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 2zfu_1_A DATA FIRST_RESID 243 DATA SEQUENCE AQRLDGARFR YLNEQLYSGP SSAAQRLFQE DPEAFLLYHR GFQSQVKKWP DATA SEQUENCE LQPVDRIARD LRQRPASLVV ADFGCGDCRL ASSIRNPVHC FDLASLDPRV DATA SEQUENCE TVCDMAQVPL EDESVDVAVF CLSLMGTNIR DFLEEANRVL KPGGLLKVAE DATA SEQUENCE VSSRFEDVRT FLRAVTKLGF KIVSKDLTNS HFFLFDFQKT GPPLVGPKAQ DATA SEQUENCE LSGLQLQPCL YK 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 243 A HA 0.000 nan 4.320 nan 0.000 0.244 243 A C 0.000 177.588 177.584 0.007 0.000 1.274 243 A CA 0.000 52.041 52.037 0.007 0.000 0.836 243 A CB 0.000 19.002 19.000 0.003 0.000 0.831 244 Q N 0.181 119.982 119.800 0.001 0.000 2.046 244 Q HA -0.098 4.240 4.340 -0.003 0.000 0.200 244 Q C 2.490 178.495 176.000 0.008 0.000 0.975 244 Q CA 2.498 58.299 55.803 -0.003 0.000 0.836 244 Q CB -0.294 28.438 28.738 -0.010 0.000 0.896 244 Q HN 0.699 nan 8.270 nan 0.000 0.428 245 R N 1.079 121.587 120.500 0.014 0.000 2.159 245 R HA -0.082 4.256 4.340 -0.003 0.000 0.237 245 R C 1.852 178.174 176.300 0.037 0.000 1.131 245 R CA 1.449 57.565 56.100 0.026 0.000 0.982 245 R CB -1.449 28.865 30.300 0.023 0.000 0.868 245 R HN 0.343 nan 8.270 nan 0.000 0.453 246 L N -0.184 121.058 121.223 0.031 0.000 2.095 246 L HA -0.082 4.257 4.340 -0.003 0.000 0.204 246 L C 2.091 178.994 176.870 0.056 0.000 1.080 246 L CA 1.994 56.856 54.840 0.038 0.000 0.759 246 L CB -0.267 41.808 42.059 0.026 0.000 0.914 246 L HN 0.400 nan 8.230 nan 0.000 0.439 247 D N -0.505 119.924 120.400 0.047 0.000 2.144 247 D HA -0.142 4.496 4.640 -0.003 0.000 0.199 247 D C 2.000 178.363 176.300 0.104 0.000 0.984 247 D CA 1.297 55.332 54.000 0.059 0.000 0.834 247 D CB 0.052 40.862 40.800 0.017 0.000 0.955 247 D HN 0.364 nan 8.370 nan 0.000 0.465 248 G N -0.051 108.804 108.800 0.092 0.000 2.394 248 G HA2 -0.096 3.862 3.960 -0.003 0.000 0.215 248 G HA3 -0.096 3.862 3.960 -0.003 0.000 0.215 248 G C 1.690 176.709 174.900 0.198 0.000 1.165 248 G CA 0.880 46.072 45.100 0.153 0.000 0.784 248 G HN 0.379 nan 8.290 nan 0.000 0.535 249 A N 1.054 123.955 122.820 0.135 0.000 1.883 249 A HA -0.059 4.259 4.320 -0.003 0.000 0.217 249 A C 2.417 180.097 177.584 0.160 0.000 1.186 249 A CA 1.808 53.921 52.037 0.127 0.000 0.624 249 A CB -0.468 18.580 19.000 0.081 0.000 0.822 249 A HN 0.342 nan 8.150 nan 0.000 0.444 250 R N -1.898 118.695 120.500 0.155 0.000 2.083 250 R HA -0.162 4.177 4.340 -0.003 0.000 0.237 250 R C 2.039 178.497 176.300 0.263 0.000 1.137 250 R CA 1.773 57.984 56.100 0.185 0.000 0.951 250 R CB -0.588 29.802 30.300 0.151 0.000 0.851 250 R HN 0.614 nan 8.270 nan 0.000 0.434 251 F N 1.680 121.698 119.950 0.113 0.000 2.095 251 F HA -0.181 4.344 4.527 -0.003 0.000 0.298 251 F C 2.123 178.018 175.800 0.157 0.000 1.104 251 F CA 1.545 59.608 58.000 0.105 0.000 1.232 251 F CB -0.168 38.833 39.000 0.002 0.000 0.987 251 F HN -0.177 nan 8.300 nan 0.000 0.475 252 R N -1.376 119.097 120.500 -0.044 0.000 2.096 252 R HA -0.219 4.120 4.340 -0.003 0.000 0.235 252 R C 2.210 178.480 176.300 -0.051 0.000 1.127 252 R CA 1.755 57.770 56.100 -0.142 0.000 0.968 252 R CB -0.979 29.361 30.300 0.068 0.000 0.861 252 R HN 0.482 nan 8.270 nan 0.000 0.440 253 Y N 1.325 121.604 120.300 -0.034 0.000 2.133 253 Y HA -0.181 4.368 4.550 -0.002 0.000 0.287 253 Y C 2.109 178.004 175.900 -0.009 0.000 1.134 253 Y CA 1.356 59.453 58.100 -0.005 0.000 1.133 253 Y CB -0.277 38.196 38.460 0.022 0.000 0.987 253 Y HN -0.031 nan 8.280 nan 0.000 0.502 254 L N 0.339 121.611 121.223 0.082 0.000 2.012 254 L HA -0.296 4.043 4.340 -0.003 0.000 0.210 254 L C 2.178 179.005 176.870 -0.071 0.000 1.073 254 L CA 2.269 57.127 54.840 0.031 0.000 0.748 254 L CB -0.701 41.488 42.059 0.216 0.000 0.891 254 L HN 0.378 nan 8.230 nan 0.000 0.431 255 N N 0.272 118.894 118.700 -0.129 0.000 2.018 255 N HA -0.325 4.414 4.740 -0.003 0.000 0.196 255 N C 1.788 177.317 175.510 0.032 0.000 1.043 255 N CA 2.215 55.228 53.050 -0.062 0.000 0.856 255 N CB -0.162 38.127 38.487 -0.331 0.000 1.042 255 N HN 0.321 nan 8.380 nan 0.000 0.423 256 E N -0.182 119.992 120.200 -0.044 0.000 2.097 256 E HA -0.308 4.040 4.350 -0.003 0.000 0.196 256 E C 2.004 178.553 176.600 -0.085 0.000 1.000 256 E CA 1.296 57.681 56.400 -0.025 0.000 0.804 256 E CB -0.170 29.465 29.700 -0.109 0.000 0.740 256 E HN 0.524 nan 8.360 nan 0.000 0.454 257 Q N 0.141 119.793 119.800 -0.246 0.000 2.084 257 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 257 Q C 2.237 178.139 176.000 -0.164 0.000 0.978 257 Q CA 1.461 57.115 55.803 -0.249 0.000 0.844 257 Q CB -0.066 28.468 28.738 -0.340 0.000 0.898 257 Q HN 0.363 nan 8.270 nan 0.000 0.426 258 L N -0.656 120.457 121.223 -0.183 0.000 2.131 258 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 258 L C 1.838 178.548 176.870 -0.267 0.000 1.092 258 L CA 1.100 55.782 54.840 -0.265 0.000 0.759 258 L CB -0.344 41.498 42.059 -0.361 0.000 0.903 258 L HN 0.334 nan 8.230 nan 0.000 0.435 259 Y N -1.190 119.074 120.300 -0.060 0.000 2.457 259 Y HA -0.087 4.462 4.550 -0.001 0.000 0.292 259 Y C 2.652 178.524 175.900 -0.048 0.000 1.125 259 Y CA 0.695 58.770 58.100 -0.041 0.000 1.254 259 Y CB -0.011 38.420 38.460 -0.048 0.000 1.012 259 Y HN 0.073 nan 8.280 nan 0.000 0.555 260 S N -0.768 114.962 115.700 0.050 0.000 2.527 260 S HA 0.138 4.606 4.470 -0.003 0.000 0.222 260 S C 1.024 175.617 174.600 -0.011 0.000 0.985 260 S CA 0.546 58.750 58.200 0.008 0.000 0.921 260 S CB -0.157 63.023 63.200 -0.033 0.000 0.772 260 S HN 0.433 nan 8.310 nan 0.000 0.529 261 G N 1.674 110.460 108.800 -0.023 0.000 2.816 261 G HA2 0.612 4.571 3.960 -0.003 0.000 0.288 261 G HA3 0.612 4.571 3.960 -0.003 0.000 0.288 261 G C -3.228 171.664 174.900 -0.012 0.000 1.334 261 G CA -1.681 43.402 45.100 -0.029 0.000 0.978 261 G HN -0.055 nan 8.290 nan 0.000 0.493 262 P HA 0.140 nan 4.420 nan 0.000 0.276 262 P C 1.117 178.439 177.300 0.036 0.000 1.261 262 P CA -0.053 63.051 63.100 0.006 0.000 0.800 262 P CB 1.477 33.170 31.700 -0.013 0.000 1.066 263 S N -0.156 115.612 115.700 0.114 0.000 2.419 263 S HA -0.175 4.294 4.470 -0.003 0.000 0.233 263 S C 1.953 176.592 174.600 0.065 0.000 1.016 263 S CA 1.599 59.894 58.200 0.157 0.000 0.974 263 S CB -1.695 61.721 63.200 0.359 0.000 0.786 263 S HN 0.630 nan 8.310 nan 0.000 0.492 264 S N 3.036 118.762 115.700 0.042 0.000 2.383 264 S HA -0.014 4.454 4.470 -0.003 0.000 0.229 264 S C 2.101 176.688 174.600 -0.022 0.000 1.030 264 S CA 0.920 59.127 58.200 0.012 0.000 1.002 264 S CB -1.061 62.142 63.200 0.006 0.000 0.829 264 S HN 0.802 nan 8.310 nan 0.000 0.467 265 A N 2.370 125.167 122.820 -0.038 0.000 1.877 265 A HA 0.258 4.576 4.320 -0.003 0.000 0.216 265 A C 2.601 180.100 177.584 -0.141 0.000 1.186 265 A CA 1.969 53.961 52.037 -0.075 0.000 0.620 265 A CB -1.581 17.375 19.000 -0.072 0.000 0.822 265 A HN 0.915 nan 8.150 nan 0.000 0.443 266 A N -0.811 121.910 122.820 -0.164 0.000 1.902 266 A HA -0.225 4.094 4.320 -0.003 0.000 0.217 266 A C 2.228 179.636 177.584 -0.294 0.000 1.181 266 A CA 1.908 53.752 52.037 -0.323 0.000 0.623 266 A CB -0.654 18.214 19.000 -0.220 0.000 0.818 266 A HN 0.686 nan 8.150 nan 0.000 0.443 267 Q N -0.502 119.248 119.800 -0.084 0.000 2.030 267 Q HA -0.221 4.117 4.340 -0.003 0.000 0.204 267 Q C 2.347 178.335 176.000 -0.019 0.000 0.986 267 Q CA 1.719 57.521 55.803 -0.001 0.000 0.843 267 Q CB -0.177 28.573 28.738 0.021 0.000 0.904 267 Q HN 0.642 nan 8.270 nan 0.000 0.420 268 R N 0.232 120.705 120.500 -0.045 0.000 2.094 268 R HA -0.181 4.157 4.340 -0.003 0.000 0.239 268 R C 2.552 178.825 176.300 -0.046 0.000 1.137 268 R CA 1.667 57.745 56.100 -0.035 0.000 0.943 268 R CB -0.669 29.608 30.300 -0.038 0.000 0.850 268 R HN 0.413 nan 8.270 nan 0.000 0.433 269 L N 0.121 121.266 121.223 -0.129 0.000 1.990 269 L HA -0.233 4.105 4.340 -0.003 0.000 0.213 269 L C 2.038 178.885 176.870 -0.040 0.000 1.072 269 L CA 1.680 56.427 54.840 -0.155 0.000 0.755 269 L CB -0.255 41.591 42.059 -0.355 0.000 0.889 269 L HN 0.093 nan 8.230 nan 0.000 0.432 270 F N 0.136 120.099 119.950 0.023 0.000 2.234 270 F HA -0.159 4.366 4.527 -0.004 0.000 0.299 270 F C 2.673 178.456 175.800 -0.028 0.000 1.087 270 F CA 0.918 58.928 58.000 0.016 0.000 1.340 270 F CB -0.882 38.099 39.000 -0.031 0.000 1.031 270 F HN 0.216 nan 8.300 nan 0.000 0.500 271 Q N 0.039 119.916 119.800 0.128 0.000 2.050 271 Q HA -0.190 4.148 4.340 -0.003 0.000 0.202 271 Q C 1.998 178.032 176.000 0.057 0.000 0.980 271 Q CA 1.797 57.635 55.803 0.058 0.000 0.840 271 Q CB -0.232 28.523 28.738 0.028 0.000 0.898 271 Q HN 0.495 nan 8.270 nan 0.000 0.424 272 E N -0.031 120.204 120.200 0.057 0.000 2.230 272 E HA -0.079 4.270 4.350 -0.003 0.000 0.192 272 E C 0.115 176.758 176.600 0.072 0.000 0.987 272 E CA 0.496 56.925 56.400 0.050 0.000 0.841 272 E CB 0.361 30.081 29.700 0.033 0.000 0.783 272 E HN 0.069 nan 8.360 nan 0.000 0.481 273 D N -0.240 120.228 120.400 0.113 0.000 2.513 273 D HA 0.084 4.722 4.640 -0.003 0.000 0.295 273 D C -1.960 174.474 176.300 0.222 0.000 1.202 273 D CA -2.192 51.895 54.000 0.145 0.000 0.849 273 D CB 0.854 41.738 40.800 0.141 0.000 1.116 273 D HN -0.149 nan 8.370 nan 0.000 0.502 274 P HA -0.120 nan 4.420 nan 0.000 0.220 274 P C 1.017 178.447 177.300 0.216 0.000 1.148 274 P CA 0.765 63.972 63.100 0.179 0.000 0.803 274 P CB 0.600 32.353 31.700 0.088 0.000 0.782 275 E N 0.136 120.442 120.200 0.177 0.000 2.204 275 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 275 E C 2.179 178.909 176.600 0.217 0.000 0.990 275 E CA 1.044 57.542 56.400 0.164 0.000 0.821 275 E CB -0.427 29.344 29.700 0.119 0.000 0.750 275 E HN 0.218 nan 8.360 nan 0.000 0.477 276 A N 0.727 123.724 122.820 0.294 0.000 1.972 276 A HA -0.185 4.134 4.320 -0.003 0.000 0.219 276 A C 1.890 179.761 177.584 0.479 0.000 1.169 276 A CA 0.903 53.179 52.037 0.398 0.000 0.635 276 A CB -0.561 18.709 19.000 0.450 0.000 0.810 276 A HN 0.301 nan 8.150 nan 0.000 0.446 277 F N 0.413 120.456 119.950 0.156 0.000 2.146 277 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 277 F C 1.910 177.735 175.800 0.040 0.000 1.096 277 F CA 1.388 59.225 58.000 -0.272 0.000 1.275 277 F CB -0.286 38.426 39.000 -0.481 0.000 1.008 277 F HN 0.136 nan 8.300 nan 0.000 0.480 278 L N -0.522 120.788 121.223 0.145 0.000 2.042 278 L HA -0.233 4.106 4.340 -0.003 0.000 0.210 278 L C 2.457 179.350 176.870 0.038 0.000 1.076 278 L CA 1.185 56.063 54.840 0.064 0.000 0.749 278 L CB -0.916 41.195 42.059 0.087 0.000 0.893 278 L HN 0.267 nan 8.230 nan 0.000 0.432 279 L N -0.856 120.431 121.223 0.107 0.000 2.012 279 L HA -0.297 4.041 4.340 -0.003 0.000 0.210 279 L C 2.529 179.460 176.870 0.102 0.000 1.073 279 L CA 1.884 56.794 54.840 0.118 0.000 0.748 279 L CB -0.818 41.366 42.059 0.208 0.000 0.891 279 L HN 0.196 nan 8.230 nan 0.000 0.431 280 Y N -0.353 119.985 120.300 0.064 0.000 2.128 280 Y HA -0.312 4.240 4.550 0.002 0.000 0.284 280 Y C 2.700 178.467 175.900 -0.221 0.000 1.154 280 Y CA 2.388 60.528 58.100 0.067 0.000 1.149 280 Y CB -0.477 37.927 38.460 -0.094 0.000 0.976 280 Y HN 0.383 nan 8.280 nan 0.000 0.505 281 H N -0.124 118.773 119.070 -0.287 0.000 2.428 281 H HA -0.006 4.548 4.556 -0.004 0.000 0.296 281 H C 2.369 177.505 175.328 -0.320 0.000 1.062 281 H CA 1.347 57.195 56.048 -0.333 0.000 1.350 281 H CB 0.034 29.590 29.762 -0.344 0.000 1.403 281 H HN 0.400 nan 8.280 nan 0.000 0.533 282 R N -0.056 120.319 120.500 -0.209 0.000 2.091 282 R HA -0.101 4.237 4.340 -0.003 0.000 0.238 282 R C 2.558 178.560 176.300 -0.497 0.000 1.136 282 R CA 1.139 57.082 56.100 -0.262 0.000 0.959 282 R CB -0.426 29.769 30.300 -0.176 0.000 0.856 282 R HN 0.279 nan 8.270 nan 0.000 0.437 283 G N 0.434 108.743 108.800 -0.818 0.000 2.404 283 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.215 283 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.215 283 G C 1.240 175.167 174.900 -1.621 0.000 1.174 283 G CA 0.314 44.394 45.100 -1.701 0.000 0.780 283 G HN 0.280 nan 8.290 nan 0.000 0.537 284 F N 1.377 120.474 119.950 -1.421 0.000 2.095 284 F HA -0.103 4.424 4.527 0.001 0.000 0.298 284 F C 2.855 178.253 175.800 -0.669 0.000 1.104 284 F CA 1.890 59.328 58.000 -0.936 0.000 1.232 284 F CB -0.079 38.426 39.000 -0.824 0.000 0.987 284 F HN 0.068 nan 8.300 nan 0.000 0.475 285 Q N 0.397 119.852 119.800 -0.576 0.000 2.124 285 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 285 Q C 2.635 178.302 176.000 -0.554 0.000 0.977 285 Q CA 1.811 57.298 55.803 -0.527 0.000 0.850 285 Q CB -1.135 27.443 28.738 -0.267 0.000 0.901 285 Q HN 0.610 nan 8.270 nan 0.000 0.429 286 S N 0.251 115.632 115.700 -0.531 0.000 2.400 286 S HA -0.176 4.293 4.470 -0.003 0.000 0.232 286 S C 1.776 176.102 174.600 -0.457 0.000 1.025 286 S CA 0.911 58.852 58.200 -0.433 0.000 0.993 286 S CB 0.015 62.979 63.200 -0.392 0.000 0.808 286 S HN 0.217 nan 8.310 nan 0.000 0.478 287 Q N 1.082 120.493 119.800 -0.648 0.000 2.033 287 Q HA 0.055 4.393 4.340 -0.003 0.000 0.196 287 Q C 2.767 178.265 176.000 -0.836 0.000 0.970 287 Q CA 1.750 57.199 55.803 -0.589 0.000 0.828 287 Q CB -1.061 27.227 28.738 -0.751 0.000 0.895 287 Q HN 0.713 nan 8.270 nan 0.000 0.440 288 V N 0.339 119.493 119.914 -1.267 0.000 2.809 288 V HA -0.164 3.954 4.120 -0.003 0.000 0.256 288 V C 2.273 177.882 176.094 -0.809 0.000 1.080 288 V CA 1.803 63.145 62.300 -1.597 0.000 1.102 288 V CB -1.015 29.889 31.823 -1.532 0.000 0.705 288 V HN 0.347 nan 8.190 nan 0.000 0.475 289 K N 3.195 123.270 120.400 -0.542 0.000 2.152 289 K HA -0.234 4.084 4.320 -0.003 0.000 0.206 289 K C 1.865 178.365 176.600 -0.166 0.000 1.048 289 K CA 2.174 58.288 56.287 -0.288 0.000 0.933 289 K CB -0.535 31.822 32.500 -0.238 0.000 0.721 289 K HN 0.709 nan 8.250 nan 0.000 0.447 290 K N -0.693 119.619 120.400 -0.147 0.000 2.476 290 K HA 0.065 4.384 4.320 -0.003 0.000 0.196 290 K C -0.713 176.001 176.600 0.191 0.000 1.025 290 K CA -0.468 55.836 56.287 0.028 0.000 1.138 290 K CB 0.068 32.599 32.500 0.052 0.000 0.860 290 K HN 0.039 nan 8.250 nan 0.000 0.515 291 W N 2.107 123.278 121.300 -0.216 0.000 2.390 291 W HA 0.312 4.970 4.660 -0.004 0.000 0.312 291 W C -1.837 174.657 176.519 -0.042 0.000 1.123 291 W CA -2.773 54.433 57.345 -0.232 0.000 1.202 291 W CB 0.845 30.129 29.460 -0.294 0.000 1.251 291 W HN -0.075 nan 8.180 nan 0.000 0.511 292 P HA -0.141 nan 4.420 nan 0.000 0.216 292 P C -0.128 177.279 177.300 0.179 0.000 1.150 292 P CA 1.328 64.526 63.100 0.164 0.000 0.843 292 P CB 0.374 32.155 31.700 0.134 0.000 0.787 293 L N -0.939 120.444 121.223 0.266 0.000 2.476 293 L HA 0.309 4.647 4.340 -0.003 0.000 0.269 293 L C -0.836 176.317 176.870 0.471 0.000 0.965 293 L CA -0.808 54.208 54.840 0.292 0.000 0.845 293 L CB 1.652 43.867 42.059 0.260 0.000 1.259 293 L HN -0.201 nan 8.230 nan 0.000 0.403 294 Q N 6.177 126.169 119.800 0.320 0.000 2.373 294 Q HA 0.254 4.592 4.340 -0.003 0.000 0.255 294 Q C -1.589 174.500 176.000 0.149 0.000 0.980 294 Q CA -1.425 54.542 55.803 0.273 0.000 0.882 294 Q CB 1.009 29.780 28.738 0.055 0.000 1.249 294 Q HN 0.481 nan 8.270 nan 0.000 0.438 295 P HA -0.156 nan 4.420 nan 0.000 0.218 295 P C 1.226 178.436 177.300 -0.149 0.000 1.149 295 P CA 1.178 63.907 63.100 -0.618 0.000 0.817 295 P CB -0.032 31.033 31.700 -1.058 0.000 0.785 296 V N -0.176 119.718 119.914 -0.034 0.000 2.392 296 V HA -0.220 3.899 4.120 -0.003 0.000 0.249 296 V C 2.055 178.171 176.094 0.035 0.000 1.059 296 V CA 2.286 64.599 62.300 0.021 0.000 1.051 296 V CB -1.777 30.070 31.823 0.040 0.000 0.658 296 V HN 0.024 nan 8.190 nan 0.000 0.455 297 D N 0.276 120.705 120.400 0.048 0.000 2.123 297 D HA -0.113 4.526 4.640 -0.003 0.000 0.200 297 D C 2.290 178.641 176.300 0.085 0.000 0.976 297 D CA 1.438 55.476 54.000 0.064 0.000 0.831 297 D CB -0.289 40.555 40.800 0.072 0.000 0.974 297 D HN 0.360 nan 8.370 nan 0.000 0.469 298 R N 1.045 121.617 120.500 0.120 0.000 2.081 298 R HA -0.023 4.315 4.340 -0.003 0.000 0.235 298 R C 2.200 178.568 176.300 0.113 0.000 1.131 298 R CA 0.921 57.113 56.100 0.153 0.000 0.960 298 R CB -0.771 29.700 30.300 0.285 0.000 0.856 298 R HN 0.175 nan 8.270 nan 0.000 0.436 299 I N 0.169 120.790 120.570 0.086 0.000 2.252 299 I HA -0.211 3.958 4.170 -0.003 0.000 0.245 299 I C 2.295 178.454 176.117 0.071 0.000 1.102 299 I CA 1.284 62.634 61.300 0.082 0.000 1.385 299 I CB -0.424 37.621 38.000 0.075 0.000 1.064 299 I HN 0.309 nan 8.210 nan 0.000 0.414 300 A N 0.704 123.558 122.820 0.058 0.000 1.908 300 A HA -0.276 4.043 4.320 -0.003 0.000 0.218 300 A C 2.422 180.035 177.584 0.048 0.000 1.181 300 A CA 1.933 53.998 52.037 0.046 0.000 0.627 300 A CB -0.700 18.322 19.000 0.036 0.000 0.818 300 A HN 0.347 nan 8.150 nan 0.000 0.445 301 R N -0.372 120.161 120.500 0.056 0.000 2.083 301 R HA -0.194 4.145 4.340 -0.003 0.000 0.237 301 R C 1.616 177.949 176.300 0.054 0.000 1.137 301 R CA 2.001 58.134 56.100 0.054 0.000 0.951 301 R CB -0.415 29.923 30.300 0.063 0.000 0.851 301 R HN 0.482 nan 8.270 nan 0.000 0.434 302 D N 0.551 120.989 120.400 0.064 0.000 2.106 302 D HA -0.197 4.442 4.640 -0.003 0.000 0.191 302 D C 1.945 178.279 176.300 0.057 0.000 0.997 302 D CA 1.348 55.386 54.000 0.063 0.000 0.834 302 D CB -0.262 40.584 40.800 0.075 0.000 0.956 302 D HN 0.296 nan 8.370 nan 0.000 0.448 303 L N 0.034 121.291 121.223 0.058 0.000 2.217 303 L HA -0.026 4.313 4.340 -0.003 0.000 0.211 303 L C 2.406 179.301 176.870 0.041 0.000 1.107 303 L CA 0.655 55.526 54.840 0.053 0.000 0.783 303 L CB -0.177 41.914 42.059 0.054 0.000 0.919 303 L HN -0.067 nan 8.230 nan 0.000 0.442 304 R N -0.132 120.390 120.500 0.037 0.000 2.237 304 R HA -0.136 4.203 4.340 -0.003 0.000 0.219 304 R C 1.979 178.296 176.300 0.029 0.000 1.080 304 R CA 0.801 56.919 56.100 0.029 0.000 0.995 304 R CB -0.061 30.255 30.300 0.027 0.000 0.875 304 R HN 0.497 nan 8.270 nan 0.000 0.462 305 Q N -0.328 119.491 119.800 0.033 0.000 2.432 305 Q HA 0.040 4.378 4.340 -0.003 0.000 0.205 305 Q C 0.099 176.117 176.000 0.031 0.000 0.945 305 Q CA 0.559 56.380 55.803 0.031 0.000 0.924 305 Q CB 0.467 29.224 28.738 0.033 0.000 1.016 305 Q HN 0.179 nan 8.270 nan 0.000 0.503 306 R N 0.742 121.263 120.500 0.035 0.000 2.828 306 R HA 0.406 4.744 4.340 -0.003 0.000 0.264 306 R C -2.596 173.724 176.300 0.032 0.000 1.022 306 R CA -2.260 53.861 56.100 0.036 0.000 1.021 306 R CB 0.233 30.559 30.300 0.044 0.000 1.163 306 R HN -0.154 nan 8.270 nan 0.000 0.494 307 P HA -0.025 nan 4.420 nan 0.000 0.265 307 P C -0.159 177.156 177.300 0.027 0.000 1.193 307 P CA 0.292 63.408 63.100 0.026 0.000 0.765 307 P CB 0.653 32.369 31.700 0.027 0.000 0.823 308 A N 2.672 125.504 122.820 0.020 0.000 2.209 308 A HA -0.086 4.233 4.320 -0.003 0.000 0.212 308 A C 1.919 179.512 177.584 0.015 0.000 1.158 308 A CA 1.295 53.342 52.037 0.016 0.000 0.742 308 A CB -1.116 17.889 19.000 0.008 0.000 0.790 308 A HN 0.575 nan 8.150 nan 0.000 0.472 309 S N -0.275 115.436 115.700 0.020 0.000 2.481 309 S HA 0.108 4.577 4.470 -0.003 0.000 0.231 309 S C 0.670 175.289 174.600 0.033 0.000 0.996 309 S CA -0.122 58.091 58.200 0.022 0.000 0.942 309 S CB -0.708 62.506 63.200 0.023 0.000 0.768 309 S HN 0.431 nan 8.310 nan 0.000 0.520 310 L N 2.902 124.149 121.223 0.039 0.000 2.559 310 L HA 0.152 4.490 4.340 -0.003 0.000 0.274 310 L C -0.211 176.695 176.870 0.059 0.000 1.205 310 L CA -0.430 54.443 54.840 0.055 0.000 0.907 310 L CB 0.331 42.426 42.059 0.060 0.000 1.153 310 L HN 0.090 nan 8.230 nan 0.000 0.490 311 V N 5.317 125.279 119.914 0.081 0.000 2.461 311 V HA 0.191 4.310 4.120 -0.003 0.000 0.275 311 V C 0.333 176.506 176.094 0.132 0.000 1.047 311 V CA -0.390 61.973 62.300 0.105 0.000 0.955 311 V CB 1.578 33.489 31.823 0.147 0.000 0.988 311 V HN 0.416 nan 8.190 nan 0.000 0.471 312 V N 4.192 124.176 119.914 0.117 0.000 2.513 312 V HA 0.773 4.892 4.120 -0.003 0.000 0.299 312 V C 0.322 176.511 176.094 0.158 0.000 1.035 312 V CA -0.604 61.767 62.300 0.119 0.000 0.889 312 V CB 1.737 33.595 31.823 0.059 0.000 0.988 312 V HN 0.960 nan 8.190 nan 0.000 0.440 313 A N 2.587 125.519 122.820 0.186 0.000 2.287 313 A HA 0.640 4.958 4.320 -0.003 0.000 0.317 313 A C -0.643 176.997 177.584 0.094 0.000 1.220 313 A CA -0.416 51.708 52.037 0.145 0.000 0.835 313 A CB 0.759 19.904 19.000 0.242 0.000 1.180 313 A HN 0.772 nan 8.150 nan 0.000 0.500 314 D N 2.466 122.831 120.400 -0.058 0.000 2.443 314 D HA 0.411 5.049 4.640 -0.003 0.000 0.221 314 D C -1.229 175.043 176.300 -0.045 0.000 1.097 314 D CA -0.136 53.848 54.000 -0.027 0.000 0.865 314 D CB -0.068 40.693 40.800 -0.065 0.000 1.034 314 D HN 0.248 nan 8.370 nan 0.000 0.511 315 F N 2.340 122.204 119.950 -0.142 0.000 2.404 315 F HA 0.387 4.907 4.527 -0.012 0.000 0.359 315 F C 1.544 177.308 175.800 -0.060 0.000 1.134 315 F CA -0.099 57.800 58.000 -0.168 0.000 1.160 315 F CB 1.121 39.647 39.000 -0.790 0.000 1.186 315 F HN 0.550 nan 8.300 nan 0.000 0.526 316 G N 2.044 110.925 108.800 0.135 0.000 2.545 316 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.279 316 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.279 316 G C 0.688 175.634 174.900 0.077 0.000 1.131 316 G CA -0.136 45.027 45.100 0.105 0.000 1.100 316 G HN 1.033 nan 8.290 nan 0.000 0.525 317 C N -0.376 118.950 119.300 0.043 0.000 2.481 317 C HA 0.530 4.988 4.460 -0.003 0.000 0.275 317 C C 2.725 177.715 174.990 -0.000 0.000 1.419 317 C CA 0.606 59.626 59.018 0.003 0.000 1.773 317 C CB -1.185 26.519 27.740 -0.060 0.000 1.862 317 C HN 2.464 nan 8.230 nan 0.000 0.530 318 G N 2.753 111.568 108.800 0.025 0.000 2.660 318 G HA2 -0.412 3.547 3.960 -0.003 0.000 0.321 318 G HA3 -0.412 3.547 3.960 -0.003 0.000 0.321 318 G C 0.419 175.230 174.900 -0.149 0.000 1.246 318 G CA 1.220 46.273 45.100 -0.078 0.000 1.000 318 G HN 0.846 nan 8.290 nan 0.000 0.550 319 D N 0.405 120.704 120.400 -0.167 0.000 2.336 319 D HA 0.249 4.887 4.640 -0.003 0.000 0.228 319 D C 1.069 177.324 176.300 -0.075 0.000 1.120 319 D CA 0.609 54.532 54.000 -0.129 0.000 0.839 319 D CB -1.062 39.657 40.800 -0.135 0.000 0.932 319 D HN 1.277 nan 8.370 nan 0.000 0.509 320 C N 0.232 119.495 119.300 -0.062 0.000 4.432 320 C HA -0.176 4.283 4.460 -0.003 0.000 0.294 320 C C 1.849 176.813 174.990 -0.044 0.000 1.398 320 C CA 0.319 59.302 59.018 -0.059 0.000 1.988 320 C CB -2.991 24.701 27.740 -0.079 0.000 1.251 320 C HN 0.560 nan 8.230 nan 0.000 0.791 321 R N 0.025 120.510 120.500 -0.025 0.000 2.127 321 R HA -0.153 4.185 4.340 -0.003 0.000 0.238 321 R C 2.092 178.386 176.300 -0.011 0.000 1.134 321 R CA 1.969 58.060 56.100 -0.015 0.000 0.975 321 R CB -0.149 30.151 30.300 -0.001 0.000 0.865 321 R HN 0.619 nan 8.270 nan 0.000 0.447 322 L N 0.636 121.854 121.223 -0.008 0.000 1.994 322 L HA -0.087 4.252 4.340 -0.003 0.000 0.208 322 L C 2.284 179.142 176.870 -0.021 0.000 1.071 322 L CA 2.263 57.100 54.840 -0.004 0.000 0.745 322 L CB -0.893 41.169 42.059 0.004 0.000 0.892 322 L HN 0.201 nan 8.230 nan 0.000 0.431 323 A N -1.508 121.286 122.820 -0.043 0.000 1.940 323 A HA -0.203 4.116 4.320 -0.003 0.000 0.219 323 A C 2.341 179.896 177.584 -0.048 0.000 1.176 323 A CA 2.034 54.035 52.037 -0.060 0.000 0.631 323 A CB -0.960 17.986 19.000 -0.090 0.000 0.814 323 A HN 0.556 nan 8.150 nan 0.000 0.446 324 S N -0.178 115.498 115.700 -0.040 0.000 2.474 324 S HA -0.037 4.431 4.470 -0.003 0.000 0.235 324 S C 1.822 176.408 174.600 -0.022 0.000 0.997 324 S CA 1.239 59.420 58.200 -0.033 0.000 0.949 324 S CB -0.071 63.110 63.200 -0.031 0.000 0.766 324 S HN 0.604 nan 8.310 nan 0.000 0.517 325 S N 0.690 116.381 115.700 -0.015 0.000 2.511 325 S HA 0.369 4.837 4.470 -0.003 0.000 0.214 325 S C 0.551 175.150 174.600 -0.002 0.000 0.997 325 S CA -0.330 57.867 58.200 -0.005 0.000 0.908 325 S CB 0.039 63.242 63.200 0.004 0.000 0.803 325 S HN 0.644 nan 8.310 nan 0.000 0.504 326 I N -2.292 118.273 120.570 -0.008 0.000 2.934 326 I HA 0.608 4.777 4.170 -0.003 0.000 0.306 326 I C 0.288 176.395 176.117 -0.016 0.000 1.110 326 I CA -1.073 60.224 61.300 -0.005 0.000 1.019 326 I CB 1.689 39.691 38.000 0.003 0.000 1.227 326 I HN -0.354 nan 8.210 nan 0.000 0.434 327 R N 2.030 122.523 120.500 -0.012 0.000 2.276 327 R HA 0.199 4.537 4.340 -0.003 0.000 0.196 327 R C -0.106 176.180 176.300 -0.023 0.000 0.961 327 R CA -0.007 56.082 56.100 -0.018 0.000 1.024 327 R CB -1.008 29.286 30.300 -0.011 0.000 0.940 327 R HN 0.686 nan 8.270 nan 0.000 0.480 328 N N 2.300 120.989 118.700 -0.018 0.000 2.305 328 N HA -0.005 4.733 4.740 -0.003 0.000 0.232 328 N C -2.540 172.939 175.510 -0.052 0.000 1.274 328 N CA -0.467 52.571 53.050 -0.020 0.000 0.870 328 N CB -0.242 38.242 38.487 -0.004 0.000 1.105 328 N HN -0.071 nan 8.380 nan 0.000 0.436 329 P HA 0.088 nan 4.420 nan 0.000 0.271 329 P C -1.011 176.191 177.300 -0.163 0.000 1.233 329 P CA 0.030 63.052 63.100 -0.130 0.000 0.764 329 P CB 0.512 32.148 31.700 -0.106 0.000 0.825 330 V N 4.862 124.633 119.914 -0.237 0.000 2.409 330 V HA 0.189 4.308 4.120 -0.003 0.000 0.290 330 V C 0.159 176.031 176.094 -0.370 0.000 1.017 330 V CA -0.687 61.484 62.300 -0.215 0.000 0.841 330 V CB 0.684 32.425 31.823 -0.136 0.000 1.003 330 V HN 0.569 nan 8.190 nan 0.000 0.426 331 H N 2.773 121.690 119.070 -0.255 0.000 2.767 331 H HA 0.261 4.817 4.556 0.000 0.000 0.316 331 H C -0.533 174.315 175.328 -0.800 0.000 1.059 331 H CA -0.162 55.569 56.048 -0.528 0.000 1.461 331 H CB 1.294 30.760 29.762 -0.494 0.000 1.475 331 H HN 0.581 nan 8.280 nan 0.000 0.531 332 C N 6.246 125.085 119.300 -0.769 0.000 2.271 332 C HA 0.377 4.835 4.460 -0.003 0.000 0.323 332 C C -0.030 174.542 174.990 -0.697 0.000 1.245 332 C CA -0.735 57.934 59.018 -0.582 0.000 1.548 332 C CB -1.444 26.110 27.740 -0.311 0.000 2.214 332 C HN 0.613 nan 8.230 nan 0.000 0.477 333 F N 2.669 122.520 119.950 -0.165 0.000 2.482 333 F HA 0.585 5.120 4.527 0.013 0.000 0.331 333 F C 0.323 176.059 175.800 -0.107 0.000 1.115 333 F CA -0.169 57.728 58.000 -0.173 0.000 0.955 333 F CB 1.214 40.025 39.000 -0.315 0.000 1.136 333 F HN 0.489 nan 8.300 nan 0.000 0.452 334 D N 1.828 122.292 120.400 0.106 0.000 2.639 334 D HA 0.283 4.922 4.640 -0.003 0.000 0.271 334 D C 0.248 176.547 176.300 -0.002 0.000 1.254 334 D CA -0.462 53.576 54.000 0.063 0.000 0.810 334 D CB 2.177 43.022 40.800 0.076 0.000 1.351 334 D HN 0.446 nan 8.370 nan 0.000 0.427 335 L N 0.378 121.591 121.223 -0.017 0.000 2.376 335 L HA 0.231 4.569 4.340 -0.003 0.000 0.219 335 L C 1.019 177.721 176.870 -0.281 0.000 1.133 335 L CA 0.805 55.613 54.840 -0.052 0.000 0.816 335 L CB -0.228 41.913 42.059 0.137 0.000 0.933 335 L HN 0.358 nan 8.230 nan 0.000 0.449 336 A N -1.496 120.954 122.820 -0.615 0.000 2.599 336 A HA 0.594 4.913 4.320 -0.003 0.000 0.290 336 A C -1.097 176.105 177.584 -0.636 0.000 1.101 336 A CA -0.402 51.124 52.037 -0.852 0.000 0.674 336 A CB 1.443 19.468 19.000 -1.625 0.000 1.277 336 A HN -0.174 nan 8.150 nan 0.000 0.419 337 S N -0.324 115.158 115.700 -0.364 0.000 2.498 337 S HA 0.609 5.077 4.470 -0.003 0.000 0.317 337 S C -0.275 174.322 174.600 -0.007 0.000 1.090 337 S CA -0.541 57.585 58.200 -0.124 0.000 1.089 337 S CB 0.285 63.426 63.200 -0.098 0.000 0.997 337 S HN 0.631 nan 8.310 nan 0.000 0.470 338 L N 3.606 124.850 121.223 0.035 0.000 2.808 338 L HA 0.535 4.874 4.340 -0.003 0.000 0.246 338 L C 0.270 177.116 176.870 -0.040 0.000 1.153 338 L CA 0.008 54.849 54.840 0.002 0.000 0.956 338 L CB 0.305 42.322 42.059 -0.069 0.000 1.270 338 L HN 0.617 nan 8.230 nan 0.000 0.528 339 D N -0.326 120.046 120.400 -0.046 0.000 2.836 339 D HA 0.146 4.785 4.640 -0.003 0.000 0.215 339 D C -2.328 173.937 176.300 -0.058 0.000 1.255 339 D CA -1.047 52.919 54.000 -0.055 0.000 0.822 339 D CB 2.844 43.603 40.800 -0.067 0.000 1.656 339 D HN -0.293 nan 8.370 nan 0.000 0.511 340 P HA -0.009 nan 4.420 nan 0.000 0.230 340 P C 0.914 178.175 177.300 -0.066 0.000 1.158 340 P CA 0.475 63.542 63.100 -0.053 0.000 0.769 340 P CB 0.375 32.047 31.700 -0.046 0.000 0.807 341 R N -0.435 120.016 120.500 -0.081 0.000 2.275 341 R HA 0.101 4.440 4.340 -0.003 0.000 0.199 341 R C 0.523 176.746 176.300 -0.129 0.000 0.989 341 R CA 0.017 56.052 56.100 -0.108 0.000 1.016 341 R CB -0.233 29.993 30.300 -0.123 0.000 0.918 341 R HN 0.056 nan 8.270 nan 0.000 0.473 342 V N 2.270 122.119 119.914 -0.108 0.000 2.485 342 V HA -0.015 4.103 4.120 -0.003 0.000 0.287 342 V C 0.375 176.420 176.094 -0.082 0.000 1.022 342 V CA 0.544 62.778 62.300 -0.110 0.000 1.067 342 V CB 1.194 32.968 31.823 -0.082 0.000 0.967 342 V HN 0.137 nan 8.190 nan 0.000 0.479 343 T N 5.547 120.052 114.554 -0.081 0.000 2.727 343 T HA 0.316 4.665 4.350 -0.003 0.000 0.298 343 T C -0.006 174.748 174.700 0.090 0.000 0.942 343 T CA -0.261 61.856 62.100 0.028 0.000 0.997 343 T CB 0.933 69.869 68.868 0.114 0.000 0.917 343 T HN 0.376 nan 8.240 nan 0.000 0.487 344 V N 5.048 124.982 119.914 0.034 0.000 2.455 344 V HA 0.483 4.602 4.120 -0.003 0.000 0.273 344 V C 0.625 176.736 176.094 0.028 0.000 1.045 344 V CA -0.358 61.944 62.300 0.003 0.000 0.976 344 V CB -0.380 31.414 31.823 -0.048 0.000 0.993 344 V HN 1.226 nan 8.190 nan 0.000 0.475 345 C N 2.118 121.436 119.300 0.031 0.000 3.231 345 C HA 0.449 4.907 4.460 -0.003 0.000 0.343 345 C C -0.926 174.076 174.990 0.020 0.000 1.349 345 C CA -1.167 57.861 59.018 0.016 0.000 1.209 345 C CB 1.324 29.060 27.740 -0.007 0.000 1.475 345 C HN 0.666 nan 8.230 nan 0.000 0.460 346 D N 1.543 121.958 120.400 0.025 0.000 2.348 346 D HA 0.262 4.901 4.640 -0.003 0.000 0.253 346 D C 1.258 177.590 176.300 0.055 0.000 1.161 346 D CA -0.227 53.810 54.000 0.062 0.000 0.876 346 D CB 1.229 42.085 40.800 0.093 0.000 1.160 346 D HN 0.767 nan 8.370 nan 0.000 0.459 347 M N 2.718 122.370 119.600 0.086 0.000 2.557 347 M HA 0.029 4.507 4.480 -0.003 0.000 0.259 347 M C 1.382 177.894 176.300 0.353 0.000 1.086 347 M CA 0.709 56.089 55.300 0.134 0.000 1.096 347 M CB 0.018 32.769 32.600 0.251 0.000 1.424 347 M HN 0.249 nan 8.290 nan 0.000 0.488 348 A N 0.906 123.967 122.820 0.403 0.000 2.024 348 A HA -0.078 4.241 4.320 -0.003 0.000 0.220 348 A C 1.006 178.702 177.584 0.186 0.000 1.164 348 A CA 1.174 53.437 52.037 0.377 0.000 0.643 348 A CB -0.213 18.971 19.000 0.306 0.000 0.806 348 A HN 0.776 nan 8.150 nan 0.000 0.451 349 Q N -0.048 119.810 119.800 0.096 0.000 2.786 349 Q HA 0.423 4.762 4.340 -0.003 0.000 0.240 349 Q C -1.197 174.743 176.000 -0.101 0.000 0.928 349 Q CA -0.448 55.361 55.803 0.011 0.000 0.721 349 Q CB 1.968 30.714 28.738 0.014 0.000 1.318 349 Q HN 0.350 nan 8.270 nan 0.000 0.474 350 V N -0.560 119.225 119.914 -0.214 0.000 2.612 350 V HA 0.658 4.777 4.120 -0.003 0.000 0.301 350 V C -2.287 173.631 176.094 -0.294 0.000 1.046 350 V CA -2.286 59.709 62.300 -0.507 0.000 0.946 350 V CB 1.161 32.256 31.823 -1.213 0.000 1.003 350 V HN 0.490 nan 8.190 nan 0.000 0.459 351 P HA 0.402 nan 4.420 nan 0.000 0.230 351 P C -0.824 176.453 177.300 -0.038 0.000 1.791 351 P CA 0.132 63.196 63.100 -0.061 0.000 1.020 351 P CB -0.220 31.487 31.700 0.013 0.000 1.977 352 L N 0.060 121.236 121.223 -0.078 0.000 2.371 352 L HA 0.421 4.760 4.340 -0.003 0.000 0.262 352 L C 0.720 177.569 176.870 -0.036 0.000 1.006 352 L CA -1.198 53.602 54.840 -0.067 0.000 0.818 352 L CB 2.520 44.518 42.059 -0.103 0.000 1.354 352 L HN 0.004 nan 8.230 nan 0.000 0.415 353 E N 0.422 120.609 120.200 -0.021 0.000 2.392 353 E HA 0.064 4.413 4.350 -0.003 0.000 0.256 353 E C -1.055 175.550 176.600 0.008 0.000 1.145 353 E CA -0.636 55.762 56.400 -0.003 0.000 0.929 353 E CB 0.545 30.248 29.700 0.005 0.000 0.998 353 E HN 0.363 nan 8.360 nan 0.000 0.442 354 D N 1.977 122.386 120.400 0.014 0.000 2.449 354 D HA -0.062 4.576 4.640 -0.003 0.000 0.236 354 D C -0.147 176.170 176.300 0.028 0.000 1.149 354 D CA 0.646 54.660 54.000 0.022 0.000 0.878 354 D CB 0.242 41.051 40.800 0.015 0.000 1.198 354 D HN 0.417 nan 8.370 nan 0.000 0.446 355 E N -0.216 120.007 120.200 0.039 0.000 2.269 355 E HA -0.229 4.119 4.350 -0.003 0.000 0.223 355 E C 0.198 176.826 176.600 0.047 0.000 1.244 355 E CA 0.618 57.044 56.400 0.044 0.000 0.713 355 E CB -1.302 28.416 29.700 0.030 0.000 1.178 355 E HN 0.480 nan 8.360 nan 0.000 0.370 356 S N -1.856 113.874 115.700 0.050 0.000 2.511 356 S HA 0.235 4.704 4.470 -0.003 0.000 0.214 356 S C 0.734 175.377 174.600 0.070 0.000 0.997 356 S CA 0.149 58.376 58.200 0.044 0.000 0.908 356 S CB 0.631 63.835 63.200 0.007 0.000 0.803 356 S HN 0.376 nan 8.310 nan 0.000 0.504 357 V N -1.383 118.589 119.914 0.097 0.000 2.914 357 V HA 0.600 4.719 4.120 -0.003 0.000 0.314 357 V C -0.339 175.836 176.094 0.134 0.000 1.084 357 V CA -0.792 61.587 62.300 0.133 0.000 0.963 357 V CB 1.974 33.901 31.823 0.174 0.000 1.025 357 V HN 0.009 nan 8.190 nan 0.000 0.432 358 D N 1.237 121.718 120.400 0.134 0.000 2.301 358 D HA 0.188 4.826 4.640 -0.003 0.000 0.206 358 D C 0.140 176.526 176.300 0.143 0.000 0.979 358 D CA 1.213 55.287 54.000 0.123 0.000 0.874 358 D CB 1.403 42.264 40.800 0.101 0.000 0.968 358 D HN 0.440 nan 8.370 nan 0.000 0.510 359 V N 0.994 121.003 119.914 0.158 0.000 2.612 359 V HA 0.541 4.660 4.120 -0.003 0.000 0.301 359 V C -0.649 175.565 176.094 0.200 0.000 1.059 359 V CA -1.080 61.321 62.300 0.169 0.000 0.886 359 V CB 1.836 33.742 31.823 0.138 0.000 1.007 359 V HN 0.052 nan 8.190 nan 0.000 0.426 360 A N 4.564 127.512 122.820 0.214 0.000 2.288 360 A HA 0.856 5.174 4.320 -0.003 0.000 0.320 360 A C -0.671 176.989 177.584 0.127 0.000 1.217 360 A CA -0.512 51.655 52.037 0.217 0.000 0.840 360 A CB 1.242 20.330 19.000 0.147 0.000 1.179 360 A HN 0.731 nan 8.150 nan 0.000 0.504 361 V N 2.896 122.871 119.914 0.101 0.000 2.417 361 V HA 0.421 4.540 4.120 -0.003 0.000 0.291 361 V C -1.093 174.948 176.094 -0.089 0.000 1.024 361 V CA -0.149 62.198 62.300 0.078 0.000 0.861 361 V CB 0.860 32.748 31.823 0.107 0.000 0.985 361 V HN 0.716 nan 8.190 nan 0.000 0.436 362 F N 3.627 123.697 119.950 0.200 0.000 2.311 362 F HA 0.381 4.903 4.527 -0.009 0.000 0.371 362 F C 0.304 176.215 175.800 0.185 0.000 1.083 362 F CA -0.366 57.746 58.000 0.186 0.000 1.113 362 F CB 1.211 40.297 39.000 0.143 0.000 1.349 362 F HN 0.464 nan 8.300 nan 0.000 0.470 363 C N 6.714 126.182 119.300 0.280 0.000 2.184 363 C HA 0.517 4.975 4.460 -0.003 0.000 0.328 363 C C 0.948 176.073 174.990 0.225 0.000 1.081 363 C CA -0.639 58.508 59.018 0.214 0.000 1.533 363 C CB -1.850 25.970 27.740 0.134 0.000 1.905 363 C HN 0.942 nan 8.230 nan 0.000 0.439 364 L N 4.476 125.864 121.223 0.275 0.000 4.040 364 L HA -0.204 4.134 4.340 -0.003 0.000 0.410 364 L C 1.398 178.414 176.870 0.243 0.000 1.187 364 L CA 1.077 56.099 54.840 0.304 0.000 0.956 364 L CB -2.304 39.988 42.059 0.388 0.000 2.022 364 L HN 0.835 nan 8.230 nan 0.000 0.897 365 S N -2.224 113.619 115.700 0.237 0.000 2.540 365 S HA 0.324 4.793 4.470 -0.003 0.000 0.222 365 S C 0.629 175.292 174.600 0.105 0.000 1.008 365 S CA -0.449 57.849 58.200 0.164 0.000 0.939 365 S CB 0.265 63.590 63.200 0.207 0.000 0.865 365 S HN 0.402 nan 8.310 nan 0.000 0.499 366 L N 2.349 123.670 121.223 0.164 0.000 2.437 366 L HA 0.356 4.694 4.340 -0.003 0.000 0.243 366 L C 1.247 178.251 176.870 0.223 0.000 1.346 366 L CA -0.209 54.716 54.840 0.142 0.000 1.233 366 L CB -0.428 41.705 42.059 0.124 0.000 1.436 366 L HN 0.331 nan 8.230 nan 0.000 0.416 367 M N -0.270 119.398 119.600 0.113 0.000 2.276 367 M HA 0.122 4.601 4.480 -0.003 0.000 0.262 367 M C 1.513 177.877 176.300 0.107 0.000 1.098 367 M CA 0.512 55.800 55.300 -0.019 0.000 1.167 367 M CB -0.157 32.206 32.600 -0.395 0.000 1.337 367 M HN 0.541 nan 8.290 nan 0.000 0.446 368 G N 0.516 109.455 108.800 0.232 0.000 2.667 368 G HA2 0.142 4.100 3.960 -0.003 0.000 0.250 368 G HA3 0.142 4.100 3.960 -0.003 0.000 0.250 368 G C 0.915 175.916 174.900 0.169 0.000 1.212 368 G CA 0.069 45.300 45.100 0.218 0.000 0.874 368 G HN 0.453 nan 8.290 nan 0.000 0.561 369 T N -2.369 112.222 114.554 0.062 0.000 3.035 369 T HA -0.122 4.226 4.350 -0.003 0.000 0.268 369 T C 1.188 175.838 174.700 -0.084 0.000 1.109 369 T CA 1.048 63.151 62.100 0.004 0.000 1.119 369 T CB -0.411 68.452 68.868 -0.009 0.000 0.900 369 T HN 0.667 nan 8.240 nan 0.000 0.503 370 N N 0.511 119.102 118.700 -0.182 0.000 2.994 370 N HA 0.367 5.105 4.740 -0.003 0.000 0.306 370 N C 0.823 175.879 175.510 -0.757 0.000 1.348 370 N CA -0.394 52.436 53.050 -0.366 0.000 1.109 370 N CB -0.301 37.993 38.487 -0.321 0.000 1.415 370 N HN 0.205 nan 8.380 nan 0.000 0.529 371 I N 0.282 120.570 120.570 -0.471 0.000 2.361 371 I HA -0.251 3.917 4.170 -0.003 0.000 0.251 371 I C 2.752 178.625 176.117 -0.407 0.000 1.133 371 I CA 0.857 61.909 61.300 -0.413 0.000 1.413 371 I CB -0.131 37.858 38.000 -0.018 0.000 1.073 371 I HN 0.419 nan 8.210 nan 0.000 0.424 372 R N 0.867 121.183 120.500 -0.306 0.000 2.105 372 R HA -0.225 4.113 4.340 -0.003 0.000 0.239 372 R C 1.735 177.893 176.300 -0.236 0.000 1.135 372 R CA 2.005 57.972 56.100 -0.222 0.000 0.967 372 R CB -0.218 29.985 30.300 -0.161 0.000 0.861 372 R HN 0.306 nan 8.270 nan 0.000 0.442 373 D N -0.118 120.065 120.400 -0.361 0.000 2.117 373 D HA -0.174 4.464 4.640 -0.003 0.000 0.197 373 D C 1.731 177.978 176.300 -0.088 0.000 0.987 373 D CA 1.429 55.280 54.000 -0.249 0.000 0.829 373 D CB -0.367 40.247 40.800 -0.310 0.000 0.961 373 D HN 0.327 nan 8.370 nan 0.000 0.460 374 F N 0.510 120.447 119.950 -0.022 0.000 2.102 374 F HA -0.071 4.452 4.527 -0.006 0.000 0.298 374 F C 2.457 178.214 175.800 -0.071 0.000 1.105 374 F CA 0.294 58.297 58.000 0.005 0.000 1.239 374 F CB -0.344 38.602 39.000 -0.089 0.000 0.991 374 F HN -0.098 nan 8.300 nan 0.000 0.474 375 L N -0.089 121.099 121.223 -0.059 0.000 2.156 375 L HA -0.147 4.191 4.340 -0.003 0.000 0.208 375 L C 2.288 179.200 176.870 0.071 0.000 1.095 375 L CA 1.198 55.973 54.840 -0.108 0.000 0.770 375 L CB -0.570 41.350 42.059 -0.230 0.000 0.914 375 L HN 0.193 nan 8.230 nan 0.000 0.439 376 E N -0.079 120.146 120.200 0.042 0.000 2.150 376 E HA -0.247 4.101 4.350 -0.003 0.000 0.193 376 E C 1.964 178.618 176.600 0.089 0.000 0.985 376 E CA 0.955 57.390 56.400 0.058 0.000 0.814 376 E CB 0.149 29.852 29.700 0.005 0.000 0.752 376 E HN 0.337 nan 8.360 nan 0.000 0.466 377 E N 1.058 121.329 120.200 0.118 0.000 2.106 377 E HA -0.121 4.227 4.350 -0.003 0.000 0.192 377 E C 1.825 178.535 176.600 0.182 0.000 0.984 377 E CA 1.186 57.683 56.400 0.162 0.000 0.806 377 E CB -0.136 29.710 29.700 0.242 0.000 0.750 377 E HN 0.212 nan 8.360 nan 0.000 0.458 378 A N 1.320 124.198 122.820 0.096 0.000 1.865 378 A HA -0.288 4.031 4.320 -0.003 0.000 0.217 378 A C 2.247 179.974 177.584 0.237 0.000 1.191 378 A CA 1.914 53.983 52.037 0.054 0.000 0.623 378 A CB -1.103 17.935 19.000 0.063 0.000 0.826 378 A HN 0.428 nan 8.150 nan 0.000 0.444 379 N N -0.071 118.805 118.700 0.293 0.000 2.069 379 N HA -0.229 4.510 4.740 -0.003 0.000 0.191 379 N C 2.016 177.571 175.510 0.075 0.000 1.031 379 N CA 1.859 55.008 53.050 0.165 0.000 0.852 379 N CB -0.410 38.074 38.487 -0.006 0.000 1.018 379 N HN 0.605 nan 8.380 nan 0.000 0.423 380 R N 0.577 121.126 120.500 0.082 0.000 2.080 380 R HA -0.126 4.212 4.340 -0.003 0.000 0.236 380 R C 2.252 178.597 176.300 0.074 0.000 1.137 380 R CA 2.110 58.245 56.100 0.059 0.000 0.943 380 R CB -0.289 30.047 30.300 0.060 0.000 0.846 380 R HN 0.265 nan 8.270 nan 0.000 0.431 381 V N -0.726 119.262 119.914 0.122 0.000 2.871 381 V HA 0.117 4.235 4.120 -0.003 0.000 0.256 381 V C 1.163 177.334 176.094 0.128 0.000 1.082 381 V CA 0.650 63.025 62.300 0.124 0.000 1.105 381 V CB -0.429 31.498 31.823 0.173 0.000 0.713 381 V HN 0.062 nan 8.190 nan 0.000 0.473 382 L N 1.800 123.111 121.223 0.146 0.000 2.410 382 L HA 0.258 4.597 4.340 -0.003 0.000 0.273 382 L C 0.713 177.636 176.870 0.090 0.000 1.152 382 L CA 0.024 54.951 54.840 0.144 0.000 0.855 382 L CB 0.654 42.829 42.059 0.193 0.000 1.129 382 L HN 0.227 nan 8.230 nan 0.000 0.463 383 K N 4.148 124.600 120.400 0.086 0.000 2.380 383 K HA 0.147 4.466 4.320 -0.003 0.000 0.267 383 K C -2.247 174.382 176.600 0.049 0.000 0.990 383 K CA -1.452 54.871 56.287 0.060 0.000 0.946 383 K CB 0.016 32.553 32.500 0.063 0.000 0.937 383 K HN 0.284 nan 8.250 nan 0.000 0.491 384 P HA -0.071 nan 4.420 nan 0.000 0.265 384 P C 0.501 177.822 177.300 0.035 0.000 1.193 384 P CA 0.788 63.896 63.100 0.013 0.000 0.765 384 P CB 0.495 32.198 31.700 0.005 0.000 0.823 385 G N 1.688 110.511 108.800 0.039 0.000 2.184 385 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.264 385 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.264 385 G C 0.698 175.656 174.900 0.097 0.000 0.975 385 G CA -0.013 45.126 45.100 0.064 0.000 0.642 385 G HN 0.897 nan 8.290 nan 0.000 0.536 386 G N -0.808 108.059 108.800 0.111 0.000 2.699 386 G HA2 0.527 4.485 3.960 -0.003 0.000 0.246 386 G HA3 0.527 4.485 3.960 -0.003 0.000 0.246 386 G C -0.112 174.909 174.900 0.202 0.000 1.219 386 G CA 0.195 45.383 45.100 0.147 0.000 0.866 386 G HN 1.084 nan 8.290 nan 0.000 0.572 387 L N -0.066 121.279 121.223 0.203 0.000 2.307 387 L HA 0.672 5.010 4.340 -0.003 0.000 0.284 387 L C -0.667 176.355 176.870 0.254 0.000 1.023 387 L CA -0.928 54.045 54.840 0.223 0.000 0.810 387 L CB 1.661 43.822 42.059 0.171 0.000 1.231 387 L HN 0.391 nan 8.230 nan 0.000 0.423 388 L N 5.274 126.669 121.223 0.288 0.000 2.305 388 L HA 0.543 4.881 4.340 -0.003 0.000 0.284 388 L C -0.953 176.101 176.870 0.307 0.000 1.013 388 L CA -0.101 54.883 54.840 0.240 0.000 0.819 388 L CB 0.886 42.942 42.059 -0.005 0.000 1.227 388 L HN 0.589 nan 8.230 nan 0.000 0.417 389 K N 4.801 125.374 120.400 0.289 0.000 2.274 389 K HA 0.675 4.994 4.320 -0.003 0.000 0.262 389 K C -1.408 175.431 176.600 0.397 0.000 0.961 389 K CA -0.800 55.674 56.287 0.311 0.000 0.833 389 K CB 2.337 34.972 32.500 0.225 0.000 1.102 389 K HN 0.406 nan 8.250 nan 0.000 0.436 390 V N 2.053 122.256 119.914 0.482 0.000 2.444 390 V HA 0.549 4.667 4.120 -0.003 0.000 0.294 390 V C -0.668 175.734 176.094 0.513 0.000 1.022 390 V CA -0.888 61.741 62.300 0.550 0.000 0.850 390 V CB 1.558 33.777 31.823 0.661 0.000 0.992 390 V HN 0.896 nan 8.190 nan 0.000 0.426 391 A N 4.438 127.505 122.820 0.413 0.000 2.318 391 A HA 0.944 5.262 4.320 -0.003 0.000 0.317 391 A C -0.578 177.250 177.584 0.407 0.000 1.159 391 A CA -0.508 51.744 52.037 0.359 0.000 0.799 391 A CB 1.138 20.197 19.000 0.097 0.000 1.194 391 A HN 0.687 nan 8.150 nan 0.000 0.479 392 E N 1.187 121.695 120.200 0.513 0.000 2.383 392 E HA 0.325 4.673 4.350 -0.003 0.000 0.275 392 E C -0.831 176.019 176.600 0.417 0.000 0.918 392 E CA -0.783 55.874 56.400 0.428 0.000 0.764 392 E CB 2.013 31.896 29.700 0.306 0.000 1.252 392 E HN 0.379 nan 8.360 nan 0.000 0.449 393 V N 2.327 122.393 119.914 0.254 0.000 2.720 393 V HA -0.129 3.989 4.120 -0.003 0.000 0.307 393 V C 1.952 178.012 176.094 -0.057 0.000 1.071 393 V CA 1.370 63.725 62.300 0.093 0.000 1.199 393 V CB 0.749 32.595 31.823 0.037 0.000 0.900 393 V HN 0.897 nan 8.190 nan 0.000 0.494 394 S N 3.208 118.708 115.700 -0.333 0.000 2.399 394 S HA -0.165 4.304 4.470 -0.003 0.000 0.231 394 S C 1.931 176.374 174.600 -0.262 0.000 1.022 394 S CA 1.264 59.018 58.200 -0.743 0.000 0.983 394 S CB -0.495 61.816 63.200 -1.483 0.000 0.803 394 S HN 1.053 nan 8.310 nan 0.000 0.480 395 S N 1.872 117.436 115.700 -0.227 0.000 2.474 395 S HA 0.033 4.501 4.470 -0.003 0.000 0.235 395 S C 1.808 176.298 174.600 -0.182 0.000 0.997 395 S CA 0.288 58.393 58.200 -0.159 0.000 0.949 395 S CB -0.581 62.524 63.200 -0.158 0.000 0.766 395 S HN 0.583 nan 8.310 nan 0.000 0.517 396 R N 0.041 120.372 120.500 -0.283 0.000 2.148 396 R HA 0.090 4.429 4.340 -0.003 0.000 0.227 396 R C -0.447 175.550 176.300 -0.505 0.000 1.103 396 R CA 0.682 56.500 56.100 -0.471 0.000 0.983 396 R CB -0.260 29.633 30.300 -0.678 0.000 0.874 396 R HN 0.477 nan 8.270 nan 0.000 0.451 397 F N 0.406 120.295 119.950 -0.101 0.000 2.350 397 F HA 0.197 4.723 4.527 -0.003 0.000 0.365 397 F C 1.441 177.255 175.800 0.022 0.000 1.122 397 F CA -0.316 57.673 58.000 -0.019 0.000 1.139 397 F CB 1.087 40.160 39.000 0.122 0.000 1.220 397 F HN 0.028 nan 8.300 nan 0.000 0.499 398 E N 1.227 121.509 120.200 0.135 0.000 2.299 398 E HA -0.029 4.319 4.350 -0.003 0.000 0.193 398 E C 0.118 176.801 176.600 0.139 0.000 0.998 398 E CA 0.923 57.385 56.400 0.104 0.000 0.851 398 E CB 0.125 29.852 29.700 0.044 0.000 0.795 398 E HN 0.488 nan 8.360 nan 0.000 0.492 399 D N -0.792 119.722 120.400 0.191 0.000 2.337 399 D HA 0.210 4.848 4.640 -0.003 0.000 0.238 399 D C 0.711 177.157 176.300 0.244 0.000 1.331 399 D CA -0.258 53.849 54.000 0.178 0.000 0.967 399 D CB 1.267 42.142 40.800 0.126 0.000 1.382 399 D HN -0.043 nan 8.370 nan 0.000 0.549 400 V N 3.767 123.826 119.914 0.242 0.000 2.332 400 V HA -0.236 3.883 4.120 -0.003 0.000 0.248 400 V C 2.655 178.848 176.094 0.165 0.000 1.055 400 V CA 2.276 64.704 62.300 0.214 0.000 1.038 400 V CB -0.464 31.432 31.823 0.121 0.000 0.651 400 V HN 0.528 nan 8.190 nan 0.000 0.450 401 R N 1.032 121.601 120.500 0.115 0.000 2.094 401 R HA -0.250 4.089 4.340 -0.003 0.000 0.239 401 R C 2.395 178.743 176.300 0.081 0.000 1.137 401 R CA 2.651 58.797 56.100 0.077 0.000 0.943 401 R CB -0.818 29.516 30.300 0.057 0.000 0.850 401 R HN 0.665 nan 8.270 nan 0.000 0.433 402 T N -1.873 112.746 114.554 0.108 0.000 2.904 402 T HA -0.131 4.217 4.350 -0.003 0.000 0.267 402 T C 1.738 176.501 174.700 0.106 0.000 1.059 402 T CA 0.928 63.082 62.100 0.089 0.000 1.137 402 T CB -0.506 68.415 68.868 0.088 0.000 0.879 402 T HN 0.333 nan 8.240 nan 0.000 0.467 403 F N 2.435 122.411 119.950 0.043 0.000 2.069 403 F HA 0.075 4.599 4.527 -0.005 0.000 0.298 403 F C 2.030 177.810 175.800 -0.033 0.000 1.113 403 F CA 1.102 59.123 58.000 0.034 0.000 1.214 403 F CB -0.555 38.536 39.000 0.152 0.000 0.978 403 F HN 0.063 nan 8.300 nan 0.000 0.474 404 L N -0.162 121.008 121.223 -0.088 0.000 2.079 404 L HA -0.235 4.103 4.340 -0.003 0.000 0.210 404 L C 2.633 179.441 176.870 -0.103 0.000 1.081 404 L CA 1.574 56.341 54.840 -0.123 0.000 0.752 404 L CB -0.776 41.281 42.059 -0.003 0.000 0.896 404 L HN 0.137 nan 8.230 nan 0.000 0.433 405 R N -0.053 120.410 120.500 -0.063 0.000 2.081 405 R HA -0.135 4.203 4.340 -0.003 0.000 0.235 405 R C 2.473 178.714 176.300 -0.097 0.000 1.131 405 R CA 1.427 57.498 56.100 -0.047 0.000 0.960 405 R CB -0.435 29.855 30.300 -0.016 0.000 0.856 405 R HN 0.361 nan 8.270 nan 0.000 0.436 406 A N 0.390 123.116 122.820 -0.156 0.000 1.898 406 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 406 A C 2.302 179.732 177.584 -0.257 0.000 1.181 406 A CA 1.230 53.159 52.037 -0.180 0.000 0.620 406 A CB -0.406 18.490 19.000 -0.174 0.000 0.819 406 A HN 0.120 nan 8.150 nan 0.000 0.442 407 V N -0.059 119.587 119.914 -0.446 0.000 2.343 407 V HA -0.219 3.899 4.120 -0.003 0.000 0.247 407 V C 2.706 178.666 176.094 -0.223 0.000 1.051 407 V CA 2.406 64.382 62.300 -0.540 0.000 1.036 407 V CB -1.338 29.828 31.823 -1.096 0.000 0.654 407 V HN 0.605 nan 8.190 nan 0.000 0.451 408 T N -0.360 114.123 114.554 -0.119 0.000 2.759 408 T HA -0.195 4.154 4.350 -0.003 0.000 0.269 408 T C 1.895 176.593 174.700 -0.004 0.000 1.042 408 T CA 1.097 63.210 62.100 0.021 0.000 1.140 408 T CB -0.252 68.642 68.868 0.042 0.000 0.864 408 T HN 0.333 nan 8.240 nan 0.000 0.455 409 K N 1.106 121.479 120.400 -0.044 0.000 2.360 409 K HA 0.084 4.402 4.320 -0.003 0.000 0.201 409 K C 1.562 178.133 176.600 -0.048 0.000 1.046 409 K CA 0.659 56.918 56.287 -0.046 0.000 0.945 409 K CB -0.352 32.115 32.500 -0.056 0.000 0.750 409 K HN 0.420 nan 8.250 nan 0.000 0.464 410 L N 0.198 121.406 121.223 -0.025 0.000 2.653 410 L HA 0.151 4.490 4.340 -0.003 0.000 0.232 410 L C 0.667 177.453 176.870 -0.139 0.000 1.169 410 L CA 0.050 54.884 54.840 -0.011 0.000 0.951 410 L CB -0.236 41.870 42.059 0.078 0.000 1.181 410 L HN 0.257 nan 8.230 nan 0.000 0.460 411 G N -0.215 108.479 108.800 -0.177 0.000 2.165 411 G HA2 -0.267 3.692 3.960 -0.003 0.000 0.226 411 G HA3 -0.267 3.692 3.960 -0.003 0.000 0.226 411 G C -0.237 174.340 174.900 -0.538 0.000 1.035 411 G CA -0.440 44.457 45.100 -0.339 0.000 0.744 411 G HN 0.217 nan 8.290 nan 0.000 0.501 412 F N -0.740 119.180 119.950 -0.050 0.000 2.579 412 F HA 0.809 5.332 4.527 -0.007 0.000 0.324 412 F C 0.342 176.196 175.800 0.090 0.000 1.058 412 F CA -1.234 56.772 58.000 0.011 0.000 0.944 412 F CB 2.173 41.113 39.000 -0.100 0.000 1.245 412 F HN -0.013 nan 8.300 nan 0.000 0.477 413 K N 1.572 122.205 120.400 0.387 0.000 2.345 413 K HA 0.548 4.866 4.320 -0.003 0.000 0.255 413 K C -1.258 175.550 176.600 0.346 0.000 0.934 413 K CA -0.675 55.785 56.287 0.289 0.000 0.801 413 K CB 1.473 34.072 32.500 0.165 0.000 1.137 413 K HN 0.524 nan 8.250 nan 0.000 0.424 414 I N 5.017 125.731 120.570 0.240 0.000 2.618 414 I HA -0.012 4.157 4.170 -0.003 0.000 0.284 414 I C 0.197 176.295 176.117 -0.032 0.000 1.146 414 I CA 0.617 61.879 61.300 -0.062 0.000 1.425 414 I CB 0.932 38.858 38.000 -0.125 0.000 1.383 414 I HN 0.632 nan 8.210 nan 0.000 0.562 415 V N 5.398 125.263 119.914 -0.080 0.000 2.908 415 V HA 0.273 4.391 4.120 -0.003 0.000 0.240 415 V C 0.427 176.494 176.094 -0.044 0.000 1.117 415 V CA 1.127 63.415 62.300 -0.020 0.000 1.133 415 V CB 0.039 31.876 31.823 0.024 0.000 0.857 415 V HN 0.886 nan 8.190 nan 0.000 0.478 416 S N 0.469 116.119 115.700 -0.084 0.000 2.565 416 S HA 0.648 5.116 4.470 -0.003 0.000 0.269 416 S C -1.414 173.126 174.600 -0.099 0.000 1.153 416 S CA -0.949 57.207 58.200 -0.074 0.000 0.835 416 S CB 2.364 65.537 63.200 -0.044 0.000 1.122 416 S HN 0.456 nan 8.310 nan 0.000 0.462 417 K N 0.415 120.752 120.400 -0.105 0.000 2.482 417 K HA 0.657 4.976 4.320 -0.003 0.000 0.251 417 K C -2.127 174.326 176.600 -0.244 0.000 0.936 417 K CA -0.681 55.495 56.287 -0.186 0.000 0.791 417 K CB 1.971 34.407 32.500 -0.106 0.000 1.213 417 K HN 0.473 nan 8.250 nan 0.000 0.428 418 D N 4.080 124.299 120.400 -0.302 0.000 2.453 418 D HA 0.250 4.889 4.640 -0.003 0.000 0.238 418 D C -0.109 175.991 176.300 -0.334 0.000 1.088 418 D CA -0.650 53.209 54.000 -0.236 0.000 0.854 418 D CB 1.044 41.779 40.800 -0.108 0.000 1.076 418 D HN 0.671 nan 8.370 nan 0.000 0.533 419 L N 3.006 124.001 121.223 -0.381 0.000 2.818 419 L HA 0.148 4.486 4.340 -0.003 0.000 0.243 419 L C 1.904 178.670 176.870 -0.174 0.000 1.185 419 L CA 0.005 54.580 54.840 -0.442 0.000 0.988 419 L CB 0.055 41.656 42.059 -0.764 0.000 1.292 419 L HN 0.378 nan 8.230 nan 0.000 0.519 420 T N -4.464 109.985 114.554 -0.174 0.000 3.035 420 T HA -0.029 4.319 4.350 -0.003 0.000 0.259 420 T C 1.050 175.641 174.700 -0.181 0.000 1.078 420 T CA -0.008 62.006 62.100 -0.143 0.000 1.132 420 T CB -0.062 68.736 68.868 -0.117 0.000 0.900 420 T HN 0.187 nan 8.240 nan 0.000 0.480 421 N N 2.271 120.785 118.700 -0.309 0.000 2.470 421 N HA 0.054 4.792 4.740 -0.003 0.000 0.268 421 N C 1.392 176.655 175.510 -0.412 0.000 1.136 421 N CA 0.552 53.323 53.050 -0.464 0.000 0.961 421 N CB 1.607 39.457 38.487 -1.061 0.000 1.067 421 N HN 0.439 nan 8.380 nan 0.000 0.468 422 S N 3.336 118.834 115.700 -0.337 0.000 2.474 422 S HA -0.090 4.379 4.470 -0.003 0.000 0.235 422 S C 1.133 175.390 174.600 -0.572 0.000 0.997 422 S CA 0.827 58.799 58.200 -0.380 0.000 0.949 422 S CB -0.212 62.765 63.200 -0.372 0.000 0.766 422 S HN 0.667 nan 8.310 nan 0.000 0.517 423 H N 0.124 118.875 119.070 -0.532 0.000 2.595 423 H HA 0.365 4.919 4.556 -0.003 0.000 0.265 423 H C -0.031 175.019 175.328 -0.463 0.000 0.953 423 H CA 0.619 56.235 56.048 -0.720 0.000 1.197 423 H CB 0.460 29.389 29.762 -1.388 0.000 1.438 423 H HN 0.672 nan 8.280 nan 0.000 0.531 424 F N -1.945 117.876 119.950 -0.215 0.000 2.693 424 F HA 0.467 4.993 4.527 -0.002 0.000 0.309 424 F C -1.744 174.092 175.800 0.059 0.000 1.129 424 F CA -1.856 56.096 58.000 -0.080 0.000 0.948 424 F CB 0.701 39.770 39.000 0.115 0.000 1.315 424 F HN -0.314 nan 8.300 nan 0.000 0.447 425 F N 2.391 122.450 119.950 0.182 0.000 2.421 425 F HA 0.655 5.180 4.527 -0.004 0.000 0.337 425 F C -0.612 175.160 175.800 -0.046 0.000 1.105 425 F CA -1.270 56.634 58.000 -0.160 0.000 1.049 425 F CB 2.005 40.730 39.000 -0.459 0.000 1.139 425 F HN 0.479 nan 8.300 nan 0.000 0.479 426 L N 4.576 125.759 121.223 -0.068 0.000 2.356 426 L HA 0.571 4.910 4.340 -0.003 0.000 0.277 426 L C -1.677 174.976 176.870 -0.362 0.000 0.996 426 L CA -0.470 54.370 54.840 0.001 0.000 0.822 426 L CB 0.938 43.143 42.059 0.244 0.000 1.256 426 L HN 0.335 nan 8.230 nan 0.000 0.413 427 F N 2.634 122.670 119.950 0.144 0.000 2.482 427 F HA 0.490 5.016 4.527 -0.002 0.000 0.331 427 F C -0.269 175.497 175.800 -0.057 0.000 1.115 427 F CA -0.672 57.302 58.000 -0.044 0.000 0.955 427 F CB 1.716 40.716 39.000 -0.001 0.000 1.136 427 F HN 0.386 nan 8.300 nan 0.000 0.452 428 D N 3.100 123.473 120.400 -0.046 0.000 2.256 428 D HA 0.466 5.104 4.640 -0.003 0.000 0.240 428 D C -0.922 175.247 176.300 -0.218 0.000 1.062 428 D CA -0.044 53.949 54.000 -0.012 0.000 0.832 428 D CB 1.143 41.959 40.800 0.027 0.000 1.135 428 D HN 0.118 nan 8.370 nan 0.000 0.484 429 F N 0.596 120.621 119.950 0.124 0.000 2.561 429 F HA 0.416 4.944 4.527 0.002 0.000 0.321 429 F C 0.458 176.376 175.800 0.198 0.000 1.065 429 F CA -1.006 57.070 58.000 0.128 0.000 0.934 429 F CB 1.739 40.752 39.000 0.023 0.000 1.215 429 F HN 0.041 nan 8.300 nan 0.000 0.471 430 Q N 2.231 122.289 119.800 0.430 0.000 2.312 430 Q HA 0.305 4.644 4.340 -0.003 0.000 0.263 430 Q C -0.931 175.295 176.000 0.377 0.000 0.995 430 Q CA -1.044 54.961 55.803 0.336 0.000 0.853 430 Q CB 1.838 30.694 28.738 0.198 0.000 1.300 430 Q HN 0.631 nan 8.270 nan 0.000 0.448 431 K N 2.043 122.611 120.400 0.281 0.000 2.349 431 K HA 0.067 4.386 4.320 -0.003 0.000 0.288 431 K C 0.590 177.166 176.600 -0.039 0.000 1.058 431 K CA 0.456 56.743 56.287 -0.000 0.000 0.953 431 K CB 0.596 33.069 32.500 -0.045 0.000 0.997 431 K HN 0.810 nan 8.250 nan 0.000 0.477 432 T N 0.553 115.043 114.554 -0.106 0.000 3.051 432 T HA 0.284 4.633 4.350 -0.003 0.000 0.255 432 T C 0.867 175.509 174.700 -0.097 0.000 1.085 432 T CA 0.303 62.364 62.100 -0.065 0.000 1.109 432 T CB 0.281 69.125 68.868 -0.040 0.000 0.921 432 T HN 0.677 nan 8.240 nan 0.000 0.488 433 G N 1.324 110.020 108.800 -0.174 0.000 2.323 433 G HA2 0.465 4.424 3.960 -0.003 0.000 0.291 433 G HA3 0.465 4.424 3.960 -0.003 0.000 0.291 433 G C -3.312 171.464 174.900 -0.206 0.000 1.278 433 G CA -0.817 44.195 45.100 -0.146 0.000 0.860 433 G HN 0.114 nan 8.290 nan 0.000 0.504 434 P HA 0.404 nan 4.420 nan 0.000 0.274 434 P C -2.655 174.559 177.300 -0.145 0.000 1.256 434 P CA -1.200 61.816 63.100 -0.139 0.000 0.795 434 P CB -0.277 31.373 31.700 -0.083 0.000 1.038 435 P HA -0.011 nan 4.420 nan 0.000 0.265 435 P C 0.583 177.837 177.300 -0.076 0.000 1.187 435 P CA 0.474 63.515 63.100 -0.099 0.000 0.766 435 P CB 0.091 31.750 31.700 -0.068 0.000 0.820 436 L N 0.202 121.384 121.223 -0.067 0.000 2.728 436 L HA 0.490 4.829 4.340 -0.003 0.000 0.238 436 L C 0.304 177.149 176.870 -0.041 0.000 1.143 436 L CA 0.199 55.009 54.840 -0.051 0.000 0.937 436 L CB -1.190 40.841 42.059 -0.047 0.000 1.225 436 L HN 0.038 nan 8.230 nan 0.000 0.507 437 V N 0.641 120.529 119.914 -0.043 0.000 2.459 437 V HA 0.823 4.941 4.120 -0.003 0.000 0.295 437 V C 0.923 176.994 176.094 -0.038 0.000 1.029 437 V CA -0.248 62.029 62.300 -0.038 0.000 0.874 437 V CB 1.264 33.063 31.823 -0.039 0.000 0.985 437 V HN 0.174 nan 8.190 nan 0.000 0.438 438 G N 4.120 112.901 108.800 -0.033 0.000 2.699 438 G HA2 0.434 4.392 3.960 -0.003 0.000 0.246 438 G HA3 0.434 4.392 3.960 -0.003 0.000 0.246 438 G C -1.376 173.505 174.900 -0.033 0.000 1.219 438 G CA -0.393 44.688 45.100 -0.031 0.000 0.866 438 G HN 0.697 nan 8.290 nan 0.000 0.572 439 P HA 0.174 nan 4.420 nan 0.000 0.244 439 P C 0.867 178.147 177.300 -0.033 0.000 1.211 439 P CA 1.345 64.425 63.100 -0.033 0.000 0.760 439 P CB 0.052 31.734 31.700 -0.029 0.000 0.961 440 K N -1.293 119.089 120.400 -0.030 0.000 2.506 440 K HA 0.640 4.958 4.320 -0.003 0.000 0.204 440 K C 0.712 177.294 176.600 -0.028 0.000 1.045 440 K CA 0.225 56.495 56.287 -0.028 0.000 1.074 440 K CB -0.221 32.265 32.500 -0.024 0.000 0.842 440 K HN 0.240 nan 8.250 nan 0.000 0.514 441 A N 0.429 123.230 122.820 -0.031 0.000 2.304 441 A HA 0.655 4.973 4.320 -0.003 0.000 0.271 441 A C 0.723 178.287 177.584 -0.034 0.000 1.091 441 A CA 0.373 52.392 52.037 -0.031 0.000 0.812 441 A CB 0.095 19.075 19.000 -0.032 0.000 1.056 441 A HN 0.886 nan 8.150 nan 0.000 0.489 442 Q N -0.794 118.988 119.800 -0.030 0.000 2.249 442 Q HA 0.702 5.041 4.340 -0.003 0.000 0.226 442 Q C -0.909 175.071 176.000 -0.034 0.000 0.983 442 Q CA -0.174 55.610 55.803 -0.031 0.000 0.930 442 Q CB 0.777 29.500 28.738 -0.023 0.000 1.193 442 Q HN 1.258 nan 8.270 nan 0.000 0.508 443 L N 1.136 122.338 121.223 -0.035 0.000 2.367 443 L HA 0.202 4.541 4.340 -0.003 0.000 0.263 443 L C 1.107 177.961 176.870 -0.026 0.000 1.473 443 L CA 0.606 55.422 54.840 -0.039 0.000 0.807 443 L CB 1.046 43.071 42.059 -0.058 0.000 0.968 443 L HN 0.855 nan 8.230 nan 0.000 0.520 444 S N -1.072 114.621 115.700 -0.012 0.000 2.423 444 S HA -0.051 4.418 4.470 -0.003 0.000 0.231 444 S C 1.836 176.452 174.600 0.028 0.000 1.014 444 S CA 0.860 59.062 58.200 0.003 0.000 0.965 444 S CB -0.273 62.930 63.200 0.005 0.000 0.785 444 S HN 0.603 nan 8.310 nan 0.000 0.495 445 G N 1.807 110.625 108.800 0.030 0.000 2.516 445 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.221 445 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.221 445 G C 1.295 176.293 174.900 0.163 0.000 1.107 445 G CA 0.873 46.020 45.100 0.078 0.000 0.747 445 G HN 0.575 nan 8.290 nan 0.000 0.567 446 L N -0.174 121.110 121.223 0.102 0.000 2.492 446 L HA 0.184 4.522 4.340 -0.003 0.000 0.223 446 L C 2.137 179.090 176.870 0.139 0.000 1.132 446 L CA 0.329 55.274 54.840 0.176 0.000 0.850 446 L CB -0.628 41.451 42.059 0.034 0.000 0.966 446 L HN 0.378 nan 8.230 nan 0.000 0.454 447 Q N 1.947 121.789 119.800 0.070 0.000 2.301 447 Q HA 0.372 4.711 4.340 -0.003 0.000 0.262 447 Q C -0.308 175.686 176.000 -0.009 0.000 1.168 447 Q CA 0.432 56.248 55.803 0.021 0.000 0.908 447 Q CB -0.578 28.164 28.738 0.007 0.000 1.348 447 Q HN 0.388 nan 8.270 nan 0.000 0.441 448 L N 1.640 122.824 121.223 -0.065 0.000 2.375 448 L HA 0.390 4.729 4.340 -0.003 0.000 0.268 448 L C 0.522 177.280 176.870 -0.185 0.000 1.058 448 L CA -1.245 53.478 54.840 -0.195 0.000 0.803 448 L CB 1.662 43.510 42.059 -0.351 0.000 1.212 448 L HN 0.641 nan 8.230 nan 0.000 0.451 449 Q N 1.434 121.091 119.800 -0.239 0.000 2.354 449 Q HA 0.286 4.625 4.340 -0.003 0.000 0.244 449 Q C -2.238 173.547 176.000 -0.358 0.000 0.969 449 Q CA -1.789 53.876 55.803 -0.230 0.000 0.885 449 Q CB 0.468 29.087 28.738 -0.198 0.000 1.241 449 Q HN 0.248 nan 8.270 nan 0.000 0.461 450 P HA 0.017 nan 4.420 nan 0.000 0.271 450 P C -0.432 176.402 177.300 -0.776 0.000 1.218 450 P CA -0.324 62.318 63.100 -0.763 0.000 0.780 450 P CB 0.516 31.952 31.700 -0.441 0.000 0.901 451 C N 4.887 123.495 119.300 -1.153 0.000 2.416 451 C HA 0.240 4.698 4.460 -0.003 0.000 0.355 451 C C 1.338 176.017 174.990 -0.519 0.000 1.211 451 C CA -0.162 58.453 59.018 -0.672 0.000 1.699 451 C CB -2.266 25.149 27.740 -0.541 0.000 2.310 451 C HN 0.486 nan 8.230 nan 0.000 0.539 452 L N 5.539 126.565 121.223 -0.327 0.000 2.628 452 L HA 0.238 4.577 4.340 -0.003 0.000 0.229 452 L C 0.176 177.090 176.870 0.073 0.000 1.137 452 L CA -0.228 54.551 54.840 -0.102 0.000 0.909 452 L CB -0.598 41.422 42.059 -0.065 0.000 1.137 452 L HN 0.822 nan 8.230 nan 0.000 0.470 453 Y N 0.463 120.840 120.300 0.128 0.000 3.027 453 Y HA -0.344 4.204 4.550 -0.003 0.000 0.195 453 Y C 0.541 176.532 175.900 0.151 0.000 1.381 453 Y CA 0.424 58.646 58.100 0.203 0.000 1.015 453 Y CB -1.786 36.836 38.460 0.270 0.000 1.329 453 Y HN 0.336 nan 8.280 nan 0.000 0.462 454 K N 0.000 120.509 120.400 0.181 0.000 2.780 454 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 454 K CA 0.000 56.358 56.287 0.119 0.000 0.838 454 K CB 0.000 32.589 32.500 0.148 0.000 1.064 454 K HN 0.000 nan 8.250 nan 0.000 0.543