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 2fim_1_A DATA FIRST_RESID 238 DATA SEQUENCE PREFVLRPAP QGRTVRCRLT RDKXXXXXXX YPSYFLHLDT EKKVFLLAGR DATA SEQUENCE KRKRSKTANY LISIDPTNXX XXXXNFIGKL RSNLLGNRFT VFDNGQNPQR DATA SEQUENCE GYSTNVASLR QELAAVIYEX XXXXXXXXRR MTVIIPGMSA ENERVPIRPR DATA SEQUENCE NASDGLLVRW QNKTLESLIE LHNKPPVWND DSGSYTLNFQ GRVTQASVKN DATA SEQUENCE FQIVHADDPD YIVLQFGRVA EDAFTLDYRY PLCALQAFAI ALSSFD 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.379 177.300 0.132 0.000 1.155 238 P CA 0.000 63.167 63.100 0.112 0.000 0.800 238 P CB 0.000 31.744 31.700 0.073 0.000 0.726 239 R N 0.918 121.472 120.500 0.090 0.000 2.103 239 R HA -0.175 4.166 4.340 0.000 0.000 0.242 239 R C 2.043 178.379 176.300 0.059 0.000 1.142 239 R CA 2.164 58.302 56.100 0.062 0.000 0.960 239 R CB 0.042 30.372 30.300 0.050 0.000 0.858 239 R HN 0.484 nan 8.270 nan 0.000 0.439 240 E N -0.205 120.042 120.200 0.078 0.000 2.017 240 E HA -0.242 4.108 4.350 0.000 0.000 0.193 240 E C 1.850 178.504 176.600 0.090 0.000 0.997 240 E CA 1.410 57.854 56.400 0.072 0.000 0.804 240 E CB -0.399 29.350 29.700 0.081 0.000 0.757 240 E HN 0.361 nan 8.360 nan 0.000 0.448 241 F N 1.917 121.875 119.950 0.013 0.000 2.087 241 F HA -0.262 4.265 4.527 0.000 0.000 0.299 241 F C 2.362 178.172 175.800 0.016 0.000 1.100 241 F CA 2.353 60.366 58.000 0.021 0.000 1.226 241 F CB -0.392 38.618 39.000 0.018 0.000 0.983 241 F HN 0.058 nan 8.300 nan 0.000 0.479 242 V N -1.352 118.630 119.914 0.112 0.000 3.141 242 V HA -0.105 4.015 4.120 0.000 0.000 0.265 242 V C 1.638 177.669 176.094 -0.106 0.000 1.126 242 V CA 1.572 63.871 62.300 -0.002 0.000 1.141 242 V CB -0.842 30.990 31.823 0.016 0.000 0.743 242 V HN 0.417 nan 8.190 nan 0.000 0.492 243 L N -0.457 120.714 121.223 -0.087 0.000 2.640 243 L HA 0.369 4.709 4.340 0.000 0.000 0.230 243 L C 1.418 178.228 176.870 -0.100 0.000 1.123 243 L CA -0.043 54.743 54.840 -0.090 0.000 0.900 243 L CB -0.050 41.977 42.059 -0.053 0.000 1.146 243 L HN 0.192 nan 8.230 nan 0.000 0.484 244 R N 1.656 122.071 120.500 -0.142 0.000 2.297 244 R HA 0.308 4.648 4.340 0.000 0.000 0.308 244 R C -2.363 173.879 176.300 -0.096 0.000 1.029 244 R CA -1.698 54.333 56.100 -0.115 0.000 0.929 244 R CB 0.950 31.171 30.300 -0.131 0.000 1.046 244 R HN -0.194 nan 8.270 nan 0.000 0.461 245 P HA -0.052 nan 4.420 nan 0.000 0.265 245 P C -1.035 176.347 177.300 0.137 0.000 1.187 245 P CA 0.171 63.318 63.100 0.077 0.000 0.766 245 P CB 0.765 32.566 31.700 0.168 0.000 0.820 246 A N 5.496 128.446 122.820 0.216 0.000 2.498 246 A HA 0.310 4.630 4.320 0.000 0.000 0.239 246 A C -1.981 175.701 177.584 0.163 0.000 1.068 246 A CA -0.969 51.158 52.037 0.150 0.000 0.766 246 A CB -1.290 17.780 19.000 0.116 0.000 1.003 246 A HN 0.413 nan 8.150 nan 0.000 0.497 247 P HA 0.019 nan 4.420 nan 0.000 0.264 247 P C -0.464 176.838 177.300 0.003 0.000 1.183 247 P CA 0.304 63.416 63.100 0.019 0.000 0.763 247 P CB 0.264 31.970 31.700 0.010 0.000 0.807 248 Q N 1.431 121.167 119.800 -0.107 0.000 2.330 248 Q HA 0.259 4.599 4.340 0.000 0.000 0.279 248 Q C 1.388 177.376 176.000 -0.021 0.000 1.024 248 Q CA 1.061 56.788 55.803 -0.127 0.000 0.900 248 Q CB 0.008 28.569 28.738 -0.294 0.000 1.221 248 Q HN 0.874 nan 8.270 nan 0.000 0.396 249 G N 2.415 111.246 108.800 0.052 0.000 2.217 249 G HA2 -0.275 3.685 3.960 0.000 0.000 0.246 249 G HA3 -0.275 3.685 3.960 0.000 0.000 0.246 249 G C 0.200 175.125 174.900 0.041 0.000 0.990 249 G CA 0.037 45.170 45.100 0.055 0.000 0.627 249 G HN 0.522 nan 8.290 nan 0.000 0.522 250 R N 0.026 120.544 120.500 0.029 0.000 2.674 250 R HA 0.687 5.027 4.340 0.000 0.000 0.266 250 R C -0.640 175.638 176.300 -0.037 0.000 1.016 250 R CA -0.158 55.940 56.100 -0.004 0.000 1.062 250 R CB 1.230 31.524 30.300 -0.010 0.000 1.142 250 R HN 0.120 nan 8.270 nan 0.000 0.517 251 T N 0.998 115.509 114.554 -0.072 0.000 2.812 251 T HA 0.268 4.618 4.350 0.000 0.000 0.282 251 T C -0.667 173.926 174.700 -0.178 0.000 0.990 251 T CA -0.627 61.395 62.100 -0.129 0.000 0.960 251 T CB 1.581 70.393 68.868 -0.093 0.000 0.948 251 T HN 0.124 nan 8.240 nan 0.000 0.438 252 V N 5.023 124.714 119.914 -0.371 0.000 2.385 252 V HA 0.367 4.487 4.120 0.000 0.000 0.269 252 V C 0.457 176.389 176.094 -0.270 0.000 1.043 252 V CA -0.509 61.537 62.300 -0.423 0.000 0.906 252 V CB 0.363 31.643 31.823 -0.904 0.000 0.995 252 V HN 0.671 nan 8.190 nan 0.000 0.467 253 R N 3.677 124.129 120.500 -0.080 0.000 2.295 253 R HA 0.683 5.023 4.340 0.000 0.000 0.324 253 R C -1.033 175.308 176.300 0.069 0.000 0.968 253 R CA -0.340 55.764 56.100 0.006 0.000 0.837 253 R CB 1.427 31.732 30.300 0.008 0.000 1.133 253 R HN 0.706 nan 8.270 nan 0.000 0.450 254 C N 1.344 120.722 119.300 0.130 0.000 2.971 254 C HA 0.598 5.058 4.460 0.000 0.000 0.310 254 C C -0.322 174.779 174.990 0.185 0.000 1.285 254 C CA -1.006 58.115 59.018 0.173 0.000 1.593 254 C CB 2.006 29.886 27.740 0.233 0.000 2.076 254 C HN 0.816 nan 8.230 nan 0.000 0.472 255 R N 1.145 121.769 120.500 0.207 0.000 2.480 255 R HA 0.723 5.063 4.340 0.000 0.000 0.306 255 R C -1.763 174.733 176.300 0.326 0.000 0.958 255 R CA -0.466 55.772 56.100 0.230 0.000 0.861 255 R CB 0.951 31.350 30.300 0.165 0.000 1.171 255 R HN 0.869 nan 8.270 nan 0.000 0.445 256 L N 4.756 126.227 121.223 0.413 0.000 2.272 256 L HA 0.501 4.841 4.340 0.000 0.000 0.289 256 L C -0.808 176.410 176.870 0.581 0.000 1.032 256 L CA -0.231 54.931 54.840 0.538 0.000 0.810 256 L CB 1.668 44.115 42.059 0.647 0.000 1.205 256 L HN 0.869 nan 8.230 nan 0.000 0.422 257 T N 1.641 116.528 114.554 0.555 0.000 2.908 257 T HA 0.529 4.879 4.350 0.000 0.000 0.290 257 T C -0.563 174.413 174.700 0.461 0.000 1.034 257 T CA -0.914 61.480 62.100 0.490 0.000 1.010 257 T CB 1.967 71.057 68.868 0.371 0.000 1.068 257 T HN 0.657 nan 8.240 nan 0.000 0.481 258 R N 1.463 122.150 120.500 0.312 0.000 2.437 258 R HA 0.416 4.756 4.340 0.000 0.000 0.310 258 R C -1.307 175.025 176.300 0.053 0.000 0.955 258 R CA -0.596 55.506 56.100 0.004 0.000 0.851 258 R CB 0.918 31.186 30.300 -0.053 0.000 1.161 258 R HN 0.865 nan 8.270 nan 0.000 0.446 259 D N 4.637 125.062 120.400 0.041 0.000 2.380 259 D HA 0.185 4.825 4.640 0.000 0.000 0.230 259 D C -0.729 175.550 176.300 -0.035 0.000 1.154 259 D CA -0.183 53.865 54.000 0.080 0.000 0.859 259 D CB 1.052 41.992 40.800 0.233 0.000 1.045 259 D HN 0.273 nan 8.370 nan 0.000 0.495 269 P HA 0.429 nan 4.420 nan 0.000 0.278 269 P C -0.539 176.634 177.300 -0.212 0.000 1.258 269 P CA -0.443 62.576 63.100 -0.134 0.000 0.811 269 P CB 1.812 33.336 31.700 -0.293 0.000 1.063 270 S N 0.141 115.667 115.700 -0.291 0.000 2.565 270 S HA 0.550 5.020 4.470 0.000 0.000 0.290 270 S C -0.882 173.296 174.600 -0.703 0.000 1.150 270 S CA -0.156 57.849 58.200 -0.325 0.000 1.058 270 S CB 0.150 63.271 63.200 -0.131 0.000 1.032 270 S HN 0.305 nan 8.310 nan 0.000 0.510 271 Y N 1.000 121.000 120.300 -0.500 0.000 2.499 271 Y HA 0.660 5.210 4.550 0.000 0.000 0.347 271 Y C -0.687 174.923 175.900 -0.483 0.000 0.987 271 Y CA -0.919 56.995 58.100 -0.310 0.000 1.044 271 Y CB 1.294 39.702 38.460 -0.087 0.000 1.245 271 Y HN 0.542 nan 8.280 nan 0.000 0.461 272 F N 2.540 122.788 119.950 0.496 0.000 2.578 272 F HA 0.579 5.106 4.527 0.000 0.000 0.311 272 F C -1.213 174.710 175.800 0.204 0.000 1.094 272 F CA -0.885 57.311 58.000 0.326 0.000 0.923 272 F CB 1.827 41.057 39.000 0.383 0.000 1.230 272 F HN 0.216 nan 8.300 nan 0.000 0.450 273 L N 3.311 124.496 121.223 -0.063 0.000 2.356 273 L HA 0.632 4.972 4.340 0.000 0.000 0.277 273 L C -1.351 175.341 176.870 -0.296 0.000 0.996 273 L CA -0.220 54.532 54.840 -0.147 0.000 0.822 273 L CB 0.983 42.735 42.059 -0.512 0.000 1.256 273 L HN 0.604 nan 8.230 nan 0.000 0.413 274 H N 3.555 122.631 119.070 0.010 0.000 2.679 274 H HA 0.538 5.095 4.556 0.000 0.000 0.367 274 H C -0.708 174.635 175.328 0.025 0.000 1.162 274 H CA -0.699 55.351 56.048 0.003 0.000 1.181 274 H CB 1.803 31.608 29.762 0.071 0.000 1.693 274 H HN 0.519 nan 8.280 nan 0.000 0.538 275 L N 1.198 122.492 121.223 0.118 0.000 2.485 275 L HA -0.010 4.330 4.340 0.000 0.000 0.275 275 L C 0.292 177.223 176.870 0.102 0.000 1.207 275 L CA 0.287 55.179 54.840 0.087 0.000 0.855 275 L CB 0.321 42.389 42.059 0.015 0.000 1.114 275 L HN 0.705 nan 8.230 nan 0.000 0.485 276 D N 1.822 122.271 120.400 0.081 0.000 2.741 276 D HA 0.119 4.759 4.640 0.000 0.000 0.233 276 D C -0.061 176.260 176.300 0.034 0.000 1.160 276 D CA 0.063 54.101 54.000 0.064 0.000 1.003 276 D CB 0.266 41.105 40.800 0.065 0.000 1.064 276 D HN 0.464 nan 8.370 nan 0.000 0.503 277 T N -0.318 114.253 114.554 0.029 0.000 2.883 277 T HA 0.234 4.584 4.350 0.000 0.000 0.284 277 T C 1.200 175.904 174.700 0.006 0.000 1.041 277 T CA -0.533 61.576 62.100 0.014 0.000 1.007 277 T CB 1.125 69.999 68.868 0.009 0.000 1.220 277 T HN -0.026 nan 8.240 nan 0.000 0.552 278 E N 0.953 121.153 120.200 -0.000 0.000 2.047 278 E HA -0.021 4.329 4.350 0.000 0.000 0.191 278 E C 0.369 176.963 176.600 -0.009 0.000 0.987 278 E CA 1.148 57.544 56.400 -0.006 0.000 0.799 278 E CB -0.598 29.098 29.700 -0.007 0.000 0.752 278 E HN 0.544 nan 8.360 nan 0.000 0.449 279 K N 1.992 122.389 120.400 -0.005 0.000 2.258 279 K HA 0.338 4.658 4.320 0.000 0.000 0.284 279 K C -0.362 176.243 176.600 0.007 0.000 1.051 279 K CA -0.483 55.803 56.287 -0.003 0.000 0.923 279 K CB 0.740 33.240 32.500 0.001 0.000 1.046 279 K HN -0.298 nan 8.250 nan 0.000 0.474 280 K N 1.355 121.751 120.400 -0.007 0.000 2.436 280 K HA 0.202 4.522 4.320 0.000 0.000 0.275 280 K C -0.575 176.106 176.600 0.135 0.000 0.999 280 K CA -0.155 56.145 56.287 0.021 0.000 0.980 280 K CB 0.618 33.016 32.500 -0.170 0.000 0.919 280 K HN 0.408 nan 8.250 nan 0.000 0.484 281 V N 4.554 124.596 119.914 0.212 0.000 2.483 281 V HA 0.241 4.361 4.120 0.000 0.000 0.297 281 V C -0.847 175.363 176.094 0.193 0.000 1.027 281 V CA -0.899 61.506 62.300 0.174 0.000 0.855 281 V CB 0.874 32.714 31.823 0.028 0.000 0.995 281 V HN 0.607 nan 8.190 nan 0.000 0.424 282 F N 4.963 124.914 119.950 0.001 0.000 2.443 282 F HA 0.464 4.991 4.527 0.000 0.000 0.353 282 F C 0.586 176.252 175.800 -0.223 0.000 1.101 282 F CA 0.160 57.973 58.000 -0.311 0.000 1.226 282 F CB 0.721 39.590 39.000 -0.219 0.000 1.140 282 F HN 0.423 nan 8.300 nan 0.000 0.557 283 L N 4.340 124.796 121.223 -1.279 0.000 2.590 283 L HA 0.349 4.689 4.340 0.000 0.000 0.181 283 L C -0.450 175.661 176.870 -1.265 0.000 1.134 283 L CA -0.037 54.248 54.840 -0.927 0.000 0.850 283 L CB -0.018 41.759 42.059 -0.471 0.000 1.172 283 L HN 0.447 nan 8.230 nan 0.000 0.498 284 L N -0.759 119.619 121.223 -1.408 0.000 2.424 284 L HA 0.752 5.092 4.340 0.000 0.000 0.258 284 L C -1.102 175.464 176.870 -0.507 0.000 0.995 284 L CA -0.560 53.769 54.840 -0.851 0.000 0.821 284 L CB 2.350 43.844 42.059 -0.943 0.000 1.383 284 L HN -0.010 nan 8.230 nan 0.000 0.410 285 A N 0.718 123.582 122.820 0.074 0.000 2.401 285 A HA 0.981 5.301 4.320 0.000 0.000 0.310 285 A C -0.550 177.230 177.584 0.327 0.000 1.075 285 A CA -0.304 51.889 52.037 0.259 0.000 0.746 285 A CB 1.931 21.195 19.000 0.440 0.000 1.277 285 A HN 0.769 nan 8.150 nan 0.000 0.425 286 G N 0.080 109.078 108.800 0.331 0.000 2.706 286 G HA2 0.656 4.617 3.960 0.000 0.000 0.297 286 G HA3 0.656 4.617 3.960 0.000 0.000 0.297 286 G C -1.181 173.903 174.900 0.306 0.000 1.403 286 G CA -0.606 44.708 45.100 0.357 0.000 0.954 286 G HN 0.916 nan 8.290 nan 0.000 0.500 287 R N 0.612 121.303 120.500 0.319 0.000 2.594 287 R HA 0.428 4.768 4.340 0.000 0.000 0.265 287 R C -1.077 175.290 176.300 0.112 0.000 1.070 287 R CA -0.868 55.381 56.100 0.249 0.000 0.909 287 R CB 1.826 32.200 30.300 0.123 0.000 1.243 287 R HN 0.506 nan 8.270 nan 0.000 0.455 288 K N 2.894 123.229 120.400 -0.108 0.000 2.368 288 K HA 0.176 4.496 4.320 0.000 0.000 0.282 288 K C -0.431 176.018 176.600 -0.253 0.000 1.035 288 K CA -0.138 55.899 56.287 -0.416 0.000 0.973 288 K CB 0.673 32.932 32.500 -0.402 0.000 0.957 288 K HN 0.446 nan 8.250 nan 0.000 0.474 289 R N 3.507 123.863 120.500 -0.240 0.000 2.543 289 R HA 0.030 4.370 4.340 0.000 0.000 0.277 289 R C 0.903 176.937 176.300 -0.443 0.000 1.074 289 R CA -0.120 55.831 56.100 -0.249 0.000 1.076 289 R CB 0.622 30.837 30.300 -0.142 0.000 0.993 289 R HN 0.626 nan 8.270 nan 0.000 0.459 290 K N 1.659 121.753 120.400 -0.511 0.000 2.155 290 K HA -0.114 4.206 4.320 0.000 0.000 0.203 290 K C 1.322 177.721 176.600 -0.334 0.000 1.052 290 K CA 1.009 56.887 56.287 -0.683 0.000 0.948 290 K CB 0.172 32.382 32.500 -0.483 0.000 0.728 290 K HN 0.375 nan 8.250 nan 0.000 0.448 291 R N 1.235 121.613 120.500 -0.203 0.000 2.767 291 R HA 0.131 4.471 4.340 0.000 0.000 0.377 291 R C -0.721 175.533 176.300 -0.077 0.000 1.151 291 R CA -0.031 56.003 56.100 -0.110 0.000 1.046 291 R CB 0.603 30.851 30.300 -0.088 0.000 1.404 291 R HN -0.106 nan 8.270 nan 0.000 0.580 292 S N -0.014 115.641 115.700 -0.076 0.000 2.617 292 S HA 0.160 4.630 4.470 0.000 0.000 0.283 292 S C 0.998 175.589 174.600 -0.016 0.000 1.189 292 S CA -0.619 57.556 58.200 -0.041 0.000 1.036 292 S CB 1.847 65.024 63.200 -0.039 0.000 1.014 292 S HN 0.494 nan 8.310 nan 0.000 0.522 293 K N 1.292 121.687 120.400 -0.008 0.000 2.103 293 K HA -0.016 4.304 4.320 0.000 0.000 0.204 293 K C 0.724 177.328 176.600 0.007 0.000 1.052 293 K CA 1.462 57.749 56.287 0.000 0.000 0.945 293 K CB -0.229 32.269 32.500 -0.002 0.000 0.722 293 K HN 0.752 nan 8.250 nan 0.000 0.443 294 T N -2.747 111.812 114.554 0.008 0.000 2.888 294 T HA 0.660 5.010 4.350 0.000 0.000 0.288 294 T C -0.515 174.204 174.700 0.030 0.000 1.063 294 T CA -0.756 61.351 62.100 0.012 0.000 1.010 294 T CB 1.513 70.375 68.868 -0.009 0.000 1.214 294 T HN 0.165 nan 8.240 nan 0.000 0.533 295 A N 1.773 124.626 122.820 0.054 0.000 2.546 295 A HA 0.386 4.706 4.320 0.000 0.000 0.243 295 A C 0.409 178.073 177.584 0.133 0.000 1.063 295 A CA -0.176 51.921 52.037 0.100 0.000 0.757 295 A CB -0.750 18.391 19.000 0.236 0.000 0.991 295 A HN 0.814 nan 8.150 nan 0.000 0.503 296 N N 1.895 120.630 118.700 0.059 0.000 2.519 296 N HA 0.308 5.048 4.740 0.000 0.000 0.291 296 N C -2.120 173.425 175.510 0.060 0.000 1.107 296 N CA -0.158 52.968 53.050 0.125 0.000 0.904 296 N CB 1.136 39.661 38.487 0.065 0.000 1.500 296 N HN 0.593 nan 8.380 nan 0.000 0.510 297 Y N 2.497 122.861 120.300 0.107 0.000 2.341 297 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 297 Y C 0.552 176.528 175.900 0.127 0.000 1.014 297 Y CA -0.751 57.401 58.100 0.087 0.000 1.111 297 Y CB 1.724 40.194 38.460 0.016 0.000 1.194 297 Y HN 0.188 nan 8.280 nan 0.000 0.462 298 L N 5.116 126.507 121.223 0.281 0.000 2.334 298 L HA 0.515 4.855 4.340 0.000 0.000 0.277 298 L C -0.541 176.520 176.870 0.319 0.000 1.075 298 L CA -0.545 54.484 54.840 0.316 0.000 0.804 298 L CB 1.098 43.304 42.059 0.245 0.000 1.174 298 L HN 0.563 nan 8.230 nan 0.000 0.438 299 I N 2.130 122.892 120.570 0.320 0.000 2.466 299 I HA 0.371 4.541 4.170 0.000 0.000 0.289 299 I C -0.185 176.052 176.117 0.200 0.000 1.026 299 I CA -0.165 61.290 61.300 0.259 0.000 1.078 299 I CB 2.103 40.229 38.000 0.210 0.000 1.249 299 I HN 0.652 nan 8.210 nan 0.000 0.429 300 S N 5.553 121.383 115.700 0.216 0.000 2.632 300 S HA 0.604 5.074 4.470 0.000 0.000 0.289 300 S C 0.145 174.866 174.600 0.202 0.000 1.115 300 S CA -0.877 57.438 58.200 0.191 0.000 0.889 300 S CB 1.838 65.180 63.200 0.236 0.000 1.116 300 S HN 0.672 nan 8.310 nan 0.000 0.486 301 I N -1.552 119.132 120.570 0.190 0.000 3.812 301 I HA 0.463 4.633 4.170 0.000 0.000 0.319 301 I C -0.364 175.985 176.117 0.388 0.000 1.353 301 I CA 0.030 61.501 61.300 0.285 0.000 1.170 301 I CB -0.463 37.634 38.000 0.161 0.000 1.057 301 I HN 0.445 nan 8.210 nan 0.000 0.411 302 D N 2.372 122.935 120.400 0.272 0.000 2.736 302 D HA 0.286 4.926 4.640 0.000 0.000 0.243 302 D C -2.178 174.138 176.300 0.026 0.000 1.304 302 D CA -1.837 52.195 54.000 0.053 0.000 0.934 302 D CB 2.682 43.516 40.800 0.058 0.000 1.382 302 D HN -0.105 nan 8.370 nan 0.000 0.571 303 P HA -0.027 nan 4.420 nan 0.000 0.236 303 P C 1.098 178.458 177.300 0.099 0.000 1.177 303 P CA 0.682 63.818 63.100 0.059 0.000 0.773 303 P CB 0.080 31.722 31.700 -0.096 0.000 0.878 304 T N -4.970 109.584 114.554 0.001 0.000 3.088 304 T HA 0.075 4.425 4.350 0.000 0.000 0.259 304 T C 0.834 175.564 174.700 0.050 0.000 1.122 304 T CA 0.137 62.251 62.100 0.023 0.000 1.095 304 T CB -0.307 68.551 68.868 -0.016 0.000 0.930 304 T HN -0.031 nan 8.240 nan 0.000 0.508 313 F N 2.142 122.132 119.950 0.067 0.000 2.571 313 F HA 0.210 4.737 4.527 0.000 0.000 0.384 313 F C 0.919 176.761 175.800 0.071 0.000 1.058 313 F CA 0.199 58.242 58.000 0.071 0.000 1.200 313 F CB 0.469 39.503 39.000 0.056 0.000 1.077 313 F HN 0.066 nan 8.300 nan 0.000 0.558 314 I N 3.784 123.972 120.570 -0.636 0.000 4.471 314 I HA 0.497 4.667 4.170 0.000 0.000 0.326 314 I C 0.585 176.362 176.117 -0.568 0.000 1.300 314 I CA 0.592 61.599 61.300 -0.490 0.000 1.237 314 I CB 0.356 38.256 38.000 -0.167 0.000 1.195 314 I HN 0.739 nan 8.210 nan 0.000 0.427 315 G N 0.575 108.983 108.800 -0.653 0.000 2.430 315 G HA2 0.453 4.413 3.960 0.000 0.000 0.300 315 G HA3 0.453 4.413 3.960 0.000 0.000 0.300 315 G C -1.833 173.077 174.900 0.016 0.000 1.330 315 G CA -0.577 44.343 45.100 -0.299 0.000 0.813 315 G HN 0.130 nan 8.290 nan 0.000 0.487 316 K N -1.523 118.989 120.400 0.187 0.000 2.536 316 K HA 0.798 5.118 4.320 0.000 0.000 0.269 316 K C -2.127 174.623 176.600 0.250 0.000 0.965 316 K CA -1.026 55.439 56.287 0.296 0.000 0.860 316 K CB 2.545 35.282 32.500 0.394 0.000 1.423 316 K HN 0.849 nan 8.250 nan 0.000 0.438 317 L N 1.370 122.743 121.223 0.249 0.000 2.376 317 L HA 0.525 4.866 4.340 0.000 0.000 0.275 317 L C -1.234 175.835 176.870 0.331 0.000 0.987 317 L CA -0.342 54.621 54.840 0.206 0.000 0.828 317 L CB 1.802 43.878 42.059 0.029 0.000 1.249 317 L HN 0.803 nan 8.230 nan 0.000 0.409 318 R N 3.469 124.154 120.500 0.309 0.000 2.513 318 R HA 0.595 4.935 4.340 0.000 0.000 0.301 318 R C -0.952 175.434 176.300 0.143 0.000 0.968 318 R CA -0.308 55.950 56.100 0.264 0.000 0.872 318 R CB 1.782 32.276 30.300 0.323 0.000 1.177 318 R HN 0.777 nan 8.270 nan 0.000 0.444 319 S N 2.942 118.648 115.700 0.010 0.000 2.632 319 S HA 0.193 4.663 4.470 0.000 0.000 0.271 319 S C 0.065 174.536 174.600 -0.215 0.000 1.260 319 S CA -0.813 57.151 58.200 -0.393 0.000 1.010 319 S CB 0.726 63.644 63.200 -0.470 0.000 0.965 319 S HN 0.785 nan 8.310 nan 0.000 0.534 320 N N 2.442 120.972 118.700 -0.284 0.000 2.327 320 N HA 0.045 4.785 4.740 0.000 0.000 0.257 320 N C 1.080 176.521 175.510 -0.115 0.000 1.281 320 N CA -0.624 52.341 53.050 -0.141 0.000 0.942 320 N CB -0.324 38.095 38.487 -0.114 0.000 1.199 320 N HN 0.525 nan 8.380 nan 0.000 0.532 321 L N -0.222 120.965 121.223 -0.060 0.000 2.013 321 L HA -0.089 4.251 4.340 0.000 0.000 0.212 321 L C 2.037 178.883 176.870 -0.040 0.000 1.073 321 L CA 1.667 56.484 54.840 -0.038 0.000 0.753 321 L CB -0.697 41.350 42.059 -0.019 0.000 0.890 321 L HN 0.621 nan 8.230 nan 0.000 0.432 322 L N -1.122 120.075 121.223 -0.044 0.000 2.291 322 L HA 0.095 4.435 4.340 0.000 0.000 0.214 322 L C 1.727 178.573 176.870 -0.040 0.000 1.120 322 L CA 0.783 55.606 54.840 -0.028 0.000 0.799 322 L CB -0.938 41.114 42.059 -0.012 0.000 0.925 322 L HN 0.602 nan 8.230 nan 0.000 0.446 323 G N 1.159 109.899 108.800 -0.101 0.000 2.132 323 G HA2 -0.277 3.683 3.960 0.000 0.000 0.234 323 G HA3 -0.277 3.683 3.960 0.000 0.000 0.234 323 G C 0.449 175.291 174.900 -0.097 0.000 0.989 323 G CA 0.533 45.554 45.100 -0.132 0.000 0.676 323 G HN 0.559 nan 8.290 nan 0.000 0.522 324 N N -0.654 118.005 118.700 -0.069 0.000 2.171 324 N HA 0.151 4.891 4.740 0.000 0.000 0.212 324 N C 0.513 176.114 175.510 0.152 0.000 1.184 324 N CA -0.079 53.043 53.050 0.120 0.000 0.888 324 N CB 0.396 38.952 38.487 0.115 0.000 1.038 324 N HN 0.546 nan 8.380 nan 0.000 0.517 325 R N -0.046 120.374 120.500 -0.134 0.000 2.621 325 R HA 0.471 4.812 4.340 0.000 0.000 0.284 325 R C -1.501 174.560 176.300 -0.398 0.000 0.998 325 R CA -0.526 55.513 56.100 -0.102 0.000 0.895 325 R CB 1.501 31.757 30.300 -0.073 0.000 1.195 325 R HN -0.063 nan 8.270 nan 0.000 0.450 326 F N -0.095 119.831 119.950 -0.040 0.000 2.576 326 F HA 0.473 5.000 4.527 0.000 0.000 0.313 326 F C 0.161 175.877 175.800 -0.140 0.000 1.078 326 F CA -0.745 57.222 58.000 -0.055 0.000 0.921 326 F CB 2.792 41.764 39.000 -0.047 0.000 1.232 326 F HN 0.229 nan 8.300 nan 0.000 0.459 327 T N 2.138 116.694 114.554 0.003 0.000 2.841 327 T HA 0.587 4.937 4.350 0.000 0.000 0.283 327 T C -0.936 173.579 174.700 -0.309 0.000 1.000 327 T CA -0.674 61.270 62.100 -0.260 0.000 0.977 327 T CB 1.817 70.419 68.868 -0.444 0.000 0.979 327 T HN 0.265 nan 8.240 nan 0.000 0.446 328 V N 3.861 123.538 119.914 -0.395 0.000 2.370 328 V HA 0.553 4.673 4.120 0.000 0.000 0.283 328 V C -0.822 175.012 176.094 -0.434 0.000 1.023 328 V CA -0.783 61.341 62.300 -0.293 0.000 0.857 328 V CB 0.245 31.949 31.823 -0.199 0.000 0.985 328 V HN 0.732 nan 8.190 nan 0.000 0.443 329 F N 2.932 122.884 119.950 0.004 0.000 2.470 329 F HA 0.526 5.053 4.527 0.000 0.000 0.329 329 F C 0.754 176.535 175.800 -0.033 0.000 1.072 329 F CA -1.012 56.989 58.000 0.002 0.000 0.989 329 F CB 1.131 40.157 39.000 0.043 0.000 1.193 329 F HN 0.673 nan 8.300 nan 0.000 0.481 330 D N 0.296 120.788 120.400 0.153 0.000 2.289 330 D HA -0.045 4.595 4.640 0.000 0.000 0.266 330 D C 0.567 176.860 176.300 -0.011 0.000 1.243 330 D CA -0.142 53.869 54.000 0.019 0.000 1.019 330 D CB -0.010 40.792 40.800 0.004 0.000 1.126 330 D HN 0.501 nan 8.370 nan 0.000 0.541 331 N N -1.739 116.896 118.700 -0.108 0.000 2.314 331 N HA 0.144 4.885 4.740 0.000 0.000 0.200 331 N C 0.758 176.368 175.510 0.168 0.000 1.135 331 N CA -0.199 52.803 53.050 -0.080 0.000 0.835 331 N CB -0.147 38.164 38.487 -0.292 0.000 0.989 331 N HN 0.444 nan 8.380 nan 0.000 0.478 332 G N -0.136 108.725 108.800 0.101 0.000 2.653 332 G HA2 0.205 4.165 3.960 0.000 0.000 0.265 332 G HA3 0.205 4.165 3.960 0.000 0.000 0.265 332 G C -0.144 174.796 174.900 0.065 0.000 1.237 332 G CA -0.463 44.684 45.100 0.080 0.000 0.946 332 G HN 0.156 nan 8.290 nan 0.000 0.522 333 Q N 0.284 120.101 119.800 0.028 0.000 2.327 333 Q HA 0.089 4.429 4.340 0.000 0.000 0.254 333 Q C 0.038 176.010 176.000 -0.047 0.000 0.952 333 Q CA -0.633 55.167 55.803 -0.004 0.000 0.884 333 Q CB 0.841 29.577 28.738 -0.003 0.000 1.224 333 Q HN 0.554 nan 8.270 nan 0.000 0.422 334 N N 3.928 122.581 118.700 -0.078 0.000 2.452 334 N HA 0.045 4.785 4.740 0.000 0.000 0.266 334 N C -1.735 173.748 175.510 -0.044 0.000 1.175 334 N CA -1.552 51.433 53.050 -0.108 0.000 0.945 334 N CB 0.827 39.232 38.487 -0.136 0.000 1.063 334 N HN 0.216 nan 8.380 nan 0.000 0.472 335 P HA -0.105 nan 4.420 nan 0.000 0.222 335 P C 0.544 177.890 177.300 0.077 0.000 1.147 335 P CA 0.955 64.067 63.100 0.021 0.000 0.790 335 P CB 0.512 32.228 31.700 0.025 0.000 0.780 336 Q N -0.382 119.444 119.800 0.044 0.000 2.297 336 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 336 Q C 2.096 178.118 176.000 0.035 0.000 0.962 336 Q CA 0.979 56.810 55.803 0.047 0.000 0.879 336 Q CB -0.490 28.258 28.738 0.016 0.000 0.947 336 Q HN 0.377 nan 8.270 nan 0.000 0.462 337 R N -0.574 119.938 120.500 0.020 0.000 2.246 337 R HA 0.209 4.549 4.340 0.000 0.000 0.199 337 R C 0.365 176.682 176.300 0.028 0.000 0.984 337 R CA 0.845 56.951 56.100 0.011 0.000 1.015 337 R CB 0.626 30.919 30.300 -0.012 0.000 0.930 337 R HN 0.111 nan 8.270 nan 0.000 0.475 338 G N -0.012 108.820 108.800 0.053 0.000 2.107 338 G HA2 0.076 4.036 3.960 0.000 0.000 0.297 338 G HA3 0.076 4.036 3.960 0.000 0.000 0.297 338 G C -0.810 174.153 174.900 0.104 0.000 1.543 338 G CA -0.578 44.563 45.100 0.067 0.000 1.115 338 G HN 0.052 nan 8.290 nan 0.000 0.550 339 Y N 1.910 122.205 120.300 -0.007 0.000 2.509 339 Y HA 0.072 4.622 4.550 0.000 0.000 0.293 339 Y C 2.221 178.121 175.900 -0.001 0.000 1.133 339 Y CA 1.636 59.734 58.100 -0.003 0.000 1.283 339 Y CB 0.711 39.170 38.460 -0.003 0.000 1.001 339 Y HN 0.428 nan 8.280 nan 0.000 0.555 340 S N -0.748 114.998 115.700 0.076 0.000 2.671 340 S HA 0.054 4.524 4.470 0.000 0.000 0.220 340 S C 0.567 175.148 174.600 -0.032 0.000 0.951 340 S CA 0.066 58.273 58.200 0.011 0.000 0.932 340 S CB -0.245 62.982 63.200 0.045 0.000 0.777 340 S HN 0.154 nan 8.310 nan 0.000 0.508 341 T N 3.907 118.431 114.554 -0.050 0.000 2.851 341 T HA 0.142 4.492 4.350 0.000 0.000 0.298 341 T C 0.309 174.973 174.700 -0.060 0.000 0.977 341 T CA -0.426 61.650 62.100 -0.040 0.000 1.126 341 T CB 0.292 69.144 68.868 -0.028 0.000 0.916 341 T HN 0.368 nan 8.240 nan 0.000 0.529 342 N N 2.570 121.247 118.700 -0.038 0.000 2.356 342 N HA -0.061 4.679 4.740 0.000 0.000 0.252 342 N C 1.198 176.683 175.510 -0.041 0.000 1.241 342 N CA 0.164 53.191 53.050 -0.038 0.000 0.861 342 N CB 0.489 38.964 38.487 -0.020 0.000 1.075 342 N HN 0.290 nan 8.380 nan 0.000 0.461 343 V N 3.408 123.293 119.914 -0.048 0.000 2.392 343 V HA -0.250 3.870 4.120 0.000 0.000 0.249 343 V C 2.199 178.279 176.094 -0.023 0.000 1.059 343 V CA 2.258 64.530 62.300 -0.046 0.000 1.051 343 V CB -1.342 30.453 31.823 -0.046 0.000 0.658 343 V HN 0.872 nan 8.190 nan 0.000 0.455 344 A N -0.693 122.118 122.820 -0.015 0.000 2.070 344 A HA -0.155 4.165 4.320 0.000 0.000 0.220 344 A C 2.358 179.943 177.584 0.002 0.000 1.159 344 A CA 1.930 53.964 52.037 -0.004 0.000 0.656 344 A CB -0.432 18.567 19.000 -0.001 0.000 0.800 344 A HN 0.501 nan 8.150 nan 0.000 0.453 345 S N -0.607 115.093 115.700 -0.001 0.000 2.558 345 S HA 0.260 4.730 4.470 0.000 0.000 0.217 345 S C 0.555 175.161 174.600 0.010 0.000 0.975 345 S CA -0.231 57.974 58.200 0.008 0.000 0.912 345 S CB -0.294 62.910 63.200 0.006 0.000 0.776 345 S HN 0.459 nan 8.310 nan 0.000 0.526 346 L N 3.083 124.307 121.223 0.001 0.000 2.417 346 L HA 0.259 4.599 4.340 0.000 0.000 0.268 346 L C 0.959 177.843 176.870 0.023 0.000 1.158 346 L CA -0.626 54.215 54.840 0.000 0.000 0.819 346 L CB 0.401 42.452 42.059 -0.013 0.000 1.112 346 L HN 0.284 nan 8.230 nan 0.000 0.458 347 R N 2.445 122.958 120.500 0.022 0.000 2.643 347 R HA 0.145 4.485 4.340 0.000 0.000 0.270 347 R C -0.485 175.894 176.300 0.133 0.000 1.061 347 R CA -0.582 55.560 56.100 0.071 0.000 1.107 347 R CB 0.429 30.742 30.300 0.022 0.000 0.999 347 R HN 0.698 nan 8.270 nan 0.000 0.460 348 Q N 1.375 121.269 119.800 0.156 0.000 2.235 348 Q HA 0.256 4.596 4.340 0.000 0.000 0.256 348 Q C -1.116 174.992 176.000 0.181 0.000 0.951 348 Q CA -0.823 55.063 55.803 0.138 0.000 0.890 348 Q CB 1.749 30.523 28.738 0.061 0.000 1.279 348 Q HN 0.642 nan 8.270 nan 0.000 0.444 349 E N 2.751 123.001 120.200 0.083 0.000 2.167 349 E HA 0.160 4.510 4.350 0.000 0.000 0.284 349 E C 0.038 176.572 176.600 -0.111 0.000 1.016 349 E CA -0.147 56.200 56.400 -0.088 0.000 0.817 349 E CB 1.124 30.755 29.700 -0.115 0.000 1.080 349 E HN 0.651 nan 8.360 nan 0.000 0.397 350 L N 1.576 122.704 121.223 -0.158 0.000 2.408 350 L HA 0.333 4.673 4.340 0.000 0.000 0.215 350 L C 0.688 177.458 176.870 -0.167 0.000 1.081 350 L CA 0.133 54.891 54.840 -0.135 0.000 0.840 350 L CB 0.305 42.292 42.059 -0.120 0.000 1.002 350 L HN 0.470 nan 8.230 nan 0.000 0.468 351 A N -0.354 122.339 122.820 -0.212 0.000 2.583 351 A HA 0.787 5.107 4.320 0.000 0.000 0.292 351 A C -1.750 175.687 177.584 -0.245 0.000 1.045 351 A CA 0.001 51.907 52.037 -0.218 0.000 0.672 351 A CB 0.969 19.841 19.000 -0.213 0.000 1.283 351 A HN -0.020 nan 8.150 nan 0.000 0.419 352 A N 0.094 122.765 122.820 -0.248 0.000 2.498 352 A HA 0.846 5.167 4.320 0.000 0.000 0.298 352 A C -1.231 176.172 177.584 -0.303 0.000 1.075 352 A CA -0.542 51.349 52.037 -0.244 0.000 0.714 352 A CB 1.677 20.535 19.000 -0.238 0.000 1.299 352 A HN 1.837 nan 8.150 nan 0.000 0.407 353 V N 1.642 121.410 119.914 -0.243 0.000 2.686 353 V HA 0.516 4.636 4.120 0.000 0.000 0.306 353 V C -1.221 174.698 176.094 -0.292 0.000 1.065 353 V CA -0.255 61.829 62.300 -0.359 0.000 0.894 353 V CB 1.509 33.102 31.823 -0.385 0.000 1.004 353 V HN 0.691 nan 8.190 nan 0.000 0.424 354 I N 4.664 124.940 120.570 -0.490 0.000 2.389 354 I HA 0.493 4.663 4.170 0.000 0.000 0.288 354 I C -0.885 174.972 176.117 -0.434 0.000 0.999 354 I CA -0.332 60.759 61.300 -0.348 0.000 1.129 354 I CB 1.360 39.116 38.000 -0.407 0.000 1.288 354 I HN 0.443 nan 8.210 nan 0.000 0.444 355 Y N 4.598 124.878 120.300 -0.033 0.000 2.342 355 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 355 Y C 0.727 176.628 175.900 0.003 0.000 1.067 355 Y CA -0.461 57.623 58.100 -0.025 0.000 1.128 355 Y CB 1.144 39.612 38.460 0.014 0.000 1.200 355 Y HN 0.512 nan 8.280 nan 0.000 0.464 367 R N 2.689 123.229 120.500 0.067 0.000 2.347 367 R HA 0.342 4.682 4.340 0.000 0.000 0.304 367 R C -0.792 175.483 176.300 -0.043 0.000 1.072 367 R CA 0.191 56.306 56.100 0.025 0.000 0.980 367 R CB 0.621 30.941 30.300 0.033 0.000 0.986 367 R HN 0.488 nan 8.270 nan 0.000 0.448 368 M N 2.900 122.413 119.600 -0.144 0.000 2.456 368 M HA 0.315 4.795 4.480 0.000 0.000 0.324 368 M C -0.785 175.315 176.300 -0.333 0.000 1.124 368 M CA -0.690 54.378 55.300 -0.388 0.000 0.959 368 M CB 2.630 34.887 32.600 -0.572 0.000 1.692 368 M HN 0.524 nan 8.290 nan 0.000 0.444 369 T N 2.233 116.507 114.554 -0.467 0.000 2.792 369 T HA 0.614 4.964 4.350 0.000 0.000 0.280 369 T C -0.713 173.599 174.700 -0.646 0.000 0.990 369 T CA -0.597 61.164 62.100 -0.565 0.000 0.960 369 T CB 1.502 70.032 68.868 -0.563 0.000 0.939 369 T HN 0.413 nan 8.240 nan 0.000 0.439 370 V N 5.117 124.672 119.914 -0.598 0.000 2.448 370 V HA 0.540 4.660 4.120 0.000 0.000 0.295 370 V C -0.642 175.183 176.094 -0.450 0.000 1.025 370 V CA -0.915 61.090 62.300 -0.491 0.000 0.859 370 V CB 1.614 33.205 31.823 -0.388 0.000 0.988 370 V HN 0.717 nan 8.190 nan 0.000 0.431 371 I N 6.346 126.668 120.570 -0.412 0.000 2.433 371 I HA 0.599 4.769 4.170 0.000 0.000 0.292 371 I C -0.147 175.837 176.117 -0.221 0.000 1.001 371 I CA -0.412 60.700 61.300 -0.314 0.000 1.119 371 I CB 1.666 39.448 38.000 -0.362 0.000 1.289 371 I HN 0.649 nan 8.210 nan 0.000 0.438 372 I N 3.906 124.382 120.570 -0.156 0.000 3.042 372 I HA 0.698 4.868 4.170 0.000 0.000 0.310 372 I C -2.875 173.188 176.117 -0.090 0.000 1.117 372 I CA -2.639 58.582 61.300 -0.132 0.000 1.003 372 I CB 2.366 40.284 38.000 -0.136 0.000 1.228 372 I HN 0.159 nan 8.210 nan 0.000 0.443 373 P HA 0.170 nan 4.420 nan 0.000 0.269 373 P C 0.136 177.402 177.300 -0.057 0.000 1.209 373 P CA 0.171 63.238 63.100 -0.056 0.000 0.776 373 P CB 0.553 32.221 31.700 -0.053 0.000 0.876 374 G N 2.572 111.352 108.800 -0.033 0.000 2.684 374 G HA2 0.419 4.379 3.960 0.000 0.000 0.255 374 G HA3 0.419 4.379 3.960 0.000 0.000 0.255 374 G C -0.425 174.458 174.900 -0.027 0.000 1.219 374 G CA -0.411 44.672 45.100 -0.028 0.000 0.901 374 G HN 0.321 nan 8.290 nan 0.000 0.548 375 M N 0.231 119.823 119.600 -0.013 0.000 2.598 375 M HA 0.360 4.840 4.480 0.000 0.000 0.317 375 M C 0.582 176.900 176.300 0.032 0.000 1.179 375 M CA -0.886 54.422 55.300 0.012 0.000 0.936 375 M CB 1.594 34.219 32.600 0.041 0.000 1.713 375 M HN 0.676 nan 8.290 nan 0.000 0.460 376 S N 1.055 116.778 115.700 0.038 0.000 2.661 376 S HA 0.592 5.062 4.470 0.000 0.000 0.265 376 S C 1.157 175.779 174.600 0.037 0.000 1.225 376 S CA -0.071 58.147 58.200 0.030 0.000 0.986 376 S CB 0.640 63.855 63.200 0.024 0.000 1.008 376 S HN 0.738 nan 8.310 nan 0.000 0.565 377 A N -0.153 122.681 122.820 0.023 0.000 2.070 377 A HA 0.019 4.339 4.320 0.000 0.000 0.220 377 A C 1.564 179.157 177.584 0.014 0.000 1.159 377 A CA 1.384 53.430 52.037 0.016 0.000 0.656 377 A CB -0.865 18.139 19.000 0.007 0.000 0.800 377 A HN 0.814 nan 8.150 nan 0.000 0.453 378 E N 0.128 120.341 120.200 0.021 0.000 2.444 378 E HA 0.098 4.448 4.350 0.000 0.000 0.191 378 E C -0.134 176.488 176.600 0.037 0.000 1.041 378 E CA -0.017 56.394 56.400 0.018 0.000 0.883 378 E CB -0.029 29.681 29.700 0.017 0.000 1.024 378 E HN 0.500 nan 8.360 nan 0.000 0.470 379 N N 1.086 119.830 118.700 0.073 0.000 2.815 379 N HA -0.168 4.572 4.740 0.000 0.000 0.249 379 N C -0.899 174.721 175.510 0.184 0.000 1.114 379 N CA 0.841 53.988 53.050 0.163 0.000 0.717 379 N CB -1.256 37.264 38.487 0.054 0.000 1.074 379 N HN 0.395 nan 8.380 nan 0.000 0.555 380 E N 0.020 120.281 120.200 0.103 0.000 2.299 380 E HA 0.398 4.748 4.350 0.000 0.000 0.265 380 E C -0.047 176.572 176.600 0.032 0.000 0.911 380 E CA -0.865 55.572 56.400 0.061 0.000 0.789 380 E CB 1.962 31.684 29.700 0.037 0.000 1.246 380 E HN 0.045 nan 8.360 nan 0.000 0.427 381 R N 0.555 121.056 120.500 0.002 0.000 2.590 381 R HA 0.131 4.471 4.340 0.000 0.000 0.274 381 R C -0.449 175.847 176.300 -0.007 0.000 1.061 381 R CA -0.168 55.921 56.100 -0.018 0.000 1.081 381 R CB 0.443 30.722 30.300 -0.036 0.000 0.984 381 R HN 0.214 nan 8.270 nan 0.000 0.448 382 V N 6.310 126.219 119.914 -0.008 0.000 2.372 382 V HA 0.136 4.257 4.120 0.000 0.000 0.261 382 V C -1.643 174.448 176.094 -0.006 0.000 1.055 382 V CA -1.601 60.697 62.300 -0.003 0.000 0.930 382 V CB 0.653 32.476 31.823 0.000 0.000 1.031 382 V HN 0.705 nan 8.190 nan 0.000 0.479 383 P HA 0.283 nan 4.420 nan 0.000 0.271 383 P C -0.589 176.713 177.300 0.005 0.000 1.218 383 P CA -0.086 63.014 63.100 -0.001 0.000 0.780 383 P CB 1.057 32.760 31.700 0.004 0.000 0.901 384 I N 3.234 123.807 120.570 0.006 0.000 2.328 384 I HA 0.334 4.505 4.170 0.000 0.000 0.287 384 I C 0.990 177.130 176.117 0.038 0.000 1.012 384 I CA -0.177 61.133 61.300 0.017 0.000 1.195 384 I CB 1.008 39.013 38.000 0.008 0.000 1.350 384 I HN 0.177 nan 8.210 nan 0.000 0.464 385 R N 7.368 127.892 120.500 0.040 0.000 2.494 385 R HA 0.416 4.756 4.340 0.000 0.000 0.284 385 R C -2.608 173.720 176.300 0.048 0.000 1.525 385 R CA -1.555 54.575 56.100 0.050 0.000 1.460 385 R CB 0.867 31.185 30.300 0.031 0.000 1.134 385 R HN 0.279 nan 8.270 nan 0.000 0.592 386 P HA 0.100 nan 4.420 nan 0.000 0.269 386 P C 0.081 177.408 177.300 0.045 0.000 1.215 386 P CA -0.343 62.795 63.100 0.063 0.000 0.780 386 P CB 0.817 32.571 31.700 0.091 0.000 0.898 387 R N 1.270 121.794 120.500 0.041 0.000 2.290 387 R HA 0.169 4.509 4.340 0.000 0.000 0.197 387 R C 0.254 176.614 176.300 0.100 0.000 0.913 387 R CA 0.395 56.512 56.100 0.029 0.000 1.040 387 R CB -0.739 29.565 30.300 0.008 0.000 0.992 387 R HN 0.704 nan 8.270 nan 0.000 0.500 388 N N -2.470 116.289 118.700 0.098 0.000 3.179 388 N HA 0.199 4.939 4.740 0.000 0.000 0.250 388 N C -0.708 174.851 175.510 0.082 0.000 1.507 388 N CA -0.330 52.783 53.050 0.105 0.000 0.883 388 N CB 0.270 38.829 38.487 0.120 0.000 1.435 388 N HN -0.191 nan 8.380 nan 0.000 0.532 389 A N -0.648 122.215 122.820 0.071 0.000 2.337 389 A HA 0.189 4.509 4.320 0.000 0.000 0.227 389 A C 1.297 178.916 177.584 0.058 0.000 1.259 389 A CA 0.528 52.606 52.037 0.069 0.000 0.870 389 A CB -1.191 17.846 19.000 0.062 0.000 0.927 389 A HN 0.771 nan 8.150 nan 0.000 0.497 390 S N -0.959 114.773 115.700 0.054 0.000 2.561 390 S HA 0.039 4.509 4.470 0.000 0.000 0.225 390 S C 0.285 174.913 174.600 0.047 0.000 0.977 390 S CA 0.597 58.824 58.200 0.045 0.000 0.926 390 S CB -0.126 63.098 63.200 0.040 0.000 0.769 390 S HN 0.464 nan 8.310 nan 0.000 0.533 391 D N -1.133 119.301 120.400 0.056 0.000 2.552 391 D HA 0.741 5.381 4.640 0.000 0.000 0.239 391 D C -0.241 176.099 176.300 0.067 0.000 1.139 391 D CA 0.525 54.558 54.000 0.055 0.000 0.914 391 D CB 1.723 42.553 40.800 0.049 0.000 1.461 391 D HN 0.402 nan 8.370 nan 0.000 0.462 392 G N -0.035 108.800 108.800 0.059 0.000 2.353 392 G HA2 0.030 3.990 3.960 0.000 0.000 0.308 392 G HA3 0.030 3.990 3.960 0.000 0.000 0.308 392 G C 0.400 175.324 174.900 0.040 0.000 1.418 392 G CA -0.381 44.753 45.100 0.056 0.000 0.966 392 G HN 0.477 nan 8.290 nan 0.000 0.638 393 L N -0.001 121.226 121.223 0.007 0.000 1.989 393 L HA -0.069 4.271 4.340 0.000 0.000 0.211 393 L C 3.006 179.912 176.870 0.060 0.000 1.071 393 L CA 1.530 56.370 54.840 0.000 0.000 0.749 393 L CB -0.456 41.555 42.059 -0.080 0.000 0.890 393 L HN 0.544 nan 8.230 nan 0.000 0.431 394 L N -1.200 120.052 121.223 0.048 0.000 2.093 394 L HA -0.172 4.168 4.340 0.000 0.000 0.208 394 L C 2.489 179.463 176.870 0.174 0.000 1.085 394 L CA 0.637 55.553 54.840 0.126 0.000 0.755 394 L CB -0.460 41.638 42.059 0.066 0.000 0.904 394 L HN 0.060 nan 8.230 nan 0.000 0.435 395 V N -0.109 119.869 119.914 0.105 0.000 2.261 395 V HA -0.291 3.829 4.120 0.000 0.000 0.246 395 V C 2.628 178.768 176.094 0.076 0.000 1.047 395 V CA 1.813 64.161 62.300 0.080 0.000 1.015 395 V CB -0.598 31.260 31.823 0.058 0.000 0.642 395 V HN 0.407 nan 8.190 nan 0.000 0.446 396 R N -1.529 119.023 120.500 0.087 0.000 2.081 396 R HA -0.230 4.111 4.340 0.000 0.000 0.235 396 R C 2.136 178.499 176.300 0.105 0.000 1.131 396 R CA 2.086 58.232 56.100 0.076 0.000 0.960 396 R CB -0.458 29.887 30.300 0.075 0.000 0.856 396 R HN 0.674 nan 8.270 nan 0.000 0.436 397 W N 2.557 123.840 121.300 -0.029 0.000 2.363 397 W HA -0.199 4.461 4.660 0.000 0.000 0.296 397 W C 2.368 178.871 176.519 -0.026 0.000 1.212 397 W CA 1.725 59.050 57.345 -0.034 0.000 1.260 397 W CB -0.130 29.298 29.460 -0.053 0.000 1.131 397 W HN 0.117 nan 8.180 nan 0.000 0.530 398 Q N -0.317 119.447 119.800 -0.060 0.000 2.172 398 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 398 Q C 1.190 177.065 176.000 -0.208 0.000 0.964 398 Q CA 1.526 57.184 55.803 -0.242 0.000 0.855 398 Q CB -0.825 27.896 28.738 -0.028 0.000 0.918 398 Q HN 0.217 nan 8.270 nan 0.000 0.444 399 N N 1.040 119.672 118.700 -0.113 0.000 2.515 399 N HA -0.031 4.709 4.740 0.000 0.000 0.185 399 N C -0.297 175.145 175.510 -0.113 0.000 1.109 399 N CA 0.623 53.618 53.050 -0.091 0.000 0.903 399 N CB 0.244 38.708 38.487 -0.039 0.000 0.969 399 N HN 0.218 nan 8.380 nan 0.000 0.450 400 K N -0.363 119.935 120.400 -0.170 0.000 3.192 400 K HA -0.118 4.202 4.320 0.000 0.000 0.278 400 K C -0.367 176.193 176.600 -0.067 0.000 1.164 400 K CA 0.813 57.005 56.287 -0.158 0.000 0.816 400 K CB -2.931 29.476 32.500 -0.154 0.000 1.256 400 K HN 0.469 nan 8.250 nan 0.000 0.497 401 T N -1.182 113.353 114.554 -0.031 0.000 3.145 401 T HA 0.605 4.955 4.350 0.000 0.000 0.362 401 T C 1.052 175.769 174.700 0.028 0.000 1.340 401 T CA -0.845 61.254 62.100 -0.001 0.000 1.069 401 T CB 0.067 68.936 68.868 0.002 0.000 1.129 401 T HN 0.224 nan 8.240 nan 0.000 0.585 402 L N 0.991 122.236 121.223 0.037 0.000 2.769 402 L HA 0.377 4.717 4.340 0.000 0.000 0.240 402 L C 2.333 179.233 176.870 0.051 0.000 1.163 402 L CA -0.243 54.636 54.840 0.066 0.000 0.962 402 L CB -0.256 41.859 42.059 0.095 0.000 1.258 402 L HN 0.544 nan 8.230 nan 0.000 0.513 403 E N 1.471 121.692 120.200 0.035 0.000 2.097 403 E HA -0.236 4.114 4.350 0.000 0.000 0.196 403 E C 2.029 178.645 176.600 0.026 0.000 1.000 403 E CA 1.870 58.287 56.400 0.028 0.000 0.804 403 E CB 0.200 29.912 29.700 0.019 0.000 0.740 403 E HN 0.541 nan 8.360 nan 0.000 0.454 404 S N -0.728 114.986 115.700 0.024 0.000 2.603 404 S HA 0.122 4.592 4.470 0.000 0.000 0.220 404 S C 0.762 175.370 174.600 0.014 0.000 0.967 404 S CA -0.145 58.065 58.200 0.017 0.000 0.920 404 S CB 0.046 63.255 63.200 0.015 0.000 0.773 404 S HN 0.065 nan 8.310 nan 0.000 0.529 405 L N 0.382 121.620 121.223 0.025 0.000 2.271 405 L HA 0.679 5.019 4.340 0.000 0.000 0.265 405 L C -0.600 176.285 176.870 0.026 0.000 1.013 405 L CA -1.314 53.537 54.840 0.018 0.000 0.820 405 L CB 1.552 43.633 42.059 0.037 0.000 1.352 405 L HN 0.094 nan 8.230 nan 0.000 0.443 406 I N 0.481 121.055 120.570 0.008 0.000 2.498 406 I HA 0.297 4.467 4.170 0.000 0.000 0.290 406 I C -0.568 175.547 176.117 -0.003 0.000 1.032 406 I CA -0.363 60.960 61.300 0.038 0.000 1.073 406 I CB 2.222 40.234 38.000 0.021 0.000 1.251 406 I HN 0.573 nan 8.210 nan 0.000 0.426 407 E N 7.364 127.580 120.200 0.027 0.000 2.151 407 E HA 0.665 5.015 4.350 0.000 0.000 0.275 407 E C -1.630 174.842 176.600 -0.214 0.000 0.936 407 E CA -0.492 55.839 56.400 -0.116 0.000 0.777 407 E CB 1.283 30.975 29.700 -0.014 0.000 1.108 407 E HN 0.498 nan 8.360 nan 0.000 0.401 408 L N 3.538 124.532 121.223 -0.381 0.000 2.350 408 L HA 0.592 4.932 4.340 0.000 0.000 0.260 408 L C -0.932 175.589 176.870 -0.582 0.000 1.015 408 L CA -1.011 53.643 54.840 -0.309 0.000 0.821 408 L CB 2.084 44.053 42.059 -0.150 0.000 1.370 408 L HN 0.654 nan 8.230 nan 0.000 0.416 409 H N -0.729 118.260 119.070 -0.136 0.000 2.980 409 H HA 0.302 4.858 4.556 0.000 0.000 0.367 409 H C -0.864 174.396 175.328 -0.114 0.000 1.206 409 H CA -1.088 54.873 56.048 -0.146 0.000 1.126 409 H CB 1.057 30.755 29.762 -0.107 0.000 1.838 409 H HN 0.540 nan 8.280 nan 0.000 0.552 410 N N 1.204 119.898 118.700 -0.011 0.000 2.492 410 N HA -0.018 4.722 4.740 0.000 0.000 0.260 410 N C -0.327 175.220 175.510 0.062 0.000 1.215 410 N CA -0.417 52.635 53.050 0.004 0.000 0.923 410 N CB 1.225 39.695 38.487 -0.029 0.000 1.092 410 N HN 0.579 nan 8.380 nan 0.000 0.448 411 K N 1.926 122.374 120.400 0.079 0.000 2.297 411 K HA 0.262 4.582 4.320 0.000 0.000 0.286 411 K C -2.275 174.367 176.600 0.070 0.000 1.053 411 K CA -1.459 54.865 56.287 0.061 0.000 0.940 411 K CB 0.359 32.886 32.500 0.045 0.000 1.019 411 K HN 0.403 nan 8.250 nan 0.000 0.475 412 P HA 0.085 nan 4.420 nan 0.000 0.268 412 P C -2.512 174.852 177.300 0.108 0.000 1.204 412 P CA -1.064 62.085 63.100 0.081 0.000 0.768 412 P CB 0.105 31.844 31.700 0.064 0.000 0.842 413 P HA 0.080 nan 4.420 nan 0.000 0.272 413 P C -0.670 176.805 177.300 0.291 0.000 1.230 413 P CA -0.032 63.184 63.100 0.194 0.000 0.788 413 P CB 0.643 32.492 31.700 0.248 0.000 0.949 414 V N -2.105 117.947 119.914 0.231 0.000 3.001 414 V HA 0.441 4.561 4.120 0.000 0.000 0.314 414 V C -0.321 175.741 176.094 -0.052 0.000 1.099 414 V CA -1.361 61.067 62.300 0.213 0.000 0.989 414 V CB 2.033 33.926 31.823 0.116 0.000 1.040 414 V HN 0.715 nan 8.190 nan 0.000 0.434 415 W N 3.174 124.170 121.300 -0.505 0.000 2.295 415 W HA 0.209 4.870 4.660 0.000 0.000 0.335 415 W C -0.348 175.985 176.519 -0.310 0.000 1.351 415 W CA 0.619 57.535 57.345 -0.714 0.000 1.273 415 W CB 0.635 29.765 29.460 -0.550 0.000 1.214 415 W HN 0.951 nan 8.180 nan 0.000 0.563 416 N N 3.978 122.065 118.700 -1.020 0.000 2.407 416 N HA 0.082 4.822 4.740 0.000 0.000 0.277 416 N C 0.388 175.251 175.510 -1.078 0.000 0.995 416 N CA -0.351 52.255 53.050 -0.739 0.000 0.903 416 N CB 1.320 39.534 38.487 -0.455 0.000 1.218 416 N HN 0.324 nan 8.380 nan 0.000 0.487 417 D N 1.351 121.400 120.400 -0.585 0.000 2.144 417 D HA -0.173 4.467 4.640 0.000 0.000 0.199 417 D C 0.996 177.167 176.300 -0.214 0.000 0.984 417 D CA 1.239 55.082 54.000 -0.261 0.000 0.834 417 D CB 0.233 41.034 40.800 0.003 0.000 0.955 417 D HN 0.750 nan 8.370 nan 0.000 0.465 418 D N -0.470 119.810 120.400 -0.200 0.000 2.084 418 D HA -0.163 4.477 4.640 0.000 0.000 0.194 418 D C 1.924 178.123 176.300 -0.169 0.000 0.990 418 D CA 2.163 56.080 54.000 -0.140 0.000 0.826 418 D CB -0.188 40.547 40.800 -0.109 0.000 0.971 418 D HN 0.167 nan 8.370 nan 0.000 0.453 419 S N -1.095 114.459 115.700 -0.243 0.000 2.453 419 S HA 0.120 4.590 4.470 0.000 0.000 0.231 419 S C 1.809 176.255 174.600 -0.257 0.000 1.005 419 S CA 0.685 58.754 58.200 -0.218 0.000 0.949 419 S CB -0.597 62.480 63.200 -0.204 0.000 0.774 419 S HN 0.714 nan 8.310 nan 0.000 0.510 420 G N 1.111 109.651 108.800 -0.434 0.000 2.298 420 G HA2 -0.079 3.881 3.960 0.000 0.000 0.287 420 G HA3 -0.079 3.881 3.960 0.000 0.000 0.287 420 G C 0.015 174.644 174.900 -0.452 0.000 1.075 420 G CA 0.505 45.358 45.100 -0.413 0.000 0.960 420 G HN 1.770 nan 8.290 nan 0.000 0.502 421 S N -1.570 113.595 115.700 -0.891 0.000 2.636 421 S HA 0.645 5.115 4.470 0.000 0.000 0.266 421 S C -0.944 173.417 174.600 -0.398 0.000 1.147 421 S CA -1.110 56.895 58.200 -0.326 0.000 0.815 421 S CB 1.120 64.257 63.200 -0.105 0.000 1.119 421 S HN 0.775 nan 8.310 nan 0.000 0.470 422 Y N 0.874 121.213 120.300 0.064 0.000 2.367 422 Y HA 0.689 5.239 4.550 0.000 0.000 0.342 422 Y C 0.965 176.906 175.900 0.067 0.000 0.979 422 Y CA 0.387 58.560 58.100 0.122 0.000 1.161 422 Y CB 1.710 40.286 38.460 0.194 0.000 1.155 422 Y HN 0.975 nan 8.280 nan 0.000 0.503 423 T N 3.590 118.200 114.554 0.094 0.000 2.731 423 T HA 0.688 5.039 4.350 0.000 0.000 0.300 423 T C -1.569 173.164 174.700 0.055 0.000 1.283 423 T CA -0.592 61.576 62.100 0.113 0.000 1.005 423 T CB 0.773 69.683 68.868 0.070 0.000 1.420 423 T HN 0.458 nan 8.240 nan 0.000 0.503 424 L N 1.597 122.838 121.223 0.030 0.000 2.309 424 L HA 0.586 4.926 4.340 0.000 0.000 0.261 424 L C 0.110 176.849 176.870 -0.220 0.000 1.021 424 L CA -1.053 53.670 54.840 -0.194 0.000 0.823 424 L CB 1.946 43.721 42.059 -0.473 0.000 1.366 424 L HN 0.696 nan 8.230 nan 0.000 0.423 425 N N 0.270 118.831 118.700 -0.232 0.000 2.439 425 N HA 0.207 4.948 4.740 0.000 0.000 0.243 425 N C -0.095 175.292 175.510 -0.206 0.000 1.088 425 N CA -0.267 52.709 53.050 -0.125 0.000 0.940 425 N CB 0.385 38.824 38.487 -0.081 0.000 1.180 425 N HN 0.422 nan 8.380 nan 0.000 0.505 426 F N 1.653 121.592 119.950 -0.019 0.000 2.773 426 F HA 0.147 4.674 4.527 0.000 0.000 0.304 426 F C 0.839 176.624 175.800 -0.025 0.000 1.129 426 F CA -0.227 57.760 58.000 -0.022 0.000 1.378 426 F CB 0.161 39.141 39.000 -0.034 0.000 1.095 426 F HN 0.466 nan 8.300 nan 0.000 0.565 427 Q N 0.225 120.084 119.800 0.097 0.000 2.468 427 Q HA -0.245 4.096 4.340 0.000 0.000 0.289 427 Q C 1.415 177.447 176.000 0.054 0.000 1.299 427 Q CA 0.955 56.789 55.803 0.052 0.000 0.838 427 Q CB -2.193 26.563 28.738 0.030 0.000 1.195 427 Q HN 0.785 nan 8.270 nan 0.000 0.456 428 G N -0.362 108.473 108.800 0.059 0.000 2.179 428 G HA2 -0.360 3.600 3.960 0.000 0.000 0.260 428 G HA3 -0.360 3.600 3.960 0.000 0.000 0.260 428 G C 0.762 175.670 174.900 0.012 0.000 0.977 428 G CA 0.452 45.567 45.100 0.025 0.000 0.641 428 G HN 0.307 nan 8.290 nan 0.000 0.533 429 R N -0.369 120.155 120.500 0.041 0.000 2.310 429 R HA 0.344 4.684 4.340 0.000 0.000 0.202 429 R C 0.590 176.843 176.300 -0.079 0.000 0.933 429 R CA 0.445 56.551 56.100 0.010 0.000 1.054 429 R CB 0.286 30.624 30.300 0.064 0.000 0.985 429 R HN 0.411 nan 8.270 nan 0.000 0.489 430 V N 0.882 120.718 119.914 -0.130 0.000 2.540 430 V HA 0.180 4.300 4.120 0.000 0.000 0.302 430 V C 1.058 177.039 176.094 -0.188 0.000 1.035 430 V CA -0.248 61.880 62.300 -0.287 0.000 0.873 430 V CB 2.000 33.474 31.823 -0.582 0.000 0.992 430 V HN 0.254 nan 8.190 nan 0.000 0.428 431 T N 0.661 115.100 114.554 -0.192 0.000 2.969 431 T HA 0.271 4.621 4.350 0.000 0.000 0.250 431 T C 0.418 175.030 174.700 -0.146 0.000 1.021 431 T CA 0.027 62.042 62.100 -0.141 0.000 1.003 431 T CB 0.301 69.098 68.868 -0.120 0.000 1.040 431 T HN 0.535 nan 8.240 nan 0.000 0.492 432 Q N 1.117 120.804 119.800 -0.189 0.000 2.316 432 Q HA 0.722 5.062 4.340 0.000 0.000 0.264 432 Q C -0.918 174.983 176.000 -0.165 0.000 0.987 432 Q CA -0.933 54.775 55.803 -0.159 0.000 0.852 432 Q CB 2.173 30.812 28.738 -0.165 0.000 1.287 432 Q HN 0.492 nan 8.270 nan 0.000 0.448 433 A N 1.962 124.718 122.820 -0.106 0.000 2.477 433 A HA 0.438 4.758 4.320 0.000 0.000 0.246 433 A C -0.112 177.436 177.584 -0.060 0.000 1.078 433 A CA 0.197 52.188 52.037 -0.076 0.000 0.770 433 A CB 0.613 19.596 19.000 -0.028 0.000 1.011 433 A HN 0.537 nan 8.150 nan 0.000 0.494 434 S N 1.296 116.968 115.700 -0.047 0.000 2.537 434 S HA 0.301 4.771 4.470 0.000 0.000 0.271 434 S C 0.408 175.032 174.600 0.040 0.000 1.148 434 S CA 0.115 58.312 58.200 -0.004 0.000 0.868 434 S CB 1.441 64.631 63.200 -0.017 0.000 1.115 434 S HN 1.480 nan 8.310 nan 0.000 0.461 435 V N 4.295 124.247 119.914 0.063 0.000 2.490 435 V HA -0.028 4.092 4.120 0.000 0.000 0.250 435 V C 1.919 178.086 176.094 0.122 0.000 1.061 435 V CA 1.820 64.174 62.300 0.089 0.000 1.064 435 V CB -0.476 31.390 31.823 0.073 0.000 0.670 435 V HN 0.830 nan 8.190 nan 0.000 0.461 436 K N 0.539 121.005 120.400 0.111 0.000 2.439 436 K HA 0.014 4.334 4.320 0.000 0.000 0.197 436 K C 0.434 177.165 176.600 0.218 0.000 1.041 436 K CA 0.020 56.404 56.287 0.162 0.000 0.970 436 K CB -0.496 32.064 32.500 0.101 0.000 0.773 436 K HN 0.482 nan 8.250 nan 0.000 0.479 437 N N 1.789 120.546 118.700 0.094 0.000 2.475 437 N HA 0.089 4.829 4.740 0.000 0.000 0.267 437 N C -0.272 175.443 175.510 0.340 0.000 1.169 437 N CA 0.224 53.274 53.050 -0.001 0.000 0.947 437 N CB 0.180 38.533 38.487 -0.223 0.000 1.061 437 N HN -0.018 nan 8.380 nan 0.000 0.466 438 F N -1.161 119.015 119.950 0.377 0.000 2.668 438 F HA 0.514 5.041 4.527 0.000 0.000 0.309 438 F C -1.046 174.946 175.800 0.320 0.000 1.117 438 F CA -1.142 57.059 58.000 0.334 0.000 0.951 438 F CB 1.311 40.431 39.000 0.200 0.000 1.323 438 F HN 0.190 nan 8.300 nan 0.000 0.451 439 Q N 2.477 122.570 119.800 0.489 0.000 2.321 439 Q HA 0.581 4.921 4.340 0.000 0.000 0.270 439 Q C -1.411 174.745 176.000 0.260 0.000 1.032 439 Q CA -1.019 54.963 55.803 0.298 0.000 0.784 439 Q CB 3.014 31.776 28.738 0.040 0.000 1.264 439 Q HN 0.507 nan 8.270 nan 0.000 0.448 440 I N 3.574 124.286 120.570 0.236 0.000 2.321 440 I HA 0.410 4.580 4.170 0.000 0.000 0.291 440 I C 0.086 176.259 176.117 0.094 0.000 0.998 440 I CA -0.642 60.720 61.300 0.103 0.000 1.227 440 I CB 0.906 38.935 38.000 0.050 0.000 1.368 440 I HN 0.407 nan 8.210 nan 0.000 0.466 441 V N 3.386 123.355 119.914 0.092 0.000 3.078 441 V HA 0.541 4.661 4.120 0.000 0.000 0.311 441 V C -0.260 175.928 176.094 0.156 0.000 1.138 441 V CA -0.885 61.498 62.300 0.138 0.000 1.007 441 V CB 2.290 34.188 31.823 0.125 0.000 1.045 441 V HN 0.736 nan 8.190 nan 0.000 0.432 442 H N 1.487 120.632 119.070 0.125 0.000 2.652 442 H HA 0.480 5.037 4.556 0.000 0.000 0.349 442 H C 1.334 176.729 175.328 0.113 0.000 1.099 442 H CA 0.532 56.651 56.048 0.118 0.000 1.417 442 H CB 2.208 32.025 29.762 0.091 0.000 1.457 442 H HN 1.059 nan 8.280 nan 0.000 0.568 443 A N 4.069 126.786 122.820 -0.171 0.000 1.958 443 A HA -0.239 4.081 4.320 0.000 0.000 0.221 443 A C 1.762 179.419 177.584 0.123 0.000 1.178 443 A CA 2.126 54.135 52.037 -0.047 0.000 0.642 443 A CB -0.182 18.731 19.000 -0.146 0.000 0.816 443 A HN 0.752 nan 8.150 nan 0.000 0.453 444 D N -1.034 119.582 120.400 0.358 0.000 2.289 444 D HA 0.070 4.710 4.640 0.000 0.000 0.207 444 D C -0.125 176.266 176.300 0.151 0.000 0.966 444 D CA 0.930 55.074 54.000 0.239 0.000 0.868 444 D CB 0.159 41.093 40.800 0.223 0.000 0.943 444 D HN 0.414 nan 8.370 nan 0.000 0.514 445 D N -0.845 119.662 120.400 0.179 0.000 2.328 445 D HA 0.110 4.750 4.640 0.000 0.000 0.243 445 D C -2.101 174.288 176.300 0.148 0.000 1.324 445 D CA -1.621 52.458 54.000 0.131 0.000 0.966 445 D CB 1.654 42.518 40.800 0.107 0.000 1.324 445 D HN -0.166 nan 8.370 nan 0.000 0.549 446 P HA -0.017 nan 4.420 nan 0.000 0.228 446 P C 0.338 177.685 177.300 0.078 0.000 1.151 446 P CA 0.668 63.819 63.100 0.085 0.000 0.770 446 P CB 0.612 32.346 31.700 0.056 0.000 0.786 447 D N -2.247 118.211 120.400 0.097 0.000 2.379 447 D HA -0.004 4.636 4.640 0.000 0.000 0.208 447 D C 0.010 176.381 176.300 0.118 0.000 1.065 447 D CA -0.011 54.038 54.000 0.081 0.000 0.848 447 D CB 0.026 40.866 40.800 0.067 0.000 0.949 447 D HN 0.213 nan 8.370 nan 0.000 0.509 448 Y N 2.553 122.878 120.300 0.041 0.000 2.518 448 Y HA 0.197 4.747 4.550 0.000 0.000 0.344 448 Y C -0.234 175.702 175.900 0.059 0.000 0.982 448 Y CA -0.791 57.338 58.100 0.048 0.000 1.234 448 Y CB 0.171 38.664 38.460 0.055 0.000 1.114 448 Y HN -0.215 nan 8.280 nan 0.000 0.515 449 I N 8.166 128.592 120.570 -0.240 0.000 2.281 449 I HA 0.032 4.202 4.170 0.000 0.000 0.293 449 I C 0.914 176.905 176.117 -0.210 0.000 1.085 449 I CA -0.081 61.136 61.300 -0.137 0.000 1.257 449 I CB 0.459 38.408 38.000 -0.086 0.000 1.430 449 I HN 0.549 nan 8.210 nan 0.000 0.489 450 V N 6.768 126.644 119.914 -0.063 0.000 2.453 450 V HA -0.038 4.082 4.120 0.000 0.000 0.247 450 V C 0.576 176.709 176.094 0.064 0.000 1.048 450 V CA 1.167 63.465 62.300 -0.004 0.000 1.049 450 V CB -0.215 31.673 31.823 0.110 0.000 0.672 450 V HN 0.588 nan 8.190 nan 0.000 0.457 451 L N 0.001 121.292 121.223 0.113 0.000 2.493 451 L HA 0.531 4.871 4.340 0.000 0.000 0.265 451 L C -0.951 176.061 176.870 0.238 0.000 0.954 451 L CA -0.217 54.740 54.840 0.194 0.000 0.844 451 L CB 2.053 44.245 42.059 0.223 0.000 1.302 451 L HN 0.190 nan 8.230 nan 0.000 0.405 452 Q N 3.317 123.234 119.800 0.195 0.000 2.337 452 Q HA 0.557 4.897 4.340 0.000 0.000 0.270 452 Q C -2.090 173.968 176.000 0.097 0.000 1.043 452 Q CA -0.624 55.279 55.803 0.166 0.000 0.794 452 Q CB 2.098 30.934 28.738 0.163 0.000 1.281 452 Q HN 0.591 nan 8.270 nan 0.000 0.446 453 F N 1.922 121.630 119.950 -0.404 0.000 2.547 453 F HA 0.808 5.335 4.527 0.000 0.000 0.316 453 F C -0.708 174.870 175.800 -0.370 0.000 1.121 453 F CA -0.445 57.231 58.000 -0.540 0.000 0.911 453 F CB 2.123 40.347 39.000 -1.293 0.000 1.179 453 F HN 0.521 nan 8.300 nan 0.000 0.443 454 G N 5.099 113.493 108.800 -0.677 0.000 2.746 454 G HA2 0.411 4.371 3.960 0.000 0.000 0.297 454 G HA3 0.411 4.371 3.960 0.000 0.000 0.297 454 G C -1.965 172.639 174.900 -0.493 0.000 1.426 454 G CA -1.087 43.646 45.100 -0.611 0.000 0.989 454 G HN 0.766 nan 8.290 nan 0.000 0.520 455 R N 0.707 120.946 120.500 -0.435 0.000 2.340 455 R HA 0.408 4.748 4.340 0.000 0.000 0.300 455 R C 0.959 177.012 176.300 -0.411 0.000 1.069 455 R CA -0.085 55.725 56.100 -0.483 0.000 0.984 455 R CB 1.297 31.366 30.300 -0.385 0.000 1.003 455 R HN 0.575 nan 8.270 nan 0.000 0.459 456 V N 0.358 120.015 119.914 -0.428 0.000 3.604 456 V HA 0.552 4.672 4.120 0.000 0.000 0.277 456 V C 0.145 176.089 176.094 -0.249 0.000 1.399 456 V CA 0.637 62.770 62.300 -0.278 0.000 1.034 456 V CB 0.297 32.003 31.823 -0.195 0.000 0.824 456 V HN 0.719 nan 8.190 nan 0.000 0.439 457 A N 0.245 122.869 122.820 -0.326 0.000 2.536 457 A HA 0.663 4.983 4.320 0.000 0.000 0.293 457 A C 0.558 177.972 177.584 -0.284 0.000 1.119 457 A CA 0.337 52.231 52.037 -0.238 0.000 0.654 457 A CB 0.936 19.841 19.000 -0.157 0.000 1.291 457 A HN 0.109 nan 8.150 nan 0.000 0.439 458 E N 0.362 120.467 120.200 -0.159 0.000 2.065 458 E HA -0.211 4.139 4.350 0.000 0.000 0.201 458 E C 0.157 176.709 176.600 -0.081 0.000 1.016 458 E CA 2.566 58.909 56.400 -0.095 0.000 0.818 458 E CB 0.033 29.711 29.700 -0.037 0.000 0.749 458 E HN 0.515 nan 8.360 nan 0.000 0.453 459 D N -0.491 119.869 120.400 -0.067 0.000 2.788 459 D HA 0.398 5.038 4.640 0.000 0.000 0.289 459 D C -1.119 175.220 176.300 0.065 0.000 1.340 459 D CA 0.357 54.394 54.000 0.061 0.000 0.831 459 D CB 0.846 41.703 40.800 0.095 0.000 1.103 459 D HN 0.202 nan 8.370 nan 0.000 0.476 460 A N 0.350 123.028 122.820 -0.236 0.000 2.488 460 A HA 0.727 5.047 4.320 0.000 0.000 0.298 460 A C -1.420 175.841 177.584 -0.539 0.000 1.044 460 A CA -0.532 51.428 52.037 -0.130 0.000 0.693 460 A CB 1.464 20.415 19.000 -0.081 0.000 1.272 460 A HN 0.015 nan 8.150 nan 0.000 0.402 461 F N 0.090 120.062 119.950 0.037 0.000 2.626 461 F HA 0.661 5.188 4.527 0.000 0.000 0.311 461 F C 0.722 176.495 175.800 -0.045 0.000 1.088 461 F CA -0.308 57.618 58.000 -0.122 0.000 0.949 461 F CB 2.489 41.359 39.000 -0.217 0.000 1.322 461 F HN 0.613 nan 8.300 nan 0.000 0.461 462 T N 0.190 114.766 114.554 0.037 0.000 2.928 462 T HA 0.739 5.089 4.350 0.000 0.000 0.284 462 T C -1.237 173.571 174.700 0.181 0.000 1.008 462 T CA -0.650 61.508 62.100 0.097 0.000 1.057 462 T CB 1.786 70.672 68.868 0.030 0.000 1.018 462 T HN 0.554 nan 8.240 nan 0.000 0.493 463 L N 1.996 123.373 121.223 0.256 0.000 2.504 463 L HA 0.533 4.873 4.340 0.000 0.000 0.265 463 L C -1.986 175.044 176.870 0.267 0.000 0.975 463 L CA -0.368 54.666 54.840 0.323 0.000 0.864 463 L CB 1.695 43.998 42.059 0.406 0.000 1.212 463 L HN 0.701 nan 8.230 nan 0.000 0.416 464 D N 4.671 125.204 120.400 0.221 0.000 2.629 464 D HA 0.468 5.108 4.640 0.000 0.000 0.250 464 D C -1.211 175.196 176.300 0.178 0.000 1.126 464 D CA 0.240 54.325 54.000 0.143 0.000 0.852 464 D CB 1.640 42.482 40.800 0.071 0.000 1.335 464 D HN 0.417 nan 8.370 nan 0.000 0.518 465 Y N -0.937 119.392 120.300 0.049 0.000 2.536 465 Y HA 0.756 5.306 4.550 0.000 0.000 0.347 465 Y C -0.331 175.571 175.900 0.004 0.000 1.000 465 Y CA -1.125 56.989 58.100 0.024 0.000 1.051 465 Y CB 1.750 40.227 38.460 0.028 0.000 1.259 465 Y HN 0.039 nan 8.280 nan 0.000 0.468 466 R N 0.744 121.312 120.500 0.114 0.000 2.912 466 R HA 0.291 4.631 4.340 0.000 0.000 0.262 466 R C -1.575 174.862 176.300 0.230 0.000 1.057 466 R CA -1.404 54.734 56.100 0.063 0.000 0.981 466 R CB 1.811 32.029 30.300 -0.137 0.000 1.201 466 R HN 0.852 nan 8.270 nan 0.000 0.484 467 Y N 3.675 124.070 120.300 0.158 0.000 2.811 467 Y HA -0.020 4.530 4.550 0.000 0.000 0.334 467 Y C -1.477 174.564 175.900 0.235 0.000 1.247 467 Y CA -0.614 57.591 58.100 0.175 0.000 1.526 467 Y CB 0.719 39.265 38.460 0.143 0.000 1.284 467 Y HN 0.393 nan 8.280 nan 0.000 0.586 468 P HA 0.054 nan 4.420 nan 0.000 0.261 468 P C -0.401 176.687 177.300 -0.353 0.000 1.268 468 P CA 0.421 62.922 63.100 -0.998 0.000 0.833 468 P CB 0.252 31.431 31.700 -0.868 0.000 1.231 469 L N 0.835 121.993 121.223 -0.109 0.000 2.452 469 L HA 0.161 4.501 4.340 0.000 0.000 0.267 469 L C 1.394 178.235 176.870 -0.049 0.000 1.188 469 L CA -0.536 54.255 54.840 -0.082 0.000 0.821 469 L CB 0.223 42.251 42.059 -0.051 0.000 1.102 469 L HN 0.124 nan 8.230 nan 0.000 0.470 470 C N 0.018 119.186 119.300 -0.219 0.000 2.407 470 C HA 0.746 5.206 4.460 0.000 0.000 0.366 470 C C 1.546 176.126 174.990 -0.683 0.000 1.213 470 C CA -0.266 58.569 59.018 -0.305 0.000 2.011 470 C CB 0.986 28.605 27.740 -0.200 0.000 2.306 470 C HN 0.950 nan 8.230 nan 0.000 0.527 471 A N 0.306 122.731 122.820 -0.658 0.000 1.933 471 A HA -0.050 4.270 4.320 0.000 0.000 0.218 471 A C 1.941 179.336 177.584 -0.315 0.000 1.175 471 A CA 1.912 53.572 52.037 -0.627 0.000 0.628 471 A CB -0.747 18.157 19.000 -0.162 0.000 0.814 471 A HN 1.185 nan 8.150 nan 0.000 0.444 472 L N -0.174 120.923 121.223 -0.210 0.000 2.027 472 L HA -0.179 4.161 4.340 0.000 0.000 0.206 472 L C 2.409 179.212 176.870 -0.112 0.000 1.074 472 L CA 2.344 57.126 54.840 -0.097 0.000 0.745 472 L CB -0.845 41.163 42.059 -0.087 0.000 0.898 472 L HN 0.501 nan 8.230 nan 0.000 0.433 473 Q N -0.419 119.269 119.800 -0.185 0.000 2.061 473 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 473 Q C 2.292 178.174 176.000 -0.198 0.000 0.984 473 Q CA 1.901 57.590 55.803 -0.191 0.000 0.846 473 Q CB -0.480 28.138 28.738 -0.200 0.000 0.902 473 Q HN 0.706 nan 8.270 nan 0.000 0.421 474 A N 0.648 123.311 122.820 -0.262 0.000 1.892 474 A HA -0.232 4.088 4.320 0.000 0.000 0.218 474 A C 1.903 179.440 177.584 -0.078 0.000 1.188 474 A CA 1.556 53.477 52.037 -0.193 0.000 0.631 474 A CB -0.876 17.924 19.000 -0.333 0.000 0.822 474 A HN 0.468 nan 8.150 nan 0.000 0.447 475 F N 0.862 120.677 119.950 -0.225 0.000 2.113 475 F HA 0.016 4.543 4.527 0.000 0.000 0.297 475 F C 2.529 178.179 175.800 -0.250 0.000 1.103 475 F CA 1.008 58.895 58.000 -0.189 0.000 1.248 475 F CB -0.658 38.250 39.000 -0.154 0.000 0.999 475 F HN 0.241 nan 8.300 nan 0.000 0.475 476 A N 0.644 123.294 122.820 -0.282 0.000 1.933 476 A HA -0.148 4.172 4.320 0.000 0.000 0.218 476 A C 2.308 179.627 177.584 -0.441 0.000 1.175 476 A CA 1.933 53.718 52.037 -0.419 0.000 0.628 476 A CB -1.243 17.613 19.000 -0.240 0.000 0.814 476 A HN 0.489 nan 8.150 nan 0.000 0.444 477 I N -0.187 120.183 120.570 -0.333 0.000 2.163 477 I HA -0.308 3.862 4.170 0.000 0.000 0.243 477 I C 2.988 178.871 176.117 -0.391 0.000 1.085 477 I CA 1.214 62.315 61.300 -0.332 0.000 1.347 477 I CB -0.346 37.508 38.000 -0.243 0.000 1.044 477 I HN 0.350 nan 8.210 nan 0.000 0.408 478 A N 0.771 123.346 122.820 -0.407 0.000 1.902 478 A HA -0.168 4.152 4.320 0.000 0.000 0.217 478 A C 2.317 179.476 177.584 -0.708 0.000 1.181 478 A CA 1.448 53.094 52.037 -0.652 0.000 0.623 478 A CB -0.937 17.566 19.000 -0.829 0.000 0.818 478 A HN 0.391 nan 8.150 nan 0.000 0.443 479 L N 0.565 121.329 121.223 -0.764 0.000 2.079 479 L HA -0.218 4.122 4.340 0.000 0.000 0.210 479 L C 3.011 179.402 176.870 -0.797 0.000 1.081 479 L CA 1.655 55.965 54.840 -0.884 0.000 0.752 479 L CB -0.597 40.675 42.059 -1.311 0.000 0.896 479 L HN 0.656 nan 8.230 nan 0.000 0.433 480 S N -0.696 114.517 115.700 -0.811 0.000 2.419 480 S HA -0.191 4.279 4.470 0.000 0.000 0.235 480 S C 2.064 176.179 174.600 -0.808 0.000 1.019 480 S CA 1.299 58.878 58.200 -1.035 0.000 0.982 480 S CB -0.557 62.001 63.200 -1.071 0.000 0.789 480 S HN 0.568 nan 8.310 nan 0.000 0.490 481 S N 0.081 115.437 115.700 -0.574 0.000 2.489 481 S HA 0.223 4.693 4.470 0.000 0.000 0.228 481 S C 0.363 174.641 174.600 -0.537 0.000 0.995 481 S CA -0.475 57.401 58.200 -0.541 0.000 0.934 481 S CB -0.723 62.279 63.200 -0.331 0.000 0.771 481 S HN 0.410 nan 8.310 nan 0.000 0.522 482 F N 3.312 123.048 119.950 -0.356 0.000 2.378 482 F HA 0.476 5.003 4.527 0.000 0.000 0.319 482 F C 0.957 176.694 175.800 -0.104 0.000 1.155 482 F CA -0.512 57.380 58.000 -0.179 0.000 1.157 482 F CB 0.618 39.520 39.000 -0.164 0.000 1.252 482 F HN 0.278 nan 8.300 nan 0.000 0.550 483 D N 0.000 120.539 120.400 0.232 0.000 6.856 483 D HA 0.000 4.640 4.640 0.000 0.000 0.175 483 D CA 0.000 54.121 54.000 0.202 0.000 0.868 483 D CB 0.000 40.876 40.800 0.126 0.000 0.688 483 D HN 0.000 nan 8.370 nan 0.000 0.683