0.802 121.089 120.300 -0.022 0.000 2.242 403 Y HA 0.135 4.686 4.550 0.001 0.000 0.291 403 Y C 1.889 177.768 175.900 -0.034 0.000 1.137 403 Y CA 1.890 59.972 58.100 -0.029 0.000 1.181 403 Y CB 0.259 38.696 38.460 -0.038 0.000 0.989 403 Y HN 0.289 nan 8.280 nan 0.000 0.527 404 R N 0.024 120.574 120.500 0.084 0.000 2.443 404 R HA 0.194 4.534 4.340 0.001 0.000 0.287 404 R C -2.315 173.997 176.300 0.019 0.000 1.425 404 R CA -1.645 54.460 56.100 0.008 0.000 1.300 404 R CB 0.857 31.182 30.300 0.041 0.000 1.129 404 R HN 0.076 nan 8.270 nan 0.000 0.577 405 P HA -0.207 nan 4.420 nan 0.000 0.218 405 P C 0.404 177.741 177.300 0.062 0.000 1.146 405 P CA 1.377 64.493 63.100 0.026 0.000 0.820 405 P CB 0.301 32.003 31.700 0.003 0.000 0.778 406 K N -1.543 118.894 120.400 0.060 0.000 2.393 406 K HA 0.007 4.327 4.320 0.001 0.000 0.193 406 K C 0.440 177.133 176.600 0.156 0.000 1.026 406 K CA 0.172 56.526 56.287 0.112 0.000 1.064 406 K CB -0.096 32.454 32.500 0.084 0.000 0.833 406 K HN 0.041 nan 8.250 nan 0.000 0.521 407 D N 1.706 122.157 120.400 0.085 0.000 2.558 407 D HA -0.047 4.593 4.640 0.001 0.000 0.221 407 D C 1.020 177.326 176.300 0.009 0.000 1.143 407 D CA -0.479 53.525 54.000 0.006 0.000 1.010 407 D CB -0.050 40.741 40.800 -0.014 0.000 1.068 407 D HN 0.274 nan 8.370 nan 0.000 0.511 408 W N 2.190 123.521 121.300 0.051 0.000 2.425 408 W HA -0.039 4.621 4.660 -0.000 0.000 0.277 408 W C 0.826 177.389 176.519 0.075 0.000 1.231 408 W CA 0.173 57.550 57.345 0.053 0.000 1.248 408 W CB -0.457 29.030 29.460 0.044 0.000 1.117 408 W HN 0.230 nan 8.180 nan 0.000 0.568 409 E N 0.833 120.563 120.200 -0.783 0.000 2.204 409 E HA -0.158 4.193 4.350 0.001 0.000 0.195 409 E C 1.259 177.804 176.600 -0.093 0.000 0.990 409 E CA 0.955 57.006 56.400 -0.581 0.000 0.821 409 E CB -0.207 29.051 29.700 -0.737 0.000 0.750 409 E HN 0.241 nan 8.360 nan 0.000 0.477 410 N N 0.701 119.349 118.700 -0.087 0.000 2.235 410 N HA 0.019 4.760 4.740 0.001 0.000 0.209 410 N C -0.573 174.913 175.510 -0.039 0.000 1.122 410 N CA 0.139 53.159 53.050 -0.050 0.000 0.845 410 N CB 0.758 39.209 38.487 -0.060 0.000 1.004 410 N HN 0.124 nan 8.380 nan 0.000 0.499 411 Q N -0.301 119.528 119.800 0.049 0.000 2.457 411 Q HA -0.262 4.079 4.340 0.001 0.000 0.283 411 Q C 0.169 176.198 176.000 0.048 0.000 1.234 411 Q CA 0.889 56.738 55.803 0.077 0.000 0.877 411 Q CB -2.383 26.389 28.738 0.057 0.000 1.250 411 Q HN 0.586 nan 8.270 nan 0.000 0.481 412 T N -6.742 107.842 114.554 0.050 0.000 6.412 412 T HA -0.310 4.040 4.350 0.001 0.000 0.279 412 T C 0.318 175.045 174.700 0.045 0.000 2.177 412 T CA 0.896 63.026 62.100 0.050 0.000 3.599 412 T CB -2.173 66.728 68.868 0.056 0.000 1.259 412 T HN 0.628 nan 8.240 nan 0.000 1.146 413 C N 3.057 122.360 119.300 0.006 0.000 2.514 413 C HA 0.719 5.179 4.460 0.001 0.000 0.392 413 C C 1.605 176.587 174.990 -0.013 0.000 1.294 413 C CA 0.315 59.327 59.018 -0.009 0.000 1.957 413 C CB -0.408 27.289 27.740 -0.071 0.000 2.541 413 C HN 0.892 nan 8.230 nan 0.000 0.569 414 G N 3.650 112.441 108.800 -0.016 0.000 2.502 414 G HA2 0.578 4.539 3.960 0.001 0.000 0.305 414 G HA3 0.578 4.539 3.960 0.001 0.000 0.305 414 G C -1.119 173.678 174.900 -0.172 0.000 1.190 414 G CA -0.268 44.750 45.100 -0.137 0.000 0.933 414 G HN 0.730 nan 8.290 nan 0.000 0.503 415 V N 0.977 120.770 119.914 -0.202 0.000 2.407 415 V HA 0.278 4.398 4.120 0.001 0.000 0.291 415 V C -0.336 175.622 176.094 -0.228 0.000 1.018 415 V CA -0.692 61.496 62.300 -0.186 0.000 0.842 415 V CB 1.242 32.975 31.823 -0.150 0.000 0.996 415 V HN 0.655 nan 8.190 nan 0.000 0.426 416 L N 7.794 128.893 121.223 -0.205 0.000 2.319 416 L HA 0.672 5.012 4.340 0.001 0.000 0.280 416 L C -0.059 176.707 176.870 -0.173 0.000 1.099 416 L CA 0.473 55.199 54.840 -0.191 0.000 0.828 416 L CB 1.296 43.269 42.059 -0.144 0.000 1.150 416 L HN 0.615 nan 8.230 nan 0.000 0.442 417 V N 2.130 121.929 119.914 -0.193 0.000 3.001 417 V HA 0.990 5.111 4.120 0.001 0.000 0.314 417 V C -0.429 175.561 176.094 -0.174 0.000 1.099 417 V CA -0.055 62.116 62.300 -0.215 0.000 0.989 417 V CB 1.770 33.404 31.823 -0.315 0.000 1.040 417 V HN 0.964 nan 8.190 nan 0.000 0.434 418 S N 1.764 117.336 115.700 -0.214 0.000 2.570 418 S HA 0.834 5.304 4.470 0.001 0.000 0.286 418 S C -1.508 172.943 174.600 -0.248 0.000 1.099 418 S CA -0.673 57.455 58.200 -0.120 0.000 0.913 418 S CB 1.657 64.827 63.200 -0.050 0.000 1.085 418 S HN 0.813 nan 8.310 nan 0.000 0.480 419 Y N 0.483 120.799 120.300 0.027 0.000 2.350 419 Y HA 0.455 5.005 4.550 0.001 0.000 0.338 419 Y C -0.236 175.691 175.900 0.045 0.000 0.961 419 Y CA -0.737 57.391 58.100 0.047 0.000 1.100 419 Y CB 1.584 40.078 38.460 0.056 0.000 1.179 419 Y HN 0.726 nan 8.280 nan 0.000 0.454 420 D N 4.586 125.104 120.400 0.196 0.000 2.313 420 D HA 0.156 4.796 4.640 0.001 0.000 0.239 420 D C 0.479 176.896 176.300 0.194 0.000 1.142 420 D CA -0.122 53.971 54.000 0.155 0.000 0.847 420 D CB 0.913 41.786 40.800 0.122 0.000 1.082 420 D HN 0.705 nan 8.370 nan 0.000 0.480 421 I N 0.520 121.141 120.570 0.085 0.000 3.976 421 I HA 0.120 4.290 4.170 0.001 0.000 0.337 421 I C 1.220 177.253 176.117 -0.139 0.000 1.359 421 I CA -0.375 60.889 61.300 -0.060 0.000 1.098 421 I CB 0.190 38.151 38.000 -0.065 0.000 1.027 421 I HN 0.181 nan 8.210 nan 0.000 0.394 422 Q N 1.622 121.421 119.800 -0.001 0.000 2.170 422 Q HA -0.180 4.160 4.340 0.001 0.000 0.203 422 Q C 1.994 177.992 176.000 -0.003 0.000 0.976 422 Q CA 1.828 57.632 55.803 0.001 0.000 0.858 422 Q CB -0.404 28.360 28.738 0.044 0.000 0.907 422 Q HN 0.787 nan 8.270 nan 0.000 0.433 423 H N 0.040 119.110 119.070 0.001 0.000 2.491 423 H HA 0.086 4.642 4.556 0.001 0.000 0.290 423 H C 0.511 175.833 175.328 -0.009 0.000 1.050 423 H CA 0.288 56.334 56.048 -0.003 0.000 1.309 423 H CB -0.011 29.752 29.762 0.001 0.000 1.392 423 H HN 0.063 nan 8.280 nan 0.000 0.554 424 R N 0.000 120.202 120.500 -0.496 0.000 2.786 424 R HA 0.000 4.341 4.340 0.001 0.000 0.208 424 R CA 0.000 55.898 56.100 -0.337 0.000 0.921 424 R CB 0.000 30.065 30.300 -0.392 0.000 0.687 424 R HN 0.000 nan 8.270 nan 0.000 0.535