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 1rj8_1_E DATA FIRST_RESID 248 DATA SEQUENCE PAVVHLQGQG SAIQVKNDLS GGVLNDWSRI TMNPKVFKLH PRSGELEVLV DATA SEQUENCE DGTYFIYSQV XXYYINFTDF ASYEVVVDEK PFLQcTRSIE TGKTNYNTcY DATA SEQUENCE TAGVCLLKAR QKIAVKMVHA DISINMSKHT TFFGAIRLGE AP 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 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P C 0.000 177.334 177.300 0.057 0.000 1.155 248 P CA 0.000 63.112 63.100 0.020 0.000 0.800 248 P CB 0.000 31.716 31.700 0.026 0.000 0.726 249 A N 0.868 123.739 122.820 0.084 0.000 2.301 249 A HA 0.778 5.096 4.320 -0.002 0.000 0.312 249 A C 0.095 177.887 177.584 0.346 0.000 1.182 249 A CA -0.335 51.804 52.037 0.171 0.000 0.826 249 A CB 0.621 19.687 19.000 0.110 0.000 1.134 249 A HN 0.730 nan 8.150 nan 0.000 0.501 250 V N -0.005 120.098 119.914 0.315 0.000 3.102 250 V HA 0.927 5.045 4.120 -0.002 0.000 0.312 250 V C -0.629 175.496 176.094 0.052 0.000 1.135 250 V CA -0.812 61.622 62.300 0.223 0.000 1.022 250 V CB 1.347 33.252 31.823 0.137 0.000 1.056 250 V HN 1.439 nan 8.190 nan 0.000 0.436 251 V N 1.346 121.134 119.914 -0.211 0.000 2.752 251 V HA 0.654 4.773 4.120 -0.002 0.000 0.302 251 V C -1.787 174.169 176.094 -0.230 0.000 1.133 251 V CA -0.148 61.943 62.300 -0.348 0.000 0.919 251 V CB 1.875 33.181 31.823 -0.861 0.000 1.026 251 V HN 1.342 nan 8.190 nan 0.000 0.429 252 H N 6.145 125.096 119.070 -0.199 0.000 2.800 252 H HA 0.680 5.235 4.556 -0.002 0.000 0.322 252 H C -1.206 174.037 175.328 -0.141 0.000 0.979 252 H CA -0.371 55.594 56.048 -0.138 0.000 1.277 252 H CB 1.333 31.087 29.762 -0.014 0.000 1.484 252 H HN 0.685 nan 8.280 nan 0.000 0.512 253 L N 4.844 125.746 121.223 -0.535 0.000 2.295 253 L HA 0.435 4.774 4.340 -0.002 0.000 0.285 253 L C -0.139 176.594 176.870 -0.227 0.000 1.035 253 L CA -0.620 54.006 54.840 -0.357 0.000 0.806 253 L CB 1.650 43.366 42.059 -0.572 0.000 1.214 253 L HN 0.576 nan 8.230 nan 0.000 0.426 254 Q N 1.099 120.967 119.800 0.114 0.000 2.301 254 Q HA 0.499 4.838 4.340 -0.002 0.000 0.267 254 Q C 0.145 176.417 176.000 0.453 0.000 1.035 254 Q CA -0.794 55.178 55.803 0.281 0.000 0.856 254 Q CB 2.320 31.173 28.738 0.192 0.000 1.337 254 Q HN 0.773 nan 8.270 nan 0.000 0.450 255 G N 0.371 109.403 108.800 0.385 0.000 2.636 255 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.246 255 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.246 255 G C 0.134 175.063 174.900 0.047 0.000 1.216 255 G CA -0.009 45.150 45.100 0.098 0.000 0.854 255 G HN 0.654 nan 8.290 nan 0.000 0.572 256 Q N -0.174 119.607 119.800 -0.032 0.000 2.423 256 Q HA 0.336 4.674 4.340 -0.002 0.000 0.231 256 Q C 1.221 177.206 176.000 -0.024 0.000 0.894 256 Q CA 0.585 56.378 55.803 -0.017 0.000 0.938 256 Q CB 0.965 29.687 28.738 -0.026 0.000 1.079 256 Q HN 0.936 nan 8.270 nan 0.000 0.552 257 G N 0.368 109.142 108.800 -0.043 0.000 2.236 257 G HA2 -0.030 3.928 3.960 -0.002 0.000 0.231 257 G HA3 -0.030 3.928 3.960 -0.002 0.000 0.231 257 G C -0.223 174.652 174.900 -0.041 0.000 1.334 257 G CA -0.305 44.779 45.100 -0.028 0.000 1.137 257 G HN 0.238 nan 8.290 nan 0.000 0.482 258 S N -2.097 113.587 115.700 -0.026 0.000 3.330 258 S HA 0.325 4.794 4.470 -0.002 0.000 0.630 258 S C 0.347 174.925 174.600 -0.036 0.000 2.776 258 S CA 2.195 60.378 58.200 -0.029 0.000 3.494 258 S CB -1.186 61.990 63.200 -0.040 0.000 0.291 258 S HN 2.789 nan 8.310 nan 0.000 1.451 259 A N 0.180 122.972 122.820 -0.048 0.000 2.488 259 A HA 0.701 5.020 4.320 -0.002 0.000 0.295 259 A C -0.900 176.642 177.584 -0.069 0.000 1.045 259 A CA -0.436 51.564 52.037 -0.062 0.000 0.703 259 A CB 1.054 20.018 19.000 -0.061 0.000 1.271 259 A HN 0.760 nan 8.150 nan 0.000 0.400 260 I N 2.648 123.168 120.570 -0.084 0.000 2.331 260 I HA 0.243 4.412 4.170 -0.002 0.000 0.292 260 I C -0.321 175.758 176.117 -0.063 0.000 0.998 260 I CA -0.547 60.703 61.300 -0.083 0.000 1.267 260 I CB 1.655 39.584 38.000 -0.117 0.000 1.386 260 I HN 0.558 nan 8.210 nan 0.000 0.476 261 Q N 6.171 125.941 119.800 -0.051 0.000 2.360 261 Q HA 0.188 4.527 4.340 -0.002 0.000 0.254 261 Q C 1.020 177.001 176.000 -0.033 0.000 0.975 261 Q CA -0.340 55.442 55.803 -0.036 0.000 0.912 261 Q CB 1.820 30.540 28.738 -0.030 0.000 1.212 261 Q HN 0.538 nan 8.270 nan 0.000 0.452 262 V N 3.708 123.608 119.914 -0.023 0.000 2.317 262 V HA -0.375 3.744 4.120 -0.002 0.000 0.251 262 V C 2.231 178.314 176.094 -0.018 0.000 1.065 262 V CA 2.655 64.942 62.300 -0.022 0.000 1.049 262 V CB -0.564 31.257 31.823 -0.003 0.000 0.651 262 V HN 0.797 nan 8.190 nan 0.000 0.450 263 K N 0.016 120.411 120.400 -0.010 0.000 2.147 263 K HA -0.161 4.158 4.320 -0.002 0.000 0.205 263 K C 1.558 178.150 176.600 -0.014 0.000 1.049 263 K CA 1.903 58.186 56.287 -0.007 0.000 0.936 263 K CB -0.292 32.207 32.500 -0.002 0.000 0.722 263 K HN 0.439 nan 8.250 nan 0.000 0.446 264 N N 0.253 118.941 118.700 -0.020 0.000 2.348 264 N HA 0.003 4.742 4.740 -0.002 0.000 0.183 264 N C 0.438 175.932 175.510 -0.028 0.000 1.094 264 N CA 0.597 53.634 53.050 -0.022 0.000 0.885 264 N CB 0.594 39.068 38.487 -0.021 0.000 1.065 264 N HN 0.245 nan 8.380 nan 0.000 0.472 265 D N 0.020 120.399 120.400 -0.036 0.000 2.455 265 D HA 0.209 4.848 4.640 -0.002 0.000 0.228 265 D C 0.470 176.739 176.300 -0.052 0.000 1.070 265 D CA 0.184 54.156 54.000 -0.046 0.000 0.881 265 D CB 1.463 42.227 40.800 -0.059 0.000 1.087 265 D HN 0.100 nan 8.370 nan 0.000 0.498 266 L N 1.048 122.241 121.223 -0.050 0.000 2.331 266 L HA 0.373 4.711 4.340 -0.002 0.000 0.275 266 L C 0.189 177.038 176.870 -0.036 0.000 1.022 266 L CA -0.784 54.025 54.840 -0.052 0.000 0.812 266 L CB 1.935 43.957 42.059 -0.061 0.000 1.257 266 L HN -0.177 nan 8.230 nan 0.000 0.435 267 S N -0.196 115.484 115.700 -0.033 0.000 2.422 267 S HA 0.540 5.008 4.470 -0.002 0.000 0.308 267 S C 0.772 175.358 174.600 -0.023 0.000 1.097 267 S CA -0.039 58.147 58.200 -0.024 0.000 1.099 267 S CB 1.259 64.447 63.200 -0.019 0.000 0.976 267 S HN 1.061 nan 8.310 nan 0.000 0.471 268 G N 2.147 110.934 108.800 -0.021 0.000 2.179 268 G HA2 0.047 4.005 3.960 -0.002 0.000 0.257 268 G HA3 0.047 4.005 3.960 -0.002 0.000 0.257 268 G C 1.132 176.017 174.900 -0.026 0.000 1.010 268 G CA 0.357 45.444 45.100 -0.021 0.000 0.736 268 G HN 2.409 nan 8.290 nan 0.000 0.513 269 G N -2.776 106.007 108.800 -0.029 0.000 2.168 269 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.263 269 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.263 269 G C 0.456 175.330 174.900 -0.044 0.000 0.977 269 G CA 0.649 45.729 45.100 -0.034 0.000 0.659 269 G HN 1.691 nan 8.290 nan 0.000 0.533 270 V N 2.244 122.133 119.914 -0.042 0.000 2.408 270 V HA 0.386 4.505 4.120 -0.002 0.000 0.267 270 V C 1.321 177.377 176.094 -0.063 0.000 1.047 270 V CA -0.517 61.759 62.300 -0.039 0.000 0.937 270 V CB 1.196 33.010 31.823 -0.014 0.000 0.999 270 V HN 0.352 nan 8.190 nan 0.000 0.472 271 L N 5.731 126.899 121.223 -0.091 0.000 2.525 271 L HA 0.121 4.459 4.340 -0.002 0.000 0.278 271 L C 1.094 177.852 176.870 -0.187 0.000 1.218 271 L CA 0.235 54.947 54.840 -0.213 0.000 0.878 271 L CB 0.278 42.169 42.059 -0.280 0.000 1.127 271 L HN 0.952 nan 8.230 nan 0.000 0.492 272 N N -0.422 118.062 118.700 -0.359 0.000 1.986 272 N HA -0.022 4.717 4.740 -0.002 0.000 0.227 272 N C -0.379 174.974 175.510 -0.262 0.000 1.387 272 N CA -0.302 52.631 53.050 -0.195 0.000 0.810 272 N CB 0.386 38.840 38.487 -0.057 0.000 1.140 272 N HN 0.415 nan 8.380 nan 0.000 0.504 273 D N 1.092 121.200 120.400 -0.486 0.000 2.639 273 D HA 0.120 4.758 4.640 -0.002 0.000 0.233 273 D C -0.997 175.109 176.300 -0.323 0.000 1.161 273 D CA -0.131 53.683 54.000 -0.309 0.000 1.003 273 D CB -0.128 40.515 40.800 -0.262 0.000 1.034 273 D HN 0.271 nan 8.370 nan 0.000 0.514 274 W N 1.098 122.403 121.300 0.009 0.000 2.314 274 W HA 0.171 4.830 4.660 -0.003 0.000 0.310 274 W C 0.891 177.411 176.519 0.002 0.000 1.075 274 W CA -0.866 56.486 57.345 0.011 0.000 1.253 274 W CB 1.379 30.858 29.460 0.033 0.000 1.238 274 W HN -0.021 nan 8.180 nan 0.000 0.440 275 S N 4.145 120.006 115.700 0.269 0.000 2.528 275 S HA 0.307 4.775 4.470 -0.002 0.000 0.277 275 S C 0.248 174.926 174.600 0.130 0.000 1.297 275 S CA -0.771 57.522 58.200 0.156 0.000 1.052 275 S CB 0.273 63.544 63.200 0.118 0.000 0.917 275 S HN 0.548 nan 8.310 nan 0.000 0.492 276 R N 5.198 125.748 120.500 0.083 0.000 2.471 276 R HA 0.329 4.668 4.340 -0.002 0.000 0.292 276 R C 0.942 177.267 176.300 0.042 0.000 1.192 276 R CA -0.399 55.725 56.100 0.041 0.000 1.257 276 R CB -0.410 29.907 30.300 0.027 0.000 1.130 276 R HN 0.793 nan 8.270 nan 0.000 0.558 277 I N -1.358 119.244 120.570 0.054 0.000 2.339 277 I HA 0.069 4.238 4.170 -0.002 0.000 0.245 277 I C 0.044 176.192 176.117 0.052 0.000 1.096 277 I CA 0.447 61.785 61.300 0.063 0.000 1.408 277 I CB 0.249 38.305 38.000 0.093 0.000 1.092 277 I HN 0.124 nan 8.210 nan 0.000 0.423 278 T N 3.249 117.834 114.554 0.051 0.000 2.809 278 T HA 0.638 4.987 4.350 -0.002 0.000 0.284 278 T C -0.708 174.000 174.700 0.014 0.000 0.992 278 T CA -0.261 61.864 62.100 0.042 0.000 0.957 278 T CB 1.556 70.456 68.868 0.054 0.000 0.942 278 T HN 0.304 nan 8.240 nan 0.000 0.439 279 M N 4.420 124.038 119.600 0.030 0.000 2.331 279 M HA 0.290 4.769 4.480 -0.002 0.000 0.228 279 M C -1.183 175.179 176.300 0.103 0.000 0.986 279 M CA -0.456 54.870 55.300 0.044 0.000 0.972 279 M CB 1.189 33.794 32.600 0.009 0.000 2.359 279 M HN 0.575 nan 8.290 nan 0.000 0.459 280 N N 6.278 125.084 118.700 0.177 0.000 2.434 280 N HA 0.118 4.856 4.740 -0.002 0.000 0.268 280 N C -1.978 173.613 175.510 0.135 0.000 1.256 280 N CA -0.922 52.219 53.050 0.152 0.000 0.914 280 N CB 1.004 39.595 38.487 0.173 0.000 1.088 280 N HN 0.377 nan 8.380 nan 0.000 0.478 281 P HA 0.024 nan 4.420 nan 0.000 0.245 281 P C 0.060 177.372 177.300 0.020 0.000 1.212 281 P CA 0.876 64.004 63.100 0.046 0.000 0.774 281 P CB 0.247 31.963 31.700 0.027 0.000 0.999 282 K N -1.218 119.188 120.400 0.009 0.000 2.361 282 K HA 0.145 4.464 4.320 -0.002 0.000 0.194 282 K C 1.195 177.756 176.600 -0.065 0.000 1.032 282 K CA 0.355 56.630 56.287 -0.020 0.000 1.048 282 K CB 0.389 32.880 32.500 -0.015 0.000 0.842 282 K HN 0.007 nan 8.250 nan 0.000 0.526 283 V N -0.151 119.697 119.914 -0.110 0.000 3.250 283 V HA 0.200 4.318 4.120 -0.002 0.000 0.240 283 V C -0.280 175.514 176.094 -0.500 0.000 1.275 283 V CA 0.316 62.422 62.300 -0.324 0.000 1.206 283 V CB 0.358 31.913 31.823 -0.446 0.000 0.976 283 V HN -0.025 nan 8.190 nan 0.000 0.467 284 F N 0.689 120.647 119.950 0.013 0.000 2.520 284 F HA 0.662 5.188 4.527 -0.003 0.000 0.322 284 F C -0.068 175.706 175.800 -0.044 0.000 1.103 284 F CA -0.902 57.081 58.000 -0.029 0.000 0.926 284 F CB 1.639 40.605 39.000 -0.055 0.000 1.154 284 F HN -0.256 nan 8.300 nan 0.000 0.453 285 K N 3.112 123.593 120.400 0.135 0.000 2.397 285 K HA 0.602 4.921 4.320 -0.002 0.000 0.253 285 K C -2.022 174.577 176.600 -0.001 0.000 0.932 285 K CA -0.866 55.429 56.287 0.013 0.000 0.795 285 K CB 2.282 34.747 32.500 -0.059 0.000 1.159 285 K HN 0.668 nan 8.250 nan 0.000 0.424 286 L N 4.767 125.957 121.223 -0.055 0.000 2.296 286 L HA 0.355 4.693 4.340 -0.002 0.000 0.286 286 L C -0.946 175.884 176.870 -0.067 0.000 1.023 286 L CA -0.211 54.633 54.840 0.006 0.000 0.812 286 L CB 0.942 43.014 42.059 0.023 0.000 1.223 286 L HN 0.603 nan 8.230 nan 0.000 0.421 287 H N 6.220 125.331 119.070 0.068 0.000 2.597 287 H HA 0.254 4.810 4.556 -0.001 0.000 0.303 287 H C -1.968 173.411 175.328 0.086 0.000 1.057 287 H CA -1.659 54.427 56.048 0.064 0.000 1.261 287 H CB 1.261 31.055 29.762 0.053 0.000 1.397 287 H HN 0.528 nan 8.280 nan 0.000 0.461 288 P HA -0.048 nan 4.420 nan 0.000 0.216 288 P C 1.544 178.905 177.300 0.101 0.000 1.153 288 P CA 0.970 64.145 63.100 0.126 0.000 0.844 288 P CB 0.415 32.162 31.700 0.077 0.000 0.787 289 R N -0.063 120.489 120.500 0.087 0.000 2.075 289 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 289 R C 2.462 178.792 176.300 0.050 0.000 1.126 289 R CA 1.968 58.099 56.100 0.052 0.000 0.963 289 R CB -0.834 29.492 30.300 0.043 0.000 0.858 289 R HN 0.296 nan 8.270 nan 0.000 0.435 290 S N -0.930 114.815 115.700 0.075 0.000 2.470 290 S HA 0.047 4.516 4.470 -0.002 0.000 0.225 290 S C 1.516 176.167 174.600 0.085 0.000 1.006 290 S CA 0.652 58.882 58.200 0.051 0.000 0.934 290 S CB 0.447 63.654 63.200 0.012 0.000 0.778 290 S HN 0.506 nan 8.310 nan 0.000 0.517 291 G N 0.820 109.715 108.800 0.159 0.000 2.143 291 G HA2 -0.252 3.706 3.960 -0.002 0.000 0.248 291 G HA3 -0.252 3.706 3.960 -0.002 0.000 0.248 291 G C -0.299 174.779 174.900 0.298 0.000 0.991 291 G CA 0.279 45.544 45.100 0.276 0.000 0.689 291 G HN 0.633 nan 8.290 nan 0.000 0.522 292 E N -0.489 119.833 120.200 0.204 0.000 2.229 292 E HA 0.476 4.825 4.350 -0.002 0.000 0.283 292 E C -0.075 176.660 176.600 0.225 0.000 1.030 292 E CA -0.801 55.694 56.400 0.157 0.000 0.836 292 E CB 1.386 31.075 29.700 -0.018 0.000 1.068 292 E HN 0.191 nan 8.360 nan 0.000 0.401 293 L N 3.916 125.244 121.223 0.176 0.000 2.270 293 L HA 0.168 4.506 4.340 -0.002 0.000 0.286 293 L C -0.322 176.599 176.870 0.084 0.000 1.059 293 L CA 0.116 54.992 54.840 0.059 0.000 0.839 293 L CB 0.620 42.539 42.059 -0.234 0.000 1.221 293 L HN 0.467 nan 8.230 nan 0.000 0.431 294 E N 4.248 124.542 120.200 0.157 0.000 2.167 294 E HA 0.352 4.701 4.350 -0.002 0.000 0.284 294 E C -0.665 175.978 176.600 0.072 0.000 1.016 294 E CA -0.769 55.699 56.400 0.114 0.000 0.817 294 E CB 1.234 31.070 29.700 0.226 0.000 1.080 294 E HN 0.567 nan 8.360 nan 0.000 0.397 295 V N 3.325 123.208 119.914 -0.052 0.000 2.614 295 V HA 0.154 4.273 4.120 -0.002 0.000 0.291 295 V C 0.680 176.704 176.094 -0.118 0.000 1.049 295 V CA -0.110 62.069 62.300 -0.201 0.000 1.038 295 V CB 1.008 32.517 31.823 -0.524 0.000 0.980 295 V HN 0.824 nan 8.190 nan 0.000 0.481 296 L N 3.843 124.992 121.223 -0.123 0.000 2.585 296 L HA 0.358 4.697 4.340 -0.002 0.000 0.226 296 L C 0.120 176.964 176.870 -0.044 0.000 1.113 296 L CA 0.281 55.084 54.840 -0.061 0.000 0.876 296 L CB 0.623 42.648 42.059 -0.056 0.000 1.072 296 L HN 0.621 nan 8.230 nan 0.000 0.468 297 V N -1.649 118.245 119.914 -0.034 0.000 3.078 297 V HA 0.301 4.420 4.120 -0.002 0.000 0.311 297 V C -0.965 175.177 176.094 0.080 0.000 1.138 297 V CA -1.146 61.157 62.300 0.004 0.000 1.007 297 V CB 2.405 34.215 31.823 -0.022 0.000 1.045 297 V HN -0.110 nan 8.190 nan 0.000 0.432 298 D N 1.470 121.906 120.400 0.060 0.000 2.400 298 D HA 0.570 5.209 4.640 -0.002 0.000 0.238 298 D C 0.428 176.788 176.300 0.100 0.000 1.157 298 D CA 1.156 55.213 54.000 0.096 0.000 0.889 298 D CB 1.168 41.991 40.800 0.039 0.000 1.199 298 D HN 1.052 nan 8.370 nan 0.000 0.436 299 G N -0.642 108.239 108.800 0.135 0.000 2.316 299 G HA2 0.327 4.286 3.960 -0.002 0.000 0.296 299 G HA3 0.327 4.286 3.960 -0.002 0.000 0.296 299 G C -1.198 173.637 174.900 -0.109 0.000 1.399 299 G CA -0.878 44.146 45.100 -0.126 0.000 0.833 299 G HN 0.322 nan 8.290 nan 0.000 0.565 300 T N 1.198 115.630 114.554 -0.203 0.000 2.737 300 T HA 0.509 4.857 4.350 -0.002 0.000 0.296 300 T C -1.059 173.524 174.700 -0.194 0.000 0.922 300 T CA 0.580 62.631 62.100 -0.081 0.000 1.079 300 T CB 0.123 68.970 68.868 -0.035 0.000 0.892 300 T HN 0.317 nan 8.240 nan 0.000 0.514 301 Y N 1.955 122.331 120.300 0.126 0.000 2.350 301 Y HA 0.497 5.046 4.550 -0.001 0.000 0.338 301 Y C -0.325 175.739 175.900 0.273 0.000 0.961 301 Y CA -1.499 56.716 58.100 0.192 0.000 1.100 301 Y CB 1.257 39.811 38.460 0.157 0.000 1.179 301 Y HN 0.624 nan 8.280 nan 0.000 0.454 302 F N 5.263 125.395 119.950 0.303 0.000 2.405 302 F HA 0.625 5.151 4.527 -0.001 0.000 0.355 302 F C -0.806 175.192 175.800 0.331 0.000 1.121 302 F CA -1.026 57.150 58.000 0.292 0.000 1.112 302 F CB 0.194 39.337 39.000 0.239 0.000 1.126 302 F HN 0.309 nan 8.300 nan 0.000 0.481 303 I N 7.561 128.020 120.570 -0.183 0.000 2.474 303 I HA 0.377 4.545 4.170 -0.002 0.000 0.294 303 I C -1.162 174.799 176.117 -0.259 0.000 1.005 303 I CA -1.009 60.222 61.300 -0.115 0.000 1.113 303 I CB 1.687 39.733 38.000 0.076 0.000 1.289 303 I HN 0.610 nan 8.210 nan 0.000 0.436 304 Y N 3.308 123.509 120.300 -0.165 0.000 2.615 304 Y HA 0.854 5.404 4.550 -0.002 0.000 0.341 304 Y C -0.788 175.117 175.900 0.007 0.000 1.089 304 Y CA -1.081 56.920 58.100 -0.165 0.000 1.049 304 Y CB 1.615 40.075 38.460 -0.000 0.000 1.296 304 Y HN 0.576 nan 8.280 nan 0.000 0.470 305 S N 1.249 116.926 115.700 -0.038 0.000 2.567 305 S HA 0.597 5.066 4.470 -0.002 0.000 0.270 305 S C -1.824 172.590 174.600 -0.311 0.000 1.152 305 S CA -0.925 57.207 58.200 -0.114 0.000 0.835 305 S CB 2.182 65.264 63.200 -0.197 0.000 1.115 305 S HN 1.087 nan 8.310 nan 0.000 0.459 306 Q N 1.256 120.740 119.800 -0.525 0.000 2.281 306 Q HA 0.666 5.005 4.340 -0.002 0.000 0.263 306 Q C -1.834 173.875 176.000 -0.486 0.000 0.989 306 Q CA -0.626 54.866 55.803 -0.517 0.000 0.852 306 Q CB 2.016 30.235 28.738 -0.866 0.000 1.337 306 Q HN 0.747 nan 8.270 nan 0.000 0.418 311 Y N 5.640 126.043 120.300 0.171 0.000 2.526 311 Y HA 0.167 4.716 4.550 -0.002 0.000 0.330 311 Y C 1.340 177.093 175.900 -0.245 0.000 1.156 311 Y CA 0.325 58.441 58.100 0.028 0.000 1.419 311 Y CB 0.486 39.053 38.460 0.178 0.000 1.250 311 Y HN 0.583 nan 8.280 nan 0.000 0.540 312 I N 1.010 121.443 120.570 -0.229 0.000 2.947 312 I HA 0.058 4.227 4.170 -0.002 0.000 0.263 312 I C 0.210 176.094 176.117 -0.388 0.000 1.130 312 I CA 0.420 61.285 61.300 -0.726 0.000 1.448 312 I CB 0.337 37.941 38.000 -0.660 0.000 1.222 312 I HN 0.501 nan 8.210 nan 0.000 0.453 313 N N 0.364 119.003 118.700 -0.101 0.000 2.446 313 N HA 0.463 5.202 4.740 -0.002 0.000 0.272 313 N C -1.392 174.163 175.510 0.075 0.000 1.127 313 N CA -0.550 52.443 53.050 -0.095 0.000 0.896 313 N CB 1.651 40.068 38.487 -0.116 0.000 1.658 313 N HN 0.098 nan 8.380 nan 0.000 0.483 314 F N -1.617 118.250 119.950 -0.140 0.000 2.817 314 F HA 0.611 5.137 4.527 -0.002 0.000 0.317 314 F C -1.227 174.476 175.800 -0.162 0.000 1.168 314 F CA -0.877 57.026 58.000 -0.163 0.000 0.911 314 F CB 1.052 39.911 39.000 -0.235 0.000 1.337 314 F HN 0.150 nan 8.300 nan 0.000 0.464 315 T N 2.087 116.667 114.554 0.044 0.000 2.788 315 T HA 0.358 4.707 4.350 -0.002 0.000 0.296 315 T C -0.339 174.305 174.700 -0.093 0.000 1.009 315 T CA 0.079 62.129 62.100 -0.084 0.000 0.949 315 T CB 0.833 69.658 68.868 -0.072 0.000 0.946 315 T HN 0.745 nan 8.240 nan 0.000 0.453 316 D N 1.380 121.645 120.400 -0.224 0.000 4.137 316 D HA -0.199 4.440 4.640 -0.002 0.000 0.214 316 D C -0.130 175.803 176.300 -0.610 0.000 1.236 316 D CA 2.070 55.752 54.000 -0.530 0.000 2.360 316 D CB -0.715 39.693 40.800 -0.654 0.000 1.205 316 D HN 0.517 nan 8.370 nan 0.000 0.406 317 F N 0.743 120.698 119.950 0.008 0.000 2.547 317 F HA 0.669 5.195 4.527 -0.002 0.000 0.316 317 F C 0.063 175.538 175.800 -0.540 0.000 1.121 317 F CA -0.897 56.988 58.000 -0.192 0.000 0.911 317 F CB 2.281 41.136 39.000 -0.242 0.000 1.179 317 F HN 0.129 nan 8.300 nan 0.000 0.443 318 A N 2.082 124.516 122.820 -0.643 0.000 2.311 318 A HA 0.809 5.128 4.320 -0.002 0.000 0.306 318 A C -0.722 176.680 177.584 -0.303 0.000 1.189 318 A CA -0.453 51.068 52.037 -0.861 0.000 0.791 318 A CB 1.172 18.662 19.000 -2.518 0.000 1.172 318 A HN 0.597 nan 8.150 nan 0.000 0.481 319 S N 0.476 116.185 115.700 0.016 0.000 2.548 319 S HA 0.812 5.281 4.470 -0.002 0.000 0.286 319 S C -1.260 173.357 174.600 0.028 0.000 1.098 319 S CA -0.390 57.787 58.200 -0.039 0.000 0.930 319 S CB 1.319 64.424 63.200 -0.158 0.000 1.070 319 S HN 0.947 nan 8.310 nan 0.000 0.480 320 Y N -0.062 120.230 120.300 -0.013 0.000 2.609 320 Y HA 0.832 5.381 4.550 -0.003 0.000 0.342 320 Y C -0.962 174.876 175.900 -0.103 0.000 1.058 320 Y CA -1.098 56.962 58.100 -0.066 0.000 1.055 320 Y CB 0.960 39.397 38.460 -0.038 0.000 1.292 320 Y HN 0.508 nan 8.280 nan 0.000 0.476 321 E N 1.267 121.538 120.200 0.118 0.000 2.234 321 E HA 0.522 4.870 4.350 -0.002 0.000 0.266 321 E C -1.560 175.089 176.600 0.082 0.000 0.877 321 E CA -1.267 55.136 56.400 0.004 0.000 0.758 321 E CB 2.955 32.633 29.700 -0.036 0.000 1.170 321 E HN 0.544 nan 8.360 nan 0.000 0.415 322 V N 3.599 123.531 119.914 0.030 0.000 2.427 322 V HA 0.141 4.259 4.120 -0.002 0.000 0.268 322 V C 0.197 176.333 176.094 0.070 0.000 1.046 322 V CA -0.455 61.856 62.300 0.018 0.000 0.970 322 V CB 0.460 32.299 31.823 0.026 0.000 1.001 322 V HN 0.454 nan 8.190 nan 0.000 0.476 323 V N 3.863 123.806 119.914 0.048 0.000 2.630 323 V HA 0.779 4.898 4.120 -0.002 0.000 0.305 323 V C -0.369 175.766 176.094 0.069 0.000 1.046 323 V CA -0.705 61.632 62.300 0.062 0.000 0.934 323 V CB 1.922 33.757 31.823 0.020 0.000 1.003 323 V HN 0.410 nan 8.190 nan 0.000 0.451 324 V N 3.518 123.463 119.914 0.051 0.000 2.376 324 V HA 0.462 4.581 4.120 -0.002 0.000 0.287 324 V C -0.264 175.821 176.094 -0.016 0.000 1.015 324 V CA -0.275 62.025 62.300 -0.000 0.000 0.834 324 V CB 0.629 32.412 31.823 -0.067 0.000 1.001 324 V HN 1.065 nan 8.190 nan 0.000 0.428 325 D N 3.837 124.225 120.400 -0.019 0.000 2.723 325 D HA -0.203 4.435 4.640 -0.002 0.000 0.236 325 D C 0.822 177.112 176.300 -0.016 0.000 1.138 325 D CA 1.341 55.327 54.000 -0.024 0.000 0.676 325 D CB -0.769 40.013 40.800 -0.031 0.000 1.069 325 D HN 1.048 nan 8.370 nan 0.000 0.430 326 E N -2.457 117.738 120.200 -0.009 0.000 3.286 326 E HA -0.291 4.058 4.350 -0.002 0.000 0.292 326 E C 0.363 176.961 176.600 -0.003 0.000 0.928 326 E CA 1.317 57.712 56.400 -0.008 0.000 0.982 326 E CB -0.712 28.980 29.700 -0.014 0.000 1.500 326 E HN 0.533 nan 8.360 nan 0.000 0.441 327 K N 1.175 121.579 120.400 0.006 0.000 2.307 327 K HA 0.369 4.688 4.320 -0.002 0.000 0.263 327 K C -2.793 173.833 176.600 0.043 0.000 0.973 327 K CA -2.451 53.845 56.287 0.015 0.000 0.846 327 K CB 1.282 33.788 32.500 0.010 0.000 1.100 327 K HN -0.294 nan 8.250 nan 0.000 0.438 328 P HA -0.048 nan 4.420 nan 0.000 0.262 328 P C -0.872 176.512 177.300 0.140 0.000 1.182 328 P CA 0.026 63.159 63.100 0.054 0.000 0.761 328 P CB 0.262 31.965 31.700 0.005 0.000 0.795 329 F N 4.527 124.457 119.950 -0.033 0.000 2.549 329 F HA 0.347 4.873 4.527 -0.002 0.000 0.275 329 F C -0.329 175.448 175.800 -0.037 0.000 0.990 329 F CA 0.681 58.665 58.000 -0.026 0.000 1.274 329 F CB 0.105 39.095 39.000 -0.016 0.000 1.064 329 F HN 0.051 nan 8.300 nan 0.000 0.715 330 L N 1.252 122.298 121.223 -0.295 0.000 2.354 330 L HA 0.543 4.882 4.340 -0.002 0.000 0.264 330 L C -0.987 175.729 176.870 -0.257 0.000 1.008 330 L CA -0.773 53.829 54.840 -0.397 0.000 0.819 330 L CB 2.129 43.902 42.059 -0.477 0.000 1.339 330 L HN 0.033 nan 8.230 nan 0.000 0.420 331 Q N 0.840 120.471 119.800 -0.282 0.000 2.359 331 Q HA 0.523 4.862 4.340 -0.002 0.000 0.274 331 Q C -1.948 173.821 176.000 -0.385 0.000 1.074 331 Q CA -0.506 55.108 55.803 -0.315 0.000 0.810 331 Q CB 2.861 31.469 28.738 -0.216 0.000 1.342 331 Q HN 0.725 nan 8.270 nan 0.000 0.427 332 c N 2.756 121.004 118.600 -0.588 0.000 2.364 332 c HA 0.804 5.372 4.570 -0.002 0.000 0.324 332 c C -0.914 173.012 174.090 -0.274 0.000 1.234 332 c CA 0.095 56.130 56.329 -0.490 0.000 1.417 332 c CB 0.934 42.980 42.510 -0.772 0.000 2.101 332 c HN 0.862 nan 8.230 nan 0.000 0.466 333 T N 6.243 120.742 114.554 -0.092 0.000 2.861 333 T HA 0.686 5.035 4.350 -0.002 0.000 0.287 333 T C -0.638 174.118 174.700 0.094 0.000 1.003 333 T CA -0.601 61.501 62.100 0.003 0.000 0.977 333 T CB 1.240 70.092 68.868 -0.026 0.000 0.996 333 T HN 0.670 nan 8.240 nan 0.000 0.448 334 R N 1.085 121.646 120.500 0.102 0.000 2.888 334 R HA 0.852 5.191 4.340 -0.002 0.000 0.264 334 R C -0.834 175.591 176.300 0.208 0.000 1.045 334 R CA -0.838 55.362 56.100 0.166 0.000 0.962 334 R CB 2.059 32.514 30.300 0.259 0.000 1.210 334 R HN 0.629 nan 8.270 nan 0.000 0.479 335 S N 0.139 116.042 115.700 0.338 0.000 2.632 335 S HA 0.715 5.184 4.470 -0.002 0.000 0.289 335 S C -0.845 173.929 174.600 0.290 0.000 1.115 335 S CA -0.675 57.727 58.200 0.335 0.000 0.889 335 S CB 2.100 65.438 63.200 0.231 0.000 1.116 335 S HN 0.539 nan 8.310 nan 0.000 0.486 336 I N 0.852 121.446 120.570 0.040 0.000 2.841 336 I HA 0.346 4.514 4.170 -0.002 0.000 0.298 336 I C -0.880 175.116 176.117 -0.202 0.000 1.304 336 I CA -0.491 60.701 61.300 -0.180 0.000 1.019 336 I CB 2.001 39.612 38.000 -0.649 0.000 1.282 336 I HN 0.698 nan 8.210 nan 0.000 0.432 337 E N 3.037 123.141 120.200 -0.160 0.000 2.374 337 E HA 0.247 4.596 4.350 -0.002 0.000 0.260 337 E C -0.744 175.757 176.600 -0.166 0.000 1.101 337 E CA -0.296 56.022 56.400 -0.136 0.000 0.907 337 E CB 1.042 30.689 29.700 -0.088 0.000 1.014 337 E HN 0.556 nan 8.360 nan 0.000 0.427 338 T N 1.790 116.261 114.554 -0.137 0.000 2.918 338 T HA 0.319 4.667 4.350 -0.002 0.000 0.302 338 T C 0.892 175.528 174.700 -0.107 0.000 1.045 338 T CA 0.533 62.555 62.100 -0.130 0.000 1.114 338 T CB 0.876 69.682 68.868 -0.103 0.000 0.965 338 T HN 0.795 nan 8.240 nan 0.000 0.540 339 G N 1.701 110.438 108.800 -0.106 0.000 2.189 339 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.267 339 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.267 339 G C 0.208 175.056 174.900 -0.087 0.000 0.975 339 G CA 0.751 45.801 45.100 -0.083 0.000 0.644 339 G HN 0.700 nan 8.290 nan 0.000 0.537 340 K N -0.137 120.193 120.400 -0.117 0.000 2.132 340 K HA 0.670 4.989 4.320 -0.002 0.000 0.241 340 K C -0.353 176.156 176.600 -0.151 0.000 1.000 340 K CA 0.144 56.363 56.287 -0.114 0.000 0.911 340 K CB 1.294 33.722 32.500 -0.120 0.000 1.093 340 K HN 0.114 nan 8.250 nan 0.000 0.460 341 T N 0.645 115.137 114.554 -0.104 0.000 2.921 341 T HA 0.297 4.646 4.350 -0.002 0.000 0.297 341 T C -1.722 172.978 174.700 -0.001 0.000 1.013 341 T CA -0.842 61.209 62.100 -0.082 0.000 0.990 341 T CB 0.830 69.720 68.868 0.037 0.000 1.023 341 T HN 0.531 nan 8.240 nan 0.000 0.447 342 N N 3.858 122.524 118.700 -0.057 0.000 2.531 342 N HA 0.329 5.068 4.740 -0.002 0.000 0.268 342 N C -1.800 173.875 175.510 0.274 0.000 1.023 342 N CA -0.481 52.632 53.050 0.104 0.000 0.896 342 N CB 0.419 38.896 38.487 -0.016 0.000 1.233 342 N HN 0.527 nan 8.380 nan 0.000 0.512 343 Y N 2.427 122.816 120.300 0.148 0.000 2.404 343 Y HA 0.408 4.957 4.550 -0.002 0.000 0.344 343 Y C 0.700 176.827 175.900 0.377 0.000 0.995 343 Y CA -0.364 57.877 58.100 0.236 0.000 1.201 343 Y CB 0.501 39.086 38.460 0.209 0.000 1.151 343 Y HN 0.434 nan 8.280 nan 0.000 0.517 344 N N 1.534 120.586 118.700 0.587 0.000 2.554 344 N HA 0.089 4.827 4.740 -0.002 0.000 0.271 344 N C -1.510 174.213 175.510 0.355 0.000 1.081 344 N CA -0.452 52.864 53.050 0.442 0.000 0.994 344 N CB 1.660 40.402 38.487 0.424 0.000 1.641 344 N HN 0.547 nan 8.380 nan 0.000 0.511 345 T N 0.500 115.159 114.554 0.174 0.000 2.729 345 T HA 0.316 4.665 4.350 -0.002 0.000 0.296 345 T C 0.353 175.065 174.700 0.021 0.000 0.928 345 T CA -0.519 61.599 62.100 0.030 0.000 1.045 345 T CB 0.069 68.902 68.868 -0.057 0.000 0.902 345 T HN 0.439 nan 8.240 nan 0.000 0.500 346 c N 6.159 124.699 118.600 -0.099 0.000 2.203 346 c HA 0.498 5.067 4.570 -0.002 0.000 0.325 346 c C -0.412 173.738 174.090 0.099 0.000 1.156 346 c CA -0.937 55.378 56.329 -0.023 0.000 1.597 346 c CB -1.923 40.479 42.510 -0.180 0.000 2.148 346 c HN 0.936 nan 8.230 nan 0.000 0.472 347 Y N 4.272 124.584 120.300 0.019 0.000 2.342 347 Y HA 0.621 5.170 4.550 -0.001 0.000 0.334 347 Y C 0.436 176.368 175.900 0.054 0.000 1.067 347 Y CA 0.343 58.480 58.100 0.061 0.000 1.128 347 Y CB 1.381 39.893 38.460 0.085 0.000 1.200 347 Y HN 0.616 nan 8.280 nan 0.000 0.464 348 T N 3.801 118.078 114.554 -0.463 0.000 2.843 348 T HA 0.871 5.220 4.350 -0.002 0.000 0.302 348 T C -1.873 172.531 174.700 -0.494 0.000 1.232 348 T CA -0.114 61.792 62.100 -0.325 0.000 1.009 348 T CB 1.062 69.783 68.868 -0.245 0.000 1.254 348 T HN 1.066 nan 8.240 nan 0.000 0.504 349 A N 0.550 123.238 122.820 -0.219 0.000 2.608 349 A HA 0.917 5.236 4.320 -0.002 0.000 0.292 349 A C -0.431 177.024 177.584 -0.214 0.000 1.066 349 A CA -0.127 51.770 52.037 -0.233 0.000 0.676 349 A CB 1.325 20.314 19.000 -0.019 0.000 1.277 349 A HN 1.566 nan 8.150 nan 0.000 0.413 350 G N -0.907 107.676 108.800 -0.363 0.000 2.616 350 G HA2 0.644 4.603 3.960 -0.002 0.000 0.294 350 G HA3 0.644 4.603 3.960 -0.002 0.000 0.294 350 G C -1.771 173.212 174.900 0.138 0.000 1.489 350 G CA 0.090 45.140 45.100 -0.084 0.000 0.836 350 G HN 1.753 nan 8.290 nan 0.000 0.527 351 V N 0.183 120.341 119.914 0.407 0.000 2.612 351 V HA 0.806 4.925 4.120 -0.002 0.000 0.301 351 V C 0.321 176.655 176.094 0.400 0.000 1.046 351 V CA 0.172 62.746 62.300 0.456 0.000 0.946 351 V CB 0.913 33.013 31.823 0.462 0.000 1.003 351 V HN 1.690 nan 8.190 nan 0.000 0.459 352 C N 4.955 124.400 119.300 0.241 0.000 3.321 352 C HA 0.663 5.122 4.460 -0.002 0.000 0.329 352 C C -1.052 173.981 174.990 0.073 0.000 1.394 352 C CA -1.268 57.773 59.018 0.039 0.000 1.291 352 C CB 0.701 28.199 27.740 -0.403 0.000 1.606 352 C HN 0.855 nan 8.230 nan 0.000 0.463 353 L N 1.653 122.888 121.223 0.019 0.000 2.309 353 L HA 0.764 5.103 4.340 -0.002 0.000 0.282 353 L C -0.403 176.490 176.870 0.038 0.000 1.036 353 L CA -0.394 54.482 54.840 0.060 0.000 0.806 353 L CB 1.118 43.197 42.059 0.033 0.000 1.220 353 L HN 0.620 nan 8.230 nan 0.000 0.429 354 L N 2.747 124.047 121.223 0.128 0.000 2.350 354 L HA 0.604 4.943 4.340 -0.002 0.000 0.260 354 L C -0.386 176.528 176.870 0.074 0.000 1.015 354 L CA -1.035 53.837 54.840 0.054 0.000 0.821 354 L CB 2.416 44.456 42.059 -0.032 0.000 1.370 354 L HN 0.512 nan 8.230 nan 0.000 0.416 355 K N 0.784 121.190 120.400 0.011 0.000 2.185 355 K HA 0.670 4.989 4.320 -0.002 0.000 0.240 355 K C -0.404 176.193 176.600 -0.005 0.000 0.983 355 K CA -0.702 55.593 56.287 0.013 0.000 0.873 355 K CB 1.973 34.471 32.500 -0.003 0.000 1.118 355 K HN 0.670 nan 8.250 nan 0.000 0.441 356 A N 1.036 123.857 122.820 0.001 0.000 2.483 356 A HA 0.110 4.428 4.320 -0.002 0.000 0.238 356 A C 0.467 178.038 177.584 -0.021 0.000 1.070 356 A CA 0.463 52.492 52.037 -0.013 0.000 0.770 356 A CB -0.154 18.843 19.000 -0.006 0.000 1.008 356 A HN 0.876 nan 8.150 nan 0.000 0.497 357 R N -1.103 119.382 120.500 -0.025 0.000 3.603 357 R HA -0.149 4.190 4.340 -0.002 0.000 0.479 357 R C 0.080 176.363 176.300 -0.028 0.000 0.745 357 R CA 1.610 57.702 56.100 -0.014 0.000 1.476 357 R CB -1.489 28.807 30.300 -0.007 0.000 2.147 357 R HN 0.915 nan 8.270 nan 0.000 0.447 358 Q N 1.724 121.494 119.800 -0.050 0.000 2.361 358 Q HA 0.161 4.499 4.340 -0.002 0.000 0.276 358 Q C -0.413 175.550 176.000 -0.062 0.000 1.022 358 Q CA 0.807 56.573 55.803 -0.062 0.000 0.898 358 Q CB 0.694 29.382 28.738 -0.083 0.000 1.246 358 Q HN 0.084 nan 8.270 nan 0.000 0.410 359 K N 2.725 123.097 120.400 -0.046 0.000 2.292 359 K HA 0.505 4.824 4.320 -0.002 0.000 0.257 359 K C -0.704 175.899 176.600 0.004 0.000 0.940 359 K CA -0.396 55.877 56.287 -0.023 0.000 0.811 359 K CB 1.318 33.790 32.500 -0.046 0.000 1.120 359 K HN 0.448 nan 8.250 nan 0.000 0.428 360 I N 1.936 122.536 120.570 0.051 0.000 2.460 360 I HA 0.643 4.812 4.170 -0.002 0.000 0.298 360 I C -0.306 175.946 176.117 0.226 0.000 0.989 360 I CA -0.757 60.623 61.300 0.134 0.000 1.173 360 I CB 1.915 40.017 38.000 0.169 0.000 1.338 360 I HN 0.613 nan 8.210 nan 0.000 0.456 361 A N 4.608 127.505 122.820 0.128 0.000 2.594 361 A HA 0.768 5.087 4.320 -0.002 0.000 0.295 361 A C -1.302 176.127 177.584 -0.258 0.000 1.071 361 A CA -0.557 51.477 52.037 -0.005 0.000 0.685 361 A CB 1.772 20.789 19.000 0.028 0.000 1.285 361 A HN 0.373 nan 8.150 nan 0.000 0.405 362 V N 1.987 121.649 119.914 -0.419 0.000 2.350 362 V HA 0.447 4.566 4.120 -0.002 0.000 0.276 362 V C 0.188 176.188 176.094 -0.156 0.000 1.028 362 V CA -0.347 61.720 62.300 -0.387 0.000 0.860 362 V CB 1.113 32.585 31.823 -0.585 0.000 0.990 362 V HN 0.816 nan 8.190 nan 0.000 0.453 363 K N 6.056 126.417 120.400 -0.065 0.000 2.339 363 K HA 0.489 4.808 4.320 -0.002 0.000 0.264 363 K C -0.493 176.115 176.600 0.013 0.000 0.986 363 K CA -0.796 55.472 56.287 -0.030 0.000 0.866 363 K CB 0.935 33.420 32.500 -0.025 0.000 1.103 363 K HN 0.482 nan 8.250 nan 0.000 0.441 364 M N 5.213 124.810 119.600 -0.005 0.000 2.227 364 M HA -0.007 4.472 4.480 -0.002 0.000 0.349 364 M C 1.284 177.560 176.300 -0.040 0.000 1.443 364 M CA 0.016 55.328 55.300 0.020 0.000 1.110 364 M CB 0.513 33.118 32.600 0.009 0.000 1.773 364 M HN 0.611 nan 8.290 nan 0.000 0.463 365 V N 1.694 121.536 119.914 -0.120 0.000 2.649 365 V HA 0.027 4.146 4.120 -0.002 0.000 0.248 365 V C 0.567 176.511 176.094 -0.249 0.000 1.054 365 V CA 0.899 63.053 62.300 -0.243 0.000 1.073 365 V CB -0.804 30.771 31.823 -0.414 0.000 0.699 365 V HN 0.821 nan 8.190 nan 0.000 0.463 366 H N -0.267 118.790 119.070 -0.022 0.000 2.467 366 H HA 0.744 5.299 4.556 -0.002 0.000 0.326 366 H C 1.123 176.439 175.328 -0.020 0.000 1.094 366 H CA -0.039 55.995 56.048 -0.023 0.000 1.253 366 H CB 1.955 31.691 29.762 -0.043 0.000 1.439 366 H HN 0.255 nan 8.280 nan 0.000 0.479 367 A N 2.280 125.174 122.820 0.123 0.000 1.968 367 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 367 A C 1.504 179.116 177.584 0.046 0.000 1.169 367 A CA 1.379 53.450 52.037 0.058 0.000 0.638 367 A CB -0.105 18.919 19.000 0.041 0.000 0.812 367 A HN 0.744 nan 8.150 nan 0.000 0.446 368 D N -0.488 119.946 120.400 0.056 0.000 2.325 368 D HA 0.197 4.836 4.640 -0.002 0.000 0.234 368 D C -0.011 176.318 176.300 0.048 0.000 1.122 368 D CA -0.058 53.962 54.000 0.034 0.000 0.850 368 D CB -0.292 40.519 40.800 0.018 0.000 0.921 368 D HN 0.419 nan 8.370 nan 0.000 0.513 369 I N 0.566 121.165 120.570 0.048 0.000 2.474 369 I HA 0.120 4.289 4.170 -0.002 0.000 0.287 369 I C 0.343 176.476 176.117 0.027 0.000 1.048 369 I CA -0.218 61.106 61.300 0.041 0.000 1.383 369 I CB 1.437 39.435 38.000 -0.004 0.000 1.412 369 I HN -0.171 nan 8.210 nan 0.000 0.531 370 S N 6.615 122.330 115.700 0.025 0.000 2.509 370 S HA 0.672 5.141 4.470 -0.002 0.000 0.297 370 S C -0.360 174.229 174.600 -0.018 0.000 1.118 370 S CA -0.528 57.660 58.200 -0.020 0.000 1.074 370 S CB 1.424 64.588 63.200 -0.060 0.000 1.038 370 S HN 0.325 nan 8.310 nan 0.000 0.498 371 I N 2.644 123.185 120.570 -0.049 0.000 2.545 371 I HA 0.345 4.513 4.170 -0.002 0.000 0.292 371 I C -0.333 175.715 176.117 -0.116 0.000 1.040 371 I CA -0.734 60.532 61.300 -0.056 0.000 1.068 371 I CB 1.758 39.736 38.000 -0.038 0.000 1.251 371 I HN 0.455 nan 8.210 nan 0.000 0.424 372 N N 6.838 125.443 118.700 -0.158 0.000 2.420 372 N HA 0.203 4.941 4.740 -0.002 0.000 0.249 372 N C -0.059 175.466 175.510 0.025 0.000 1.033 372 N CA -0.288 52.703 53.050 -0.098 0.000 0.944 372 N CB 1.019 39.379 38.487 -0.211 0.000 1.113 372 N HN 0.511 nan 8.380 nan 0.000 0.502 373 M N 1.427 121.018 119.600 -0.014 0.000 2.652 373 M HA 0.040 4.519 4.480 -0.002 0.000 0.226 373 M C 0.815 177.130 176.300 0.025 0.000 1.244 373 M CA -0.045 55.236 55.300 -0.033 0.000 0.986 373 M CB -1.691 30.839 32.600 -0.116 0.000 1.666 373 M HN 0.362 nan 8.290 nan 0.000 0.460 374 S N 1.619 117.375 115.700 0.093 0.000 2.560 374 S HA 0.029 4.498 4.470 -0.002 0.000 0.284 374 S C 1.510 176.144 174.600 0.056 0.000 1.327 374 S CA -0.105 58.141 58.200 0.077 0.000 1.055 374 S CB 0.868 64.159 63.200 0.152 0.000 0.868 374 S HN 0.646 nan 8.310 nan 0.000 0.506 375 K N 3.308 123.658 120.400 -0.082 0.000 2.152 375 K HA -0.153 4.166 4.320 -0.002 0.000 0.206 375 K C 0.957 177.580 176.600 0.038 0.000 1.048 375 K CA 1.626 57.868 56.287 -0.075 0.000 0.933 375 K CB -0.446 31.929 32.500 -0.208 0.000 0.721 375 K HN 0.751 nan 8.250 nan 0.000 0.447 376 H N 0.700 119.916 119.070 0.243 0.000 2.562 376 H HA 0.051 4.606 4.556 -0.002 0.000 0.267 376 H C 1.921 177.451 175.328 0.336 0.000 0.959 376 H CA 1.578 57.779 56.048 0.255 0.000 1.204 376 H CB 0.368 30.219 29.762 0.149 0.000 1.430 376 H HN 0.566 nan 8.280 nan 0.000 0.545 377 T N -2.394 112.359 114.554 0.331 0.000 3.023 377 T HA 0.092 4.441 4.350 -0.002 0.000 0.249 377 T C 0.874 175.637 174.700 0.106 0.000 1.050 377 T CA 0.122 62.317 62.100 0.159 0.000 1.088 377 T CB 0.122 68.985 68.868 -0.007 0.000 0.946 377 T HN -0.014 nan 8.240 nan 0.000 0.480 378 T N 3.069 117.733 114.554 0.183 0.000 2.815 378 T HA 0.668 5.017 4.350 -0.002 0.000 0.289 378 T C -1.323 173.554 174.700 0.295 0.000 1.000 378 T CA -0.744 61.398 62.100 0.071 0.000 0.958 378 T CB 0.762 69.677 68.868 0.079 0.000 0.944 378 T HN 0.446 nan 8.240 nan 0.000 0.442 379 F N 1.281 121.384 119.950 0.254 0.000 2.745 379 F HA 0.919 5.445 4.527 -0.002 0.000 0.316 379 F C -2.034 173.670 175.800 -0.160 0.000 1.155 379 F CA -2.077 55.969 58.000 0.077 0.000 0.937 379 F CB 1.378 40.367 39.000 -0.019 0.000 1.361 379 F HN 0.392 nan 8.300 nan 0.000 0.472 380 F N 0.770 120.436 119.950 -0.472 0.000 2.749 380 F HA 0.738 5.263 4.527 -0.002 0.000 0.339 380 F C -0.819 174.459 175.800 -0.870 0.000 1.211 380 F CA -0.922 56.594 58.000 -0.807 0.000 1.099 380 F CB 1.496 39.660 39.000 -1.394 0.000 1.359 380 F HN 1.043 nan 8.300 nan 0.000 0.549 381 G N 2.342 110.412 108.800 -1.217 0.000 2.727 381 G HA2 0.975 4.933 3.960 -0.002 0.000 0.289 381 G HA3 0.975 4.933 3.960 -0.002 0.000 0.289 381 G C -2.175 172.058 174.900 -1.112 0.000 1.418 381 G CA -0.403 43.905 45.100 -1.319 0.000 0.818 381 G HN 1.365 nan 8.290 nan 0.000 0.486 382 A N -0.851 121.613 122.820 -0.594 0.000 2.612 382 A HA 0.780 5.099 4.320 -0.002 0.000 0.293 382 A C -1.663 175.999 177.584 0.130 0.000 1.075 382 A CA -0.512 51.417 52.037 -0.180 0.000 0.680 382 A CB 1.171 19.992 19.000 -0.298 0.000 1.279 382 A HN 0.853 nan 8.150 nan 0.000 0.411 383 I N 0.925 121.742 120.570 0.412 0.000 2.478 383 I HA 0.407 4.575 4.170 -0.002 0.000 0.287 383 I C 0.168 176.510 176.117 0.374 0.000 1.042 383 I CA -0.396 61.143 61.300 0.397 0.000 1.067 383 I CB 2.032 40.240 38.000 0.346 0.000 1.233 383 I HN 0.739 nan 8.210 nan 0.000 0.431 384 R N 5.936 126.604 120.500 0.280 0.000 2.325 384 R HA 0.295 4.634 4.340 -0.002 0.000 0.323 384 R C 0.604 176.849 176.300 -0.091 0.000 1.177 384 R CA -0.156 55.849 56.100 -0.158 0.000 1.018 384 R CB 0.386 30.521 30.300 -0.276 0.000 1.070 384 R HN 0.743 nan 8.270 nan 0.000 0.495 385 L N 2.640 123.815 121.223 -0.080 0.000 2.201 385 L HA 0.082 4.421 4.340 -0.002 0.000 0.212 385 L C 1.310 178.138 176.870 -0.070 0.000 1.105 385 L CA 1.176 55.993 54.840 -0.038 0.000 0.775 385 L CB -0.154 41.901 42.059 -0.007 0.000 0.913 385 L HN 0.893 nan 8.230 nan 0.000 0.440 386 G N -1.716 107.008 108.800 -0.127 0.000 2.360 386 G HA2 0.078 4.037 3.960 -0.002 0.000 0.276 386 G HA3 0.078 4.037 3.960 -0.002 0.000 0.276 386 G C -1.431 173.388 174.900 -0.136 0.000 1.256 386 G CA -0.815 44.221 45.100 -0.108 0.000 0.890 386 G HN -0.178 nan 8.290 nan 0.000 0.486 387 E N -0.044 120.104 120.200 -0.087 0.000 2.392 387 E HA 0.517 4.865 4.350 -0.002 0.000 0.256 387 E C 0.518 177.083 176.600 -0.058 0.000 1.145 387 E CA 0.254 56.611 56.400 -0.072 0.000 0.929 387 E CB 1.479 31.153 29.700 -0.045 0.000 0.998 387 E HN 0.833 nan 8.360 nan 0.000 0.442 388 A N 2.444 125.241 122.820 -0.038 0.000 2.293 388 A HA 0.550 4.869 4.320 -0.002 0.000 0.302 388 A C -1.889 175.691 177.584 -0.007 0.000 1.119 388 A CA -1.098 50.931 52.037 -0.014 0.000 0.823 388 A CB -0.294 18.709 19.000 0.005 0.000 1.097 388 A HN 0.373 nan 8.150 nan 0.000 0.491 389 P HA 0.000 nan 4.420 nan 0.000 0.216 389 P CA 0.000 63.101 63.100 0.001 0.000 0.800 389 P CB 0.000 31.703 31.700 0.006 0.000 0.726