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 3kb5_1_A DATA FIRST_RESID 278 DATA SEQUENCE RKMFRALMPA LEELTFDPSS AHPSLVVSSS GRRVECSEQK APPAGEDPRQ DATA SEQUENCE FDKAVAVVAH QQLSEGEHYW EVDVGDKPRW ALGVIAAEAP RRGRLHAVPS DATA SEQUENCE QGLWLLGLRE GKILEAHVEA KEPRALRSPE RRPTRIGLYL SFGDGVLSFY DATA SEQUENCE DASDADALVP LFAFHERLPR PVYPFFDVCW HDKGKNAQPL LLV 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 278 R HA 0.000 nan 4.340 nan 0.000 0.208 278 R C 0.000 176.320 176.300 0.033 0.000 0.893 278 R CA 0.000 56.163 56.100 0.105 0.000 0.921 278 R CB 0.000 30.369 30.300 0.116 0.000 0.687 279 K N 0.834 121.211 120.400 -0.039 0.000 2.103 279 K HA 0.087 4.359 4.320 -0.081 0.000 0.204 279 K C 1.789 178.335 176.600 -0.090 0.000 1.052 279 K CA 1.100 57.358 56.287 -0.049 0.000 0.945 279 K CB 0.068 32.538 32.500 -0.050 0.000 0.722 279 K HN 0.001 nan 8.250 nan 0.000 0.443 280 M N 0.264 119.763 119.600 -0.168 0.000 2.099 280 M HA -0.084 4.347 4.480 -0.081 0.000 0.262 280 M C 2.065 178.256 176.300 -0.181 0.000 1.067 280 M CA 1.617 56.790 55.300 -0.212 0.000 1.124 280 M CB -0.970 31.437 32.600 -0.322 0.000 1.353 280 M HN 0.096 nan 8.290 nan 0.000 0.410 281 F N 0.236 120.088 119.950 -0.163 0.000 2.063 281 F HA -0.351 4.051 4.527 -0.207 0.000 0.298 281 F C 2.733 178.321 175.800 -0.354 0.000 1.109 281 F CA 1.447 59.281 58.000 -0.277 0.000 1.212 281 F CB -0.554 38.271 39.000 -0.291 0.000 0.973 281 F HN 0.142 nan 8.300 nan 0.000 0.480 282 R N 1.200 121.658 120.500 -0.068 0.000 2.096 282 R HA -0.195 4.096 4.340 -0.081 0.000 0.240 282 R C 1.975 178.177 176.300 -0.163 0.000 1.139 282 R CA 1.870 57.880 56.100 -0.149 0.000 0.952 282 R CB -1.025 29.232 30.300 -0.071 0.000 0.854 282 R HN 0.234 nan 8.270 nan 0.000 0.436 283 A N -0.056 122.693 122.820 -0.118 0.000 1.970 283 A HA 0.063 4.334 4.320 -0.081 0.000 0.216 283 A C 2.159 179.672 177.584 -0.118 0.000 1.170 283 A CA 1.023 52.998 52.037 -0.103 0.000 0.645 283 A CB -0.335 18.617 19.000 -0.080 0.000 0.816 283 A HN 0.355 nan 8.150 nan 0.000 0.447 284 L N -0.140 120.999 121.223 -0.139 0.000 2.465 284 L HA 0.020 4.311 4.340 -0.081 0.000 0.224 284 L C 0.487 177.243 176.870 -0.190 0.000 1.145 284 L CA -0.141 54.617 54.840 -0.138 0.000 0.834 284 L CB -0.402 41.585 42.059 -0.120 0.000 0.944 284 L HN 0.336 nan 8.230 nan 0.000 0.451 285 M N 1.418 120.847 119.600 -0.284 0.000 2.233 285 M HA 0.226 4.657 4.480 -0.081 0.000 0.350 285 M C -1.835 174.374 176.300 -0.152 0.000 1.176 285 M CA -1.903 53.176 55.300 -0.369 0.000 1.150 285 M CB 0.068 32.174 32.600 -0.823 0.000 1.530 285 M HN -0.165 nan 8.290 nan 0.000 0.459 286 P HA 0.258 nan 4.420 nan 0.000 0.275 286 P C -0.822 176.554 177.300 0.126 0.000 1.266 286 P CA -0.505 62.645 63.100 0.082 0.000 0.793 286 P CB 0.285 32.072 31.700 0.144 0.000 1.074 287 A N 0.868 123.759 122.820 0.117 0.000 2.561 287 A HA 0.048 4.319 4.320 -0.081 0.000 0.234 287 A C 0.352 178.067 177.584 0.219 0.000 1.055 287 A CA -0.203 51.915 52.037 0.135 0.000 0.756 287 A CB -0.732 18.326 19.000 0.097 0.000 0.986 287 A HN 0.568 nan 8.150 nan 0.000 0.505 288 L N 1.272 122.630 121.223 0.226 0.000 2.559 288 L HA 0.104 4.395 4.340 -0.081 0.000 0.274 288 L C 0.718 177.709 176.870 0.200 0.000 1.205 288 L CA 0.526 55.519 54.840 0.256 0.000 0.907 288 L CB 0.051 42.223 42.059 0.189 0.000 1.153 288 L HN 0.818 nan 8.230 nan 0.000 0.490 289 E N 3.743 124.086 120.200 0.239 0.000 2.384 289 E HA -0.012 4.289 4.350 -0.081 0.000 0.266 289 E C -0.401 176.243 176.600 0.073 0.000 1.012 289 E CA 0.214 56.719 56.400 0.175 0.000 0.901 289 E CB 0.473 30.291 29.700 0.197 0.000 0.967 289 E HN 0.537 nan 8.360 nan 0.000 0.435 290 E N 5.187 125.406 120.200 0.032 0.000 1.996 290 E HA 0.202 4.503 4.350 -0.081 0.000 0.280 290 E C -0.942 175.620 176.600 -0.063 0.000 1.092 290 E CA -0.219 56.174 56.400 -0.012 0.000 0.862 290 E CB 0.170 29.869 29.700 -0.003 0.000 1.066 290 E HN 0.460 nan 8.360 nan 0.000 0.396 291 L N 3.251 124.406 121.223 -0.113 0.000 2.323 291 L HA 0.594 4.885 4.340 -0.081 0.000 0.265 291 L C -0.211 176.526 176.870 -0.222 0.000 1.012 291 L CA -0.918 53.819 54.840 -0.172 0.000 0.820 291 L CB 2.336 44.239 42.059 -0.260 0.000 1.334 291 L HN 0.537 nan 8.230 nan 0.000 0.427 292 T N -2.260 112.190 114.554 -0.174 0.000 2.933 292 T HA 0.560 4.861 4.350 -0.081 0.000 0.305 292 T C -0.691 173.915 174.700 -0.156 0.000 1.092 292 T CA -0.658 61.336 62.100 -0.176 0.000 1.008 292 T CB 1.145 70.063 68.868 0.084 0.000 1.102 292 T HN 0.069 nan 8.240 nan 0.000 0.469 293 F N 1.988 121.869 119.950 -0.115 0.000 2.495 293 F HA 0.335 4.814 4.527 -0.081 0.000 0.365 293 F C 1.057 176.669 175.800 -0.312 0.000 1.090 293 F CA -0.636 57.239 58.000 -0.207 0.000 1.235 293 F CB 0.379 39.241 39.000 -0.230 0.000 1.119 293 F HN 0.623 nan 8.300 nan 0.000 0.562 294 D N 5.552 125.791 120.400 -0.269 0.000 2.365 294 D HA 0.197 4.788 4.640 -0.081 0.000 0.237 294 D C -1.864 174.323 176.300 -0.188 0.000 1.190 294 D CA -2.350 51.262 54.000 -0.646 0.000 0.867 294 D CB 1.270 41.756 40.800 -0.524 0.000 1.050 294 D HN 0.146 nan 8.370 nan 0.000 0.491 295 P HA -0.149 nan 4.420 nan 0.000 0.218 295 P C 1.244 178.541 177.300 -0.004 0.000 1.148 295 P CA 1.067 64.165 63.100 -0.004 0.000 0.822 295 P CB 0.129 31.853 31.700 0.041 0.000 0.784 296 S N -2.068 113.626 115.700 -0.010 0.000 2.515 296 S HA -0.034 4.387 4.470 -0.081 0.000 0.231 296 S C 1.974 176.555 174.600 -0.031 0.000 0.987 296 S CA 1.106 59.299 58.200 -0.011 0.000 0.936 296 S CB -0.995 62.205 63.200 -0.000 0.000 0.766 296 S HN 0.081 nan 8.310 nan 0.000 0.528 297 S N 0.742 116.423 115.700 -0.032 0.000 2.502 297 S HA 0.552 4.973 4.470 -0.081 0.000 0.215 297 S C 0.829 175.503 174.600 0.124 0.000 1.009 297 S CA 0.092 58.279 58.200 -0.022 0.000 0.908 297 S CB -0.427 62.750 63.200 -0.040 0.000 0.801 297 S HN 0.751 nan 8.310 nan 0.000 0.505 298 A N 2.649 125.530 122.820 0.100 0.000 2.498 298 A HA 0.252 4.524 4.320 -0.081 0.000 0.239 298 A C 0.278 177.960 177.584 0.163 0.000 1.068 298 A CA -0.191 51.926 52.037 0.133 0.000 0.766 298 A CB -0.255 18.766 19.000 0.034 0.000 1.003 298 A HN 0.677 nan 8.150 nan 0.000 0.497 299 H N 4.243 123.382 119.070 0.115 0.000 3.016 299 H HA 0.005 4.512 4.556 -0.081 0.000 0.345 299 H C -1.359 174.001 175.328 0.054 0.000 1.066 299 H CA -0.414 55.697 56.048 0.104 0.000 1.390 299 H CB 0.979 30.786 29.762 0.074 0.000 1.344 299 H HN 0.421 nan 8.280 nan 0.000 0.605 300 P HA -0.172 nan 4.420 nan 0.000 0.220 300 P C 1.188 178.558 177.300 0.117 0.000 1.144 300 P CA 1.716 64.786 63.100 -0.049 0.000 0.800 300 P CB 0.080 31.691 31.700 -0.149 0.000 0.772 301 S N -1.584 114.341 115.700 0.376 0.000 2.561 301 S HA 0.052 4.473 4.470 -0.081 0.000 0.225 301 S C 0.986 175.658 174.600 0.121 0.000 0.977 301 S CA -0.119 58.229 58.200 0.246 0.000 0.926 301 S CB -0.932 62.437 63.200 0.283 0.000 0.769 301 S HN 0.048 nan 8.310 nan 0.000 0.533 302 L N 1.399 122.694 121.223 0.119 0.000 2.379 302 L HA 0.693 4.985 4.340 -0.081 0.000 0.269 302 L C -0.314 176.552 176.870 -0.007 0.000 1.084 302 L CA -0.890 53.960 54.840 0.017 0.000 0.802 302 L CB 1.635 43.685 42.059 -0.016 0.000 1.175 302 L HN 0.086 nan 8.230 nan 0.000 0.448 303 V N 3.005 122.894 119.914 -0.041 0.000 2.577 303 V HA 0.489 4.560 4.120 -0.081 0.000 0.303 303 V C -0.629 175.436 176.094 -0.049 0.000 1.042 303 V CA -0.463 61.818 62.300 -0.032 0.000 0.872 303 V CB 2.261 34.069 31.823 -0.025 0.000 0.998 303 V HN 0.413 nan 8.190 nan 0.000 0.423 304 V N 6.976 126.876 119.914 -0.023 0.000 2.472 304 V HA 0.839 4.911 4.120 -0.081 0.000 0.290 304 V C 0.334 176.449 176.094 0.033 0.000 1.037 304 V CA 0.473 62.776 62.300 0.005 0.000 0.908 304 V CB 1.568 33.419 31.823 0.046 0.000 0.985 304 V HN 1.175 nan 8.190 nan 0.000 0.454 305 S N 1.855 117.586 115.700 0.051 0.000 2.819 305 S HA 0.620 5.041 4.470 -0.081 0.000 0.299 305 S C -0.131 174.499 174.600 0.050 0.000 1.192 305 S CA -0.210 58.014 58.200 0.041 0.000 0.847 305 S CB 1.645 64.856 63.200 0.019 0.000 1.224 305 S HN 1.041 nan 8.310 nan 0.000 0.537 306 S N 0.620 116.338 115.700 0.030 0.000 3.628 306 S HA -0.107 4.314 4.470 -0.081 0.000 0.373 306 S C 0.379 174.988 174.600 0.016 0.000 0.968 306 S CA 0.661 58.874 58.200 0.021 0.000 1.215 306 S CB -2.379 60.834 63.200 0.022 0.000 0.912 306 S HN 1.800 nan 8.310 nan 0.000 0.495 307 S N -1.335 114.376 115.700 0.018 0.000 3.614 307 S HA -0.144 4.277 4.470 -0.081 0.000 0.360 307 S C 1.478 176.084 174.600 0.010 0.000 1.023 307 S CA 1.109 59.316 58.200 0.011 0.000 1.114 307 S CB -1.744 61.453 63.200 -0.005 0.000 0.907 307 S HN 2.505 nan 8.310 nan 0.000 0.470 308 G N 0.262 109.089 108.800 0.045 0.000 2.148 308 G HA2 -0.348 3.563 3.960 -0.081 0.000 0.254 308 G HA3 -0.348 3.563 3.960 -0.081 0.000 0.254 308 G C 0.439 175.299 174.900 -0.067 0.000 0.981 308 G CA 0.637 45.772 45.100 0.059 0.000 0.670 308 G HN 0.658 nan 8.290 nan 0.000 0.528 309 R N -0.688 119.787 120.500 -0.042 0.000 2.397 309 R HA 0.271 4.562 4.340 -0.081 0.000 0.241 309 R C 1.044 177.421 176.300 0.127 0.000 0.914 309 R CA 0.114 56.126 56.100 -0.147 0.000 1.071 309 R CB 0.623 30.856 30.300 -0.111 0.000 1.116 309 R HN 0.375 nan 8.270 nan 0.000 0.524 310 R N 0.604 121.269 120.500 0.275 0.000 2.628 310 R HA 0.463 4.754 4.340 -0.081 0.000 0.288 310 R C -1.874 174.481 176.300 0.092 0.000 0.980 310 R CA -0.513 55.718 56.100 0.218 0.000 0.891 310 R CB 2.266 32.612 30.300 0.077 0.000 1.188 310 R HN -0.078 nan 8.270 nan 0.000 0.450 311 V N 4.147 123.969 119.914 -0.154 0.000 2.888 311 V HA 0.606 4.678 4.120 -0.081 0.000 0.309 311 V C -1.647 174.307 176.094 -0.234 0.000 1.114 311 V CA -0.150 61.944 62.300 -0.343 0.000 0.940 311 V CB 2.000 33.297 31.823 -0.876 0.000 1.021 311 V HN 1.033 nan 8.190 nan 0.000 0.426 312 E N 4.290 124.391 120.200 -0.164 0.000 2.429 312 E HA 0.372 4.673 4.350 -0.081 0.000 0.280 312 E C -1.620 174.924 176.600 -0.093 0.000 1.068 312 E CA -0.857 55.474 56.400 -0.116 0.000 0.837 312 E CB 1.579 31.230 29.700 -0.082 0.000 1.357 312 E HN 0.579 nan 8.360 nan 0.000 0.455 313 C N 1.338 120.588 119.300 -0.083 0.000 2.576 313 C HA 0.392 4.803 4.460 -0.081 0.000 0.401 313 C C 0.643 175.577 174.990 -0.094 0.000 1.314 313 C CA -0.056 58.917 59.018 -0.075 0.000 1.855 313 C CB 0.011 27.702 27.740 -0.082 0.000 2.537 313 C HN 0.531 nan 8.230 nan 0.000 0.578 314 S N 2.591 118.251 115.700 -0.067 0.000 2.404 314 S HA 0.207 4.629 4.470 -0.081 0.000 0.309 314 S C -0.181 174.364 174.600 -0.092 0.000 1.076 314 S CA -0.337 57.822 58.200 -0.069 0.000 1.095 314 S CB -0.085 63.094 63.200 -0.035 0.000 0.972 314 S HN 0.711 nan 8.310 nan 0.000 0.484 315 E N 3.998 124.109 120.200 -0.148 0.000 1.814 315 E HA 0.212 4.513 4.350 -0.081 0.000 0.264 315 E C 0.749 177.292 176.600 -0.095 0.000 1.179 315 E CA 0.030 56.320 56.400 -0.183 0.000 0.972 315 E CB 0.493 30.009 29.700 -0.306 0.000 1.077 315 E HN 0.872 nan 8.360 nan 0.000 0.417 316 Q N 1.350 121.119 119.800 -0.051 0.000 1.915 316 Q HA 0.378 4.669 4.340 -0.081 0.000 0.153 316 Q C -0.404 175.595 176.000 -0.001 0.000 0.480 316 Q CA -0.488 55.301 55.803 -0.023 0.000 0.723 316 Q CB 0.715 29.443 28.738 -0.017 0.000 0.940 316 Q HN -0.032 nan 8.270 nan 0.000 0.357 317 K N 0.865 121.271 120.400 0.010 0.000 2.764 317 K HA 0.560 4.831 4.320 -0.081 0.000 0.239 317 K C -1.564 175.056 176.600 0.035 0.000 1.048 317 K CA -0.279 56.022 56.287 0.025 0.000 1.057 317 K CB 1.979 34.490 32.500 0.017 0.000 1.251 317 K HN 0.462 nan 8.250 nan 0.000 0.524 318 A N 4.393 127.248 122.820 0.058 0.000 2.524 318 A HA 0.087 4.359 4.320 -0.081 0.000 0.271 318 A C -1.446 176.167 177.584 0.049 0.000 1.097 318 A CA -0.418 51.665 52.037 0.077 0.000 0.791 318 A CB -0.817 18.263 19.000 0.133 0.000 1.028 318 A HN 0.400 nan 8.150 nan 0.000 0.518 319 P HA 0.363 nan 4.420 nan 0.000 0.276 319 P C -2.655 174.639 177.300 -0.010 0.000 1.252 319 P CA -1.333 61.772 63.100 0.008 0.000 0.802 319 P CB 0.090 31.791 31.700 0.002 0.000 1.035 320 P HA 0.164 nan 4.420 nan 0.000 0.272 320 P C -0.442 176.827 177.300 -0.052 0.000 1.223 320 P CA -0.188 62.894 63.100 -0.030 0.000 0.784 320 P CB 0.453 32.142 31.700 -0.018 0.000 0.923 321 A N 2.231 125.007 122.820 -0.074 0.000 2.386 321 A HA 0.536 4.807 4.320 -0.081 0.000 0.248 321 A C 0.995 178.546 177.584 -0.054 0.000 1.082 321 A CA 0.127 52.112 52.037 -0.088 0.000 0.789 321 A CB -0.414 18.522 19.000 -0.107 0.000 1.025 321 A HN 0.654 nan 8.150 nan 0.000 0.490 322 G N -0.650 108.120 108.800 -0.050 0.000 2.588 322 G HA2 0.400 4.311 3.960 -0.081 0.000 0.278 322 G HA3 0.400 4.311 3.960 -0.081 0.000 0.278 322 G C 0.270 175.148 174.900 -0.037 0.000 1.307 322 G CA -0.279 44.799 45.100 -0.037 0.000 1.016 322 G HN 0.667 nan 8.290 nan 0.000 0.503 323 E N -0.467 119.714 120.200 -0.030 0.000 2.479 323 E HA 0.022 4.323 4.350 -0.081 0.000 0.193 323 E C -0.082 176.497 176.600 -0.034 0.000 1.049 323 E CA -0.132 56.251 56.400 -0.029 0.000 0.870 323 E CB 0.377 30.064 29.700 -0.021 0.000 0.944 323 E HN 0.404 nan 8.360 nan 0.000 0.492 324 D N 1.935 122.310 120.400 -0.042 0.000 2.317 324 D HA 0.036 4.627 4.640 -0.081 0.000 0.252 324 D C -1.457 174.800 176.300 -0.073 0.000 1.174 324 D CA -2.193 51.776 54.000 -0.051 0.000 0.866 324 D CB 1.428 42.198 40.800 -0.051 0.000 1.127 324 D HN -0.124 nan 8.370 nan 0.000 0.467 325 P HA -0.065 nan 4.420 nan 0.000 0.234 325 P C 0.837 178.039 177.300 -0.162 0.000 1.167 325 P CA 0.468 63.511 63.100 -0.096 0.000 0.763 325 P CB 0.378 32.037 31.700 -0.068 0.000 0.835 326 R N -0.380 120.024 120.500 -0.161 0.000 2.189 326 R HA 0.017 4.308 4.340 -0.081 0.000 0.218 326 R C 1.575 177.686 176.300 -0.315 0.000 1.074 326 R CA 0.412 56.375 56.100 -0.229 0.000 0.991 326 R CB -0.163 30.040 30.300 -0.161 0.000 0.883 326 R HN 0.338 nan 8.270 nan 0.000 0.457 327 Q N 0.842 120.505 119.800 -0.227 0.000 2.278 327 Q HA 0.133 4.424 4.340 -0.081 0.000 0.257 327 Q C -1.097 174.799 176.000 -0.174 0.000 0.928 327 Q CA -0.561 55.135 55.803 -0.178 0.000 0.932 327 Q CB 0.677 29.367 28.738 -0.079 0.000 1.221 327 Q HN -0.073 nan 8.270 nan 0.000 0.434 328 F N 3.245 123.209 119.950 0.025 0.000 2.529 328 F HA -0.025 4.453 4.527 -0.082 0.000 0.365 328 F C 1.315 177.124 175.800 0.015 0.000 1.102 328 F CA 0.378 58.420 58.000 0.069 0.000 1.271 328 F CB 0.639 39.723 39.000 0.141 0.000 1.120 328 F HN 0.693 nan 8.300 nan 0.000 0.579 329 D N 0.335 120.846 120.400 0.184 0.000 2.454 329 D HA 0.005 4.597 4.640 -0.081 0.000 0.219 329 D C 1.103 177.481 176.300 0.129 0.000 1.081 329 D CA 0.428 54.441 54.000 0.021 0.000 0.867 329 D CB 0.214 41.009 40.800 -0.008 0.000 1.054 329 D HN 0.297 nan 8.370 nan 0.000 0.500 330 K N 0.725 121.278 120.400 0.255 0.000 2.325 330 K HA 0.364 4.635 4.320 -0.081 0.000 0.203 330 K C 0.828 177.573 176.600 0.241 0.000 1.128 330 K CA 0.335 56.761 56.287 0.232 0.000 0.931 330 K CB 0.239 32.811 32.500 0.120 0.000 1.125 330 K HN 0.134 nan 8.250 nan 0.000 0.487 331 A N 2.148 125.111 122.820 0.238 0.000 2.450 331 A HA 0.274 4.545 4.320 -0.081 0.000 0.255 331 A C 0.325 177.936 177.584 0.045 0.000 1.096 331 A CA -0.250 51.846 52.037 0.099 0.000 0.778 331 A CB 0.209 19.259 19.000 0.084 0.000 1.031 331 A HN -0.006 nan 8.150 nan 0.000 0.494 332 V N 3.070 122.886 119.914 -0.163 0.000 2.055 332 V HA 0.416 4.487 4.120 -0.081 0.000 0.248 332 V C 0.825 176.770 176.094 -0.249 0.000 1.476 332 V CA 0.816 62.917 62.300 -0.331 0.000 1.417 332 V CB -1.361 30.256 31.823 -0.343 0.000 1.465 332 V HN 1.028 nan 8.190 nan 0.000 0.502 333 A N 2.984 125.616 122.820 -0.314 0.000 2.483 333 A HA 0.988 5.259 4.320 -0.081 0.000 0.286 333 A C -0.918 176.427 177.584 -0.399 0.000 1.207 333 A CA -0.692 50.964 52.037 -0.634 0.000 0.764 333 A CB 2.537 20.757 19.000 -1.301 0.000 1.341 333 A HN 0.608 nan 8.150 nan 0.000 0.428 334 V N -0.419 119.263 119.914 -0.388 0.000 3.147 334 V HA 0.667 4.738 4.120 -0.081 0.000 0.299 334 V C -1.172 175.058 176.094 0.226 0.000 1.302 334 V CA -0.015 62.311 62.300 0.043 0.000 1.015 334 V CB 2.123 33.889 31.823 -0.095 0.000 1.086 334 V HN 1.755 nan 8.190 nan 0.000 0.437 335 V N 2.662 122.799 119.914 0.371 0.000 3.103 335 V HA 1.056 5.127 4.120 -0.081 0.000 0.318 335 V C 0.352 176.673 176.094 0.377 0.000 1.114 335 V CA -0.277 62.282 62.300 0.432 0.000 1.020 335 V CB 1.426 33.426 31.823 0.296 0.000 1.085 335 V HN 1.713 nan 8.190 nan 0.000 0.446 336 A N -0.597 122.485 122.820 0.437 0.000 2.287 336 A HA 0.525 4.796 4.320 -0.081 0.000 0.273 336 A C 0.717 178.407 177.584 0.177 0.000 1.091 336 A CA 0.050 52.235 52.037 0.248 0.000 0.817 336 A CB -0.248 18.864 19.000 0.186 0.000 1.069 336 A HN 1.089 nan 8.150 nan 0.000 0.492 337 H N -0.448 118.700 119.070 0.129 0.000 2.423 337 H HA -0.027 4.480 4.556 -0.082 0.000 0.297 337 H C 0.099 175.527 175.328 0.167 0.000 1.075 337 H CA 1.388 57.510 56.048 0.124 0.000 1.342 337 H CB 0.078 29.872 29.762 0.053 0.000 1.395 337 H HN 0.619 nan 8.280 nan 0.000 0.530 338 Q N 1.361 121.288 119.800 0.212 0.000 2.296 338 Q HA 0.106 4.397 4.340 -0.081 0.000 0.263 338 Q C -0.362 175.610 176.000 -0.048 0.000 1.026 338 Q CA 0.073 55.911 55.803 0.057 0.000 0.912 338 Q CB 0.983 29.691 28.738 -0.051 0.000 1.198 338 Q HN 0.363 nan 8.270 nan 0.000 0.407 339 Q N 2.768 122.457 119.800 -0.186 0.000 2.235 339 Q HA 0.481 4.772 4.340 -0.081 0.000 0.250 339 Q C -1.189 174.591 176.000 -0.365 0.000 0.909 339 Q CA -0.462 55.012 55.803 -0.548 0.000 0.910 339 Q CB 0.748 29.112 28.738 -0.623 0.000 1.223 339 Q HN 0.617 nan 8.270 nan 0.000 0.432 340 L N 2.447 123.459 121.223 -0.351 0.000 2.341 340 L HA 0.389 4.680 4.340 -0.081 0.000 0.278 340 L C 0.121 176.876 176.870 -0.191 0.000 1.005 340 L CA -0.356 54.338 54.840 -0.243 0.000 0.818 340 L CB 2.010 43.933 42.059 -0.226 0.000 1.259 340 L HN 0.716 nan 8.230 nan 0.000 0.418 341 S N 0.223 115.689 115.700 -0.391 0.000 2.663 341 S HA 0.137 4.559 4.470 -0.081 0.000 0.247 341 S C 0.019 173.776 174.600 -1.405 0.000 1.074 341 S CA -0.248 57.479 58.200 -0.788 0.000 0.955 341 S CB 0.700 63.653 63.200 -0.411 0.000 0.901 341 S HN 0.788 nan 8.310 nan 0.000 0.505 342 E N 0.380 120.144 120.200 -0.726 0.000 2.454 342 E HA 0.579 4.880 4.350 -0.081 0.000 0.279 342 E C 0.121 176.833 176.600 0.186 0.000 1.029 342 E CA -0.366 55.809 56.400 -0.375 0.000 0.831 342 E CB 0.578 30.148 29.700 -0.216 0.000 1.405 342 E HN 0.250 nan 8.360 nan 0.000 0.463 343 G N 0.762 109.667 108.800 0.174 0.000 2.693 343 G HA2 -0.149 3.762 3.960 -0.081 0.000 0.226 343 G HA3 -0.149 3.762 3.960 -0.081 0.000 0.226 343 G C -1.149 173.745 174.900 -0.009 0.000 1.354 343 G CA 0.084 45.217 45.100 0.055 0.000 0.873 343 G HN 0.619 nan 8.290 nan 0.000 0.562 344 E N 0.658 120.710 120.200 -0.247 0.000 2.191 344 E HA 0.766 5.067 4.350 -0.081 0.000 0.274 344 E C -0.004 176.271 176.600 -0.542 0.000 0.948 344 E CA -0.618 55.615 56.400 -0.277 0.000 0.802 344 E CB 1.323 31.002 29.700 -0.035 0.000 1.137 344 E HN 0.563 nan 8.360 nan 0.000 0.397 345 H N 1.176 120.247 119.070 0.002 0.000 2.930 345 H HA 0.360 4.871 4.556 -0.076 0.000 0.371 345 H C -1.506 174.017 175.328 0.325 0.000 1.169 345 H CA -0.700 55.469 56.048 0.202 0.000 1.157 345 H CB 1.809 31.724 29.762 0.255 0.000 1.789 345 H HN 0.564 nan 8.280 nan 0.000 0.547 346 Y N 2.253 122.811 120.300 0.430 0.000 2.396 346 Y HA 0.390 4.920 4.550 -0.034 0.000 0.332 346 Y C -1.845 174.329 175.900 0.457 0.000 1.034 346 Y CA -1.064 57.238 58.100 0.336 0.000 1.057 346 Y CB 1.341 39.950 38.460 0.249 0.000 1.220 346 Y HN 0.775 nan 8.280 nan 0.000 0.440 347 W N 3.890 124.844 121.300 -0.577 0.000 3.062 347 W HA 0.839 5.453 4.660 -0.076 0.000 0.336 347 W C -1.882 174.318 176.519 -0.532 0.000 1.224 347 W CA -0.965 56.133 57.345 -0.411 0.000 1.159 347 W CB 1.240 30.634 29.460 -0.110 0.000 1.454 347 W HN 0.508 nan 8.180 nan 0.000 0.569 348 E N 0.997 121.151 120.200 -0.076 0.000 2.288 348 E HA 0.601 4.902 4.350 -0.081 0.000 0.268 348 E C -1.537 175.115 176.600 0.087 0.000 0.885 348 E CA -1.309 55.040 56.400 -0.084 0.000 0.767 348 E CB 3.034 32.710 29.700 -0.040 0.000 1.220 348 E HN 0.316 nan 8.360 nan 0.000 0.427 349 V N 2.124 122.074 119.914 0.060 0.000 2.577 349 V HA 0.188 4.259 4.120 -0.081 0.000 0.303 349 V C -0.820 175.264 176.094 -0.018 0.000 1.042 349 V CA -0.966 61.385 62.300 0.085 0.000 0.872 349 V CB 1.923 33.849 31.823 0.171 0.000 0.998 349 V HN 0.636 nan 8.190 nan 0.000 0.423 350 D N 2.710 123.104 120.400 -0.010 0.000 2.312 350 D HA 0.299 4.890 4.640 -0.081 0.000 0.252 350 D C 0.806 177.049 176.300 -0.095 0.000 1.150 350 D CA 0.115 54.093 54.000 -0.037 0.000 0.870 350 D CB 2.140 42.937 40.800 -0.005 0.000 1.153 350 D HN 0.477 nan 8.370 nan 0.000 0.457 351 V N 0.789 120.613 119.914 -0.150 0.000 3.635 351 V HA 0.376 4.447 4.120 -0.081 0.000 0.266 351 V C 1.285 177.354 176.094 -0.041 0.000 1.316 351 V CA 0.772 62.939 62.300 -0.223 0.000 1.060 351 V CB -0.341 31.126 31.823 -0.593 0.000 0.820 351 V HN 0.680 nan 8.190 nan 0.000 0.447 352 G N 2.757 111.557 108.800 -0.000 0.000 2.596 352 G HA2 -0.406 3.505 3.960 -0.081 0.000 0.295 352 G HA3 -0.406 3.505 3.960 -0.081 0.000 0.295 352 G C 0.445 175.396 174.900 0.085 0.000 1.240 352 G CA 0.851 45.974 45.100 0.040 0.000 0.985 352 G HN 0.978 nan 8.290 nan 0.000 0.555 353 D N 0.970 121.418 120.400 0.080 0.000 2.358 353 D HA 0.120 4.711 4.640 -0.081 0.000 0.224 353 D C 0.819 177.190 176.300 0.119 0.000 1.123 353 D CA 0.289 54.346 54.000 0.095 0.000 0.833 353 D CB -0.118 40.718 40.800 0.060 0.000 0.946 353 D HN 0.686 nan 8.370 nan 0.000 0.505 354 K N 2.038 122.533 120.400 0.159 0.000 2.472 354 K HA 0.010 4.281 4.320 -0.081 0.000 0.280 354 K C -1.402 175.345 176.600 0.244 0.000 1.028 354 K CA -0.852 55.555 56.287 0.200 0.000 1.045 354 K CB 1.135 33.787 32.500 0.253 0.000 0.902 354 K HN -0.082 nan 8.250 nan 0.000 0.478 355 P HA -0.058 nan 4.420 nan 0.000 0.227 355 P C -0.414 176.851 177.300 -0.059 0.000 1.161 355 P CA 0.846 63.966 63.100 0.034 0.000 0.788 355 P CB 0.516 32.219 31.700 0.005 0.000 0.822 356 R N 0.054 120.548 120.500 -0.009 0.000 2.533 356 R HA 0.370 4.661 4.340 -0.081 0.000 0.288 356 R C -1.111 175.221 176.300 0.055 0.000 1.039 356 R CA -0.476 55.560 56.100 -0.106 0.000 0.909 356 R CB 1.877 32.149 30.300 -0.046 0.000 1.195 356 R HN 0.188 nan 8.270 nan 0.000 0.438 357 W N 0.869 122.180 121.300 0.018 0.000 2.989 357 W HA 0.737 5.347 4.660 -0.083 0.000 0.344 357 W C -2.153 174.390 176.519 0.040 0.000 1.233 357 W CA -1.050 56.309 57.345 0.024 0.000 1.187 357 W CB 1.320 30.804 29.460 0.040 0.000 1.443 357 W HN 0.634 nan 8.180 nan 0.000 0.573 358 A N 1.788 124.936 122.820 0.547 0.000 2.488 358 A HA 0.857 5.128 4.320 -0.081 0.000 0.298 358 A C -1.885 175.999 177.584 0.500 0.000 1.044 358 A CA -0.808 51.501 52.037 0.452 0.000 0.693 358 A CB 1.751 20.872 19.000 0.203 0.000 1.272 358 A HN 0.639 nan 8.150 nan 0.000 0.402 359 L N 1.387 122.920 121.223 0.516 0.000 2.409 359 L HA 0.899 5.190 4.340 -0.081 0.000 0.262 359 L C 0.641 177.842 176.870 0.551 0.000 0.992 359 L CA -0.149 54.956 54.840 0.441 0.000 0.817 359 L CB 2.537 44.822 42.059 0.376 0.000 1.350 359 L HN 1.280 nan 8.230 nan 0.000 0.411 360 G N 0.884 109.978 108.800 0.490 0.000 2.564 360 G HA2 0.393 4.304 3.960 -0.081 0.000 0.139 360 G HA3 0.393 4.304 3.960 -0.081 0.000 0.139 360 G C -1.545 173.604 174.900 0.416 0.000 1.147 360 G CA 0.188 45.618 45.100 0.549 0.000 1.031 360 G HN 0.853 nan 8.290 nan 0.000 0.482 361 V N -1.544 118.595 119.914 0.375 0.000 3.078 361 V HA 0.902 4.973 4.120 -0.081 0.000 0.311 361 V C -0.794 175.500 176.094 0.333 0.000 1.138 361 V CA -0.994 61.506 62.300 0.333 0.000 1.007 361 V CB 1.948 33.902 31.823 0.217 0.000 1.045 361 V HN 1.347 nan 8.190 nan 0.000 0.432 362 I N 2.173 122.945 120.570 0.337 0.000 2.498 362 I HA 0.832 4.953 4.170 -0.081 0.000 0.290 362 I C 0.569 176.923 176.117 0.394 0.000 1.032 362 I CA -0.753 60.720 61.300 0.288 0.000 1.073 362 I CB 1.696 39.823 38.000 0.212 0.000 1.251 362 I HN 1.212 nan 8.210 nan 0.000 0.426 363 A N 5.036 128.122 122.820 0.443 0.000 2.498 363 A HA 0.428 4.699 4.320 -0.081 0.000 0.239 363 A C 1.254 179.020 177.584 0.303 0.000 1.068 363 A CA 0.563 52.829 52.037 0.381 0.000 0.766 363 A CB 0.662 19.897 19.000 0.391 0.000 1.003 363 A HN 1.071 nan 8.150 nan 0.000 0.497 364 A N 1.005 123.994 122.820 0.282 0.000 1.972 364 A HA -0.074 4.197 4.320 -0.081 0.000 0.219 364 A C 1.571 179.272 177.584 0.195 0.000 1.169 364 A CA 1.633 53.863 52.037 0.321 0.000 0.635 364 A CB -0.246 18.905 19.000 0.251 0.000 0.810 364 A HN 0.797 nan 8.150 nan 0.000 0.446 365 E N -0.096 120.192 120.200 0.148 0.000 2.489 365 E HA 0.243 4.544 4.350 -0.081 0.000 0.193 365 E C 0.674 177.320 176.600 0.076 0.000 1.057 365 E CA 0.475 56.932 56.400 0.096 0.000 0.866 365 E CB -0.162 29.588 29.700 0.082 0.000 0.916 365 E HN 0.558 nan 8.360 nan 0.000 0.500 366 A N 3.480 126.357 122.820 0.095 0.000 2.371 366 A HA 0.312 4.583 4.320 -0.081 0.000 0.257 366 A C -2.031 175.578 177.584 0.041 0.000 1.089 366 A CA -1.098 50.975 52.037 0.060 0.000 0.794 366 A CB -0.133 18.904 19.000 0.062 0.000 1.029 366 A HN -0.102 nan 8.150 nan 0.000 0.488 367 P HA 0.265 nan 4.420 nan 0.000 0.275 367 P C -0.365 176.962 177.300 0.045 0.000 1.227 367 P CA -0.111 63.002 63.100 0.022 0.000 0.781 367 P CB 0.934 32.652 31.700 0.029 0.000 0.906 368 R N 1.062 121.550 120.500 -0.021 0.000 2.476 368 R HA 0.186 4.477 4.340 -0.081 0.000 0.276 368 R C 0.516 176.846 176.300 0.049 0.000 0.941 368 R CA -0.301 55.769 56.100 -0.050 0.000 1.088 368 R CB 0.539 30.465 30.300 -0.623 0.000 1.216 368 R HN 0.368 nan 8.270 nan 0.000 0.533 369 R N 1.041 121.558 120.500 0.030 0.000 2.474 369 R HA 0.494 4.785 4.340 -0.081 0.000 0.295 369 R C 0.500 176.846 176.300 0.075 0.000 0.980 369 R CA 0.083 56.211 56.100 0.047 0.000 0.934 369 R CB 1.327 31.629 30.300 0.004 0.000 1.101 369 R HN 0.260 nan 8.270 nan 0.000 0.469 370 G N 1.622 110.469 108.800 0.078 0.000 2.760 370 G HA2 -0.285 3.627 3.960 -0.081 0.000 0.246 370 G HA3 -0.285 3.627 3.960 -0.081 0.000 0.246 370 G C -0.685 174.259 174.900 0.073 0.000 1.359 370 G CA -0.503 44.637 45.100 0.067 0.000 0.861 370 G HN 0.643 nan 8.290 nan 0.000 0.541 371 R N -0.313 120.208 120.500 0.034 0.000 2.449 371 R HA 0.424 4.715 4.340 -0.081 0.000 0.296 371 R C 0.597 176.866 176.300 -0.053 0.000 1.047 371 R CA -0.209 55.874 56.100 -0.028 0.000 1.018 371 R CB -0.134 30.116 30.300 -0.083 0.000 0.962 371 R HN 0.456 nan 8.270 nan 0.000 0.428 372 L N 4.250 125.440 121.223 -0.055 0.000 2.360 372 L HA 0.315 4.607 4.340 -0.081 0.000 0.271 372 L C -0.402 176.348 176.870 -0.199 0.000 1.057 372 L CA -0.894 53.932 54.840 -0.022 0.000 0.803 372 L CB 1.401 43.490 42.059 0.051 0.000 1.207 372 L HN 0.692 nan 8.230 nan 0.000 0.445 373 H N 1.118 120.158 119.070 -0.049 0.000 2.581 373 H HA 0.350 4.857 4.556 -0.082 0.000 0.308 373 H C 0.047 175.306 175.328 -0.115 0.000 1.040 373 H CA -0.539 55.470 56.048 -0.065 0.000 1.231 373 H CB 1.378 31.106 29.762 -0.057 0.000 1.396 373 H HN 0.651 nan 8.280 nan 0.000 0.467 374 A N 4.062 126.852 122.820 -0.051 0.000 2.981 374 A HA 0.429 4.700 4.320 -0.081 0.000 0.280 374 A C -0.077 177.468 177.584 -0.065 0.000 1.743 374 A CA -0.261 51.697 52.037 -0.131 0.000 1.430 374 A CB -1.134 17.712 19.000 -0.256 0.000 1.085 374 A HN 0.493 nan 8.150 nan 0.000 0.597 375 V N -0.886 118.943 119.914 -0.141 0.000 2.888 375 V HA 0.527 4.598 4.120 -0.081 0.000 0.309 375 V C -2.563 173.293 176.094 -0.398 0.000 1.114 375 V CA -2.025 60.180 62.300 -0.157 0.000 0.940 375 V CB 1.787 33.566 31.823 -0.073 0.000 1.021 375 V HN 0.273 nan 8.190 nan 0.000 0.426 376 P HA -0.178 nan 4.420 nan 0.000 0.216 376 P C 1.952 178.861 177.300 -0.652 0.000 1.154 376 P CA 2.621 65.131 63.100 -0.984 0.000 0.865 376 P CB 0.104 31.481 31.700 -0.538 0.000 0.789 377 S N -0.833 114.689 115.700 -0.296 0.000 2.419 377 S HA -0.225 4.196 4.470 -0.081 0.000 0.235 377 S C 1.644 176.130 174.600 -0.189 0.000 1.019 377 S CA 1.144 59.244 58.200 -0.167 0.000 0.982 377 S CB -1.177 61.970 63.200 -0.089 0.000 0.789 377 S HN 0.303 nan 8.310 nan 0.000 0.490 378 Q N 0.566 120.216 119.800 -0.250 0.000 2.222 378 Q HA 0.370 4.661 4.340 -0.081 0.000 0.206 378 Q C 0.961 176.816 176.000 -0.242 0.000 0.877 378 Q CA 0.201 55.889 55.803 -0.192 0.000 0.958 378 Q CB 0.495 29.151 28.738 -0.136 0.000 1.075 378 Q HN 0.788 nan 8.270 nan 0.000 0.483 379 G N 1.005 109.533 108.800 -0.453 0.000 2.141 379 G HA2 -0.239 3.672 3.960 -0.081 0.000 0.231 379 G HA3 -0.239 3.672 3.960 -0.081 0.000 0.231 379 G C -0.199 174.344 174.900 -0.595 0.000 0.984 379 G CA -0.310 44.510 45.100 -0.467 0.000 0.660 379 G HN 0.272 nan 8.290 nan 0.000 0.525 380 L N 0.214 120.945 121.223 -0.819 0.000 2.356 380 L HA 0.606 4.898 4.340 -0.081 0.000 0.277 380 L C -0.328 176.114 176.870 -0.713 0.000 0.996 380 L CA -1.023 53.478 54.840 -0.565 0.000 0.822 380 L CB 1.245 43.032 42.059 -0.454 0.000 1.256 380 L HN 0.152 nan 8.230 nan 0.000 0.413 381 W N 6.099 127.242 121.300 -0.262 0.000 2.413 381 W HA 0.481 5.096 4.660 -0.075 0.000 0.308 381 W C -1.316 175.232 176.519 0.048 0.000 0.997 381 W CA -0.528 56.555 57.345 -0.437 0.000 1.447 381 W CB 1.767 30.886 29.460 -0.569 0.000 1.263 381 W HN 0.150 nan 8.180 nan 0.000 0.416 382 L N 4.195 125.634 121.223 0.358 0.000 2.371 382 L HA 0.593 4.884 4.340 -0.081 0.000 0.262 382 L C -0.477 176.559 176.870 0.277 0.000 1.006 382 L CA -1.296 53.771 54.840 0.378 0.000 0.818 382 L CB 1.418 43.532 42.059 0.092 0.000 1.354 382 L HN 0.207 nan 8.230 nan 0.000 0.415 383 L N 0.670 121.856 121.223 -0.061 0.000 2.346 383 L HA 0.948 5.239 4.340 -0.081 0.000 0.276 383 L C -0.169 176.713 176.870 0.019 0.000 1.006 383 L CA 0.277 54.910 54.840 -0.346 0.000 0.817 383 L CB 1.858 43.267 42.059 -1.083 0.000 1.272 383 L HN 0.710 nan 8.230 nan 0.000 0.421 384 G N 3.544 112.301 108.800 -0.071 0.000 2.725 384 G HA2 0.640 4.552 3.960 -0.081 0.000 0.288 384 G HA3 0.640 4.552 3.960 -0.081 0.000 0.288 384 G C -2.339 172.160 174.900 -0.669 0.000 1.399 384 G CA -0.666 44.287 45.100 -0.245 0.000 0.859 384 G HN 0.713 nan 8.290 nan 0.000 0.479 385 L N -0.392 120.197 121.223 -1.057 0.000 2.381 385 L HA 0.834 5.126 4.340 -0.081 0.000 0.268 385 L C -0.340 176.202 176.870 -0.546 0.000 0.997 385 L CA -0.700 53.587 54.840 -0.923 0.000 0.818 385 L CB 1.972 43.177 42.059 -1.423 0.000 1.310 385 L HN 0.624 nan 8.230 nan 0.000 0.416 386 R N 3.199 123.500 120.500 -0.331 0.000 2.744 386 R HA 0.502 4.793 4.340 -0.081 0.000 0.279 386 R C -0.594 175.616 176.300 -0.149 0.000 0.977 386 R CA -0.700 55.279 56.100 -0.201 0.000 0.906 386 R CB 1.740 31.953 30.300 -0.144 0.000 1.197 386 R HN 0.691 nan 8.270 nan 0.000 0.463 387 E N 0.261 120.400 120.200 -0.101 0.000 3.065 387 E HA -0.252 4.049 4.350 -0.081 0.000 0.277 387 E C 0.686 177.249 176.600 -0.062 0.000 1.008 387 E CA 1.405 57.764 56.400 -0.068 0.000 0.864 387 E CB -1.520 28.143 29.700 -0.061 0.000 1.439 387 E HN 1.193 nan 8.360 nan 0.000 0.445 388 G N 0.523 109.275 108.800 -0.079 0.000 2.175 388 G HA2 -0.421 3.490 3.960 -0.081 0.000 0.265 388 G HA3 -0.421 3.490 3.960 -0.081 0.000 0.265 388 G C 0.739 175.616 174.900 -0.038 0.000 0.979 388 G CA 1.587 46.662 45.100 -0.042 0.000 0.663 388 G HN 0.551 nan 8.290 nan 0.000 0.533 389 K N -1.573 118.785 120.400 -0.069 0.000 2.603 389 K HA 0.399 4.670 4.320 -0.081 0.000 0.216 389 K C 0.237 176.788 176.600 -0.081 0.000 1.562 389 K CA -0.525 55.729 56.287 -0.055 0.000 1.012 389 K CB 0.708 33.186 32.500 -0.036 0.000 1.280 389 K HN 0.214 nan 8.250 nan 0.000 0.620 390 I N 3.224 123.722 120.570 -0.121 0.000 2.306 390 I HA 0.291 4.412 4.170 -0.081 0.000 0.288 390 I C -0.649 175.348 176.117 -0.200 0.000 1.036 390 I CA -1.031 60.186 61.300 -0.139 0.000 1.221 390 I CB 1.020 38.941 38.000 -0.132 0.000 1.385 390 I HN 0.124 nan 8.210 nan 0.000 0.472 391 L N 8.460 129.574 121.223 -0.183 0.000 2.292 391 L HA 0.390 4.681 4.340 -0.081 0.000 0.284 391 L C 0.165 176.884 176.870 -0.252 0.000 1.065 391 L CA 0.295 55.000 54.840 -0.225 0.000 0.806 391 L CB 0.492 42.469 42.059 -0.136 0.000 1.175 391 L HN 0.691 nan 8.230 nan 0.000 0.431 392 E N 4.230 124.238 120.200 -0.320 0.000 2.331 392 E HA 0.749 5.050 4.350 -0.081 0.000 0.275 392 E C -1.658 174.634 176.600 -0.513 0.000 0.895 392 E CA -1.197 54.964 56.400 -0.399 0.000 0.753 392 E CB 1.542 30.997 29.700 -0.409 0.000 1.216 392 E HN 0.622 nan 8.360 nan 0.000 0.434 393 A N 2.425 124.843 122.820 -0.670 0.000 2.274 393 A HA 0.368 4.639 4.320 -0.081 0.000 0.309 393 A C -0.975 176.254 177.584 -0.592 0.000 1.226 393 A CA -0.683 50.833 52.037 -0.870 0.000 0.853 393 A CB -0.062 17.771 19.000 -1.946 0.000 1.146 393 A HN 0.663 nan 8.150 nan 0.000 0.518 394 H N 1.782 120.748 119.070 -0.172 0.000 2.923 394 H HA 0.326 4.832 4.556 -0.083 0.000 0.251 394 H C 0.684 176.091 175.328 0.132 0.000 1.741 394 H CA 0.192 56.226 56.048 -0.023 0.000 1.387 394 H CB -0.363 29.397 29.762 -0.003 0.000 1.740 394 H HN 0.557 nan 8.280 nan 0.000 0.544 395 V N -0.478 119.477 119.914 0.068 0.000 3.264 395 V HA 0.153 4.225 4.120 -0.081 0.000 0.304 395 V C 0.855 177.028 176.094 0.131 0.000 1.086 395 V CA -1.122 61.293 62.300 0.192 0.000 1.090 395 V CB 1.174 33.042 31.823 0.076 0.000 1.112 395 V HN 0.411 nan 8.190 nan 0.000 0.472 396 E N 1.500 121.787 120.200 0.145 0.000 1.881 396 E HA 0.553 4.854 4.350 -0.081 0.000 0.264 396 E C -0.105 176.525 176.600 0.049 0.000 1.243 396 E CA 0.942 57.386 56.400 0.073 0.000 0.965 396 E CB -0.552 29.195 29.700 0.079 0.000 1.055 396 E HN 1.245 nan 8.360 nan 0.000 0.412 397 A N 3.734 126.570 122.820 0.027 0.000 2.483 397 A HA 0.396 4.667 4.320 -0.081 0.000 0.294 397 A C -0.114 177.473 177.584 0.005 0.000 1.077 397 A CA -0.639 51.405 52.037 0.012 0.000 0.633 397 A CB 0.627 19.628 19.000 0.001 0.000 1.318 397 A HN 0.254 nan 8.150 nan 0.000 0.455 398 K N 0.146 120.545 120.400 -0.002 0.000 2.418 398 K HA 0.211 4.482 4.320 -0.081 0.000 0.195 398 K C -0.082 176.509 176.600 -0.014 0.000 1.035 398 K CA 1.404 57.690 56.287 -0.000 0.000 1.003 398 K CB 0.112 32.611 32.500 -0.001 0.000 0.793 398 K HN 0.602 nan 8.250 nan 0.000 0.494 399 E N 0.557 120.737 120.200 -0.034 0.000 2.275 399 E HA 0.287 4.588 4.350 -0.081 0.000 0.270 399 E C -2.572 173.960 176.600 -0.113 0.000 0.882 399 E CA -2.327 54.034 56.400 -0.065 0.000 0.758 399 E CB 1.786 31.449 29.700 -0.062 0.000 1.195 399 E HN -0.055 nan 8.360 nan 0.000 0.419 400 P HA 0.000 nan 4.420 nan 0.000 0.268 400 P C -0.760 176.375 177.300 -0.276 0.000 1.208 400 P CA -0.156 62.744 63.100 -0.334 0.000 0.777 400 P CB 0.525 31.879 31.700 -0.576 0.000 0.875 401 R N 2.034 122.344 120.500 -0.317 0.000 2.202 401 R HA 0.517 4.809 4.340 -0.081 0.000 0.334 401 R C -0.498 175.635 176.300 -0.279 0.000 1.036 401 R CA -0.518 55.429 56.100 -0.254 0.000 0.878 401 R CB 0.257 30.412 30.300 -0.241 0.000 1.067 401 R HN 0.552 nan 8.270 nan 0.000 0.457 402 A N 5.829 128.530 122.820 -0.199 0.000 2.477 402 A HA 0.315 4.586 4.320 -0.081 0.000 0.246 402 A C -0.223 177.271 177.584 -0.149 0.000 1.078 402 A CA -0.199 51.732 52.037 -0.177 0.000 0.770 402 A CB 0.332 19.255 19.000 -0.128 0.000 1.011 402 A HN 0.751 nan 8.150 nan 0.000 0.494 403 L N 1.259 122.393 121.223 -0.148 0.000 2.299 403 L HA 0.644 4.935 4.340 -0.081 0.000 0.268 403 L C 0.110 176.942 176.870 -0.063 0.000 1.012 403 L CA -1.261 53.520 54.840 -0.099 0.000 0.816 403 L CB 1.055 43.048 42.059 -0.111 0.000 1.355 403 L HN 0.623 nan 8.230 nan 0.000 0.457 404 R N -0.368 120.114 120.500 -0.030 0.000 2.297 404 R HA 0.267 4.559 4.340 -0.081 0.000 0.308 404 R C 0.918 177.216 176.300 -0.003 0.000 1.029 404 R CA -0.128 55.964 56.100 -0.014 0.000 0.929 404 R CB 1.226 31.527 30.300 0.002 0.000 1.046 404 R HN 0.545 nan 8.270 nan 0.000 0.461 405 S N 4.159 119.859 115.700 -0.002 0.000 2.369 405 S HA -0.151 4.270 4.470 -0.081 0.000 0.225 405 S C -0.820 173.803 174.600 0.038 0.000 1.043 405 S CA 1.816 60.025 58.200 0.015 0.000 1.074 405 S CB -0.450 62.759 63.200 0.015 0.000 0.962 405 S HN 0.677 nan 8.310 nan 0.000 0.433 406 P HA 0.151 nan 4.420 nan 0.000 0.228 406 P C 1.038 178.354 177.300 0.026 0.000 1.132 406 P CA 0.581 63.696 63.100 0.025 0.000 0.922 406 P CB 0.301 32.017 31.700 0.028 0.000 0.943 407 E N 1.812 122.033 120.200 0.035 0.000 2.065 407 E HA 0.020 4.321 4.350 -0.081 0.000 0.191 407 E C 0.927 177.547 176.600 0.034 0.000 0.960 407 E CA 0.096 56.516 56.400 0.033 0.000 0.824 407 E CB -0.269 29.453 29.700 0.037 0.000 0.793 407 E HN 0.165 nan 8.360 nan 0.000 0.459 408 R N 0.720 121.246 120.500 0.044 0.000 2.575 408 R HA 0.435 4.726 4.340 -0.081 0.000 0.293 408 R C -0.795 175.541 176.300 0.059 0.000 0.983 408 R CA -0.974 55.154 56.100 0.046 0.000 0.887 408 R CB 1.586 31.913 30.300 0.045 0.000 1.184 408 R HN -0.095 nan 8.270 nan 0.000 0.445 409 R N 3.113 123.648 120.500 0.059 0.000 2.614 409 R HA 0.004 4.295 4.340 -0.081 0.000 0.335 409 R C -1.856 174.504 176.300 0.101 0.000 0.859 409 R CA -0.578 55.570 56.100 0.080 0.000 1.123 409 R CB 0.054 30.398 30.300 0.073 0.000 0.887 409 R HN 0.459 nan 8.270 nan 0.000 0.407 410 P HA -0.002 nan 4.420 nan 0.000 0.268 410 P C 0.159 177.539 177.300 0.134 0.000 1.205 410 P CA 0.095 63.276 63.100 0.136 0.000 0.771 410 P CB 1.150 32.954 31.700 0.172 0.000 0.858 411 T N -0.240 114.369 114.554 0.092 0.000 2.985 411 T HA 0.201 4.502 4.350 -0.081 0.000 0.254 411 T C 0.544 175.259 174.700 0.025 0.000 1.021 411 T CA -0.138 62.000 62.100 0.064 0.000 0.957 411 T CB 0.329 69.228 68.868 0.053 0.000 1.047 411 T HN 0.316 nan 8.240 nan 0.000 0.511 412 R N 0.605 121.126 120.500 0.035 0.000 2.564 412 R HA 0.581 4.872 4.340 -0.081 0.000 0.284 412 R C -1.838 174.483 176.300 0.034 0.000 1.031 412 R CA -0.838 55.270 56.100 0.013 0.000 0.904 412 R CB 1.290 31.613 30.300 0.039 0.000 1.199 412 R HN 0.112 nan 8.270 nan 0.000 0.443 413 I N 2.947 123.511 120.570 -0.010 0.000 2.404 413 I HA 0.420 4.541 4.170 -0.081 0.000 0.293 413 I C 0.562 176.692 176.117 0.021 0.000 0.992 413 I CA -0.543 60.783 61.300 0.042 0.000 1.149 413 I CB 1.466 39.460 38.000 -0.010 0.000 1.315 413 I HN 0.779 nan 8.210 nan 0.000 0.446 414 G N 6.277 115.137 108.800 0.101 0.000 2.379 414 G HA2 0.672 4.583 3.960 -0.081 0.000 0.327 414 G HA3 0.672 4.583 3.960 -0.081 0.000 0.327 414 G C -1.159 173.696 174.900 -0.075 0.000 1.145 414 G CA -0.334 44.760 45.100 -0.009 0.000 0.905 414 G HN 0.351 nan 8.290 nan 0.000 0.466 415 L N 1.777 122.643 121.223 -0.596 0.000 2.349 415 L HA 0.393 4.685 4.340 -0.081 0.000 0.278 415 L C -0.905 175.601 176.870 -0.607 0.000 0.996 415 L CA -0.901 53.446 54.840 -0.822 0.000 0.825 415 L CB 1.915 43.040 42.059 -1.558 0.000 1.243 415 L HN 0.580 nan 8.230 nan 0.000 0.412 416 Y N 4.396 124.510 120.300 -0.309 0.000 2.328 416 Y HA 0.729 5.309 4.550 0.050 0.000 0.337 416 Y C -1.395 174.412 175.900 -0.154 0.000 0.966 416 Y CA -1.035 57.049 58.100 -0.027 0.000 1.136 416 Y CB 1.597 40.166 38.460 0.183 0.000 1.170 416 Y HN 0.534 nan 8.280 nan 0.000 0.470 417 L N 5.724 126.576 121.223 -0.618 0.000 2.356 417 L HA 0.649 4.940 4.340 -0.081 0.000 0.277 417 L C -1.135 175.322 176.870 -0.689 0.000 0.996 417 L CA -0.115 54.407 54.840 -0.530 0.000 0.822 417 L CB 1.839 43.810 42.059 -0.147 0.000 1.256 417 L HN 0.594 nan 8.230 nan 0.000 0.413 418 S N 3.807 119.140 115.700 -0.613 0.000 2.756 418 S HA 0.433 4.854 4.470 -0.081 0.000 0.303 418 S C 0.559 175.010 174.600 -0.249 0.000 1.135 418 S CA -0.446 57.540 58.200 -0.357 0.000 1.066 418 S CB 0.313 63.405 63.200 -0.180 0.000 1.008 418 S HN 0.547 nan 8.310 nan 0.000 0.482 419 F N 3.264 123.175 119.950 -0.066 0.000 2.206 419 F HA 0.164 4.643 4.527 -0.080 0.000 0.298 419 F C 2.542 178.329 175.800 -0.023 0.000 1.090 419 F CA 1.422 59.394 58.000 -0.048 0.000 1.323 419 F CB -0.530 38.452 39.000 -0.030 0.000 1.028 419 F HN 0.722 nan 8.300 nan 0.000 0.492 420 G N -0.612 108.288 108.800 0.167 0.000 2.422 420 G HA2 -0.204 3.707 3.960 -0.081 0.000 0.218 420 G HA3 -0.204 3.707 3.960 -0.081 0.000 0.218 420 G C 1.217 176.165 174.900 0.079 0.000 1.146 420 G CA 1.241 46.404 45.100 0.105 0.000 0.769 420 G HN 0.273 nan 8.290 nan 0.000 0.547 421 D N 0.307 120.748 120.400 0.069 0.000 2.360 421 D HA 0.144 4.735 4.640 -0.081 0.000 0.210 421 D C 1.694 178.028 176.300 0.057 0.000 1.047 421 D CA 0.715 54.757 54.000 0.071 0.000 0.854 421 D CB 0.158 41.021 40.800 0.106 0.000 0.936 421 D HN 0.334 nan 8.370 nan 0.000 0.514 422 G N 1.826 110.634 108.800 0.013 0.000 2.359 422 G HA2 -0.186 3.725 3.960 -0.081 0.000 0.298 422 G HA3 -0.186 3.725 3.960 -0.081 0.000 0.298 422 G C -0.172 174.715 174.900 -0.021 0.000 1.030 422 G CA 0.593 45.679 45.100 -0.023 0.000 1.149 422 G HN 0.365 nan 8.290 nan 0.000 0.512 423 V N 0.948 120.806 119.914 -0.093 0.000 3.012 423 V HA 0.853 4.924 4.120 -0.081 0.000 0.307 423 V C -1.150 174.824 176.094 -0.200 0.000 1.166 423 V CA -0.998 61.262 62.300 -0.067 0.000 0.974 423 V CB 2.178 34.058 31.823 0.094 0.000 1.040 423 V HN 1.183 nan 8.190 nan 0.000 0.428 424 L N 5.730 126.849 121.223 -0.174 0.000 2.406 424 L HA 0.848 5.139 4.340 -0.081 0.000 0.270 424 L C -0.339 176.390 176.870 -0.236 0.000 0.982 424 L CA 0.250 54.946 54.840 -0.240 0.000 0.843 424 L CB 1.863 43.810 42.059 -0.187 0.000 1.225 424 L HN 0.855 nan 8.230 nan 0.000 0.412 425 S N 3.140 118.658 115.700 -0.303 0.000 2.532 425 S HA 0.813 5.234 4.470 -0.081 0.000 0.301 425 S C -0.706 173.564 174.600 -0.550 0.000 1.083 425 S CA -0.571 57.420 58.200 -0.349 0.000 1.025 425 S CB 1.299 64.353 63.200 -0.243 0.000 1.056 425 S HN 0.341 nan 8.310 nan 0.000 0.494 426 F N 0.918 120.681 119.950 -0.310 0.000 2.508 426 F HA 0.651 5.133 4.527 -0.074 0.000 0.325 426 F C -0.614 174.931 175.800 -0.425 0.000 1.090 426 F CA -0.746 57.141 58.000 -0.188 0.000 0.945 426 F CB 1.432 40.434 39.000 0.004 0.000 1.156 426 F HN 0.587 nan 8.300 nan 0.000 0.463 427 Y N -0.059 120.342 120.300 0.169 0.000 2.545 427 Y HA 0.291 4.802 4.550 -0.065 0.000 0.348 427 Y C -0.605 175.366 175.900 0.118 0.000 1.002 427 Y CA -1.350 56.804 58.100 0.089 0.000 1.039 427 Y CB 1.463 39.939 38.460 0.027 0.000 1.271 427 Y HN 0.406 nan 8.280 nan 0.000 0.467 428 D N 1.432 121.991 120.400 0.265 0.000 2.339 428 D HA 0.373 4.964 4.640 -0.081 0.000 0.241 428 D C -0.173 176.238 176.300 0.185 0.000 1.183 428 D CA 0.105 54.222 54.000 0.194 0.000 0.859 428 D CB 1.355 42.247 40.800 0.155 0.000 1.067 428 D HN 0.691 nan 8.370 nan 0.000 0.484 429 A N 3.134 126.051 122.820 0.161 0.000 2.545 429 A HA 0.168 4.439 4.320 -0.081 0.000 0.277 429 A C 1.814 179.459 177.584 0.102 0.000 1.301 429 A CA -0.293 51.828 52.037 0.140 0.000 0.935 429 A CB 0.083 19.183 19.000 0.167 0.000 1.093 429 A HN 0.478 nan 8.150 nan 0.000 0.519 430 S N 0.547 116.303 115.700 0.093 0.000 2.370 430 S HA -0.121 4.301 4.470 -0.081 0.000 0.226 430 S C 0.929 175.568 174.600 0.065 0.000 1.033 430 S CA 1.114 59.359 58.200 0.074 0.000 1.011 430 S CB -0.185 63.060 63.200 0.074 0.000 0.852 430 S HN 0.743 nan 8.310 nan 0.000 0.457 431 D N 0.879 121.320 120.400 0.067 0.000 2.325 431 D HA 0.449 5.040 4.640 -0.081 0.000 0.251 431 D C 0.919 177.250 176.300 0.052 0.000 1.196 431 D CA 0.161 54.194 54.000 0.055 0.000 0.866 431 D CB 1.249 42.081 40.800 0.054 0.000 1.101 431 D HN 0.068 nan 8.370 nan 0.000 0.476 432 A N 4.344 127.191 122.820 0.044 0.000 1.958 432 A HA -0.210 4.061 4.320 -0.081 0.000 0.221 432 A C 1.003 178.607 177.584 0.034 0.000 1.178 432 A CA 1.939 54.001 52.037 0.042 0.000 0.642 432 A CB -0.307 18.714 19.000 0.034 0.000 0.816 432 A HN 0.689 nan 8.150 nan 0.000 0.453 433 D N -1.832 118.584 120.400 0.027 0.000 3.123 433 D HA 0.601 5.192 4.640 -0.081 0.000 0.305 433 D C -0.288 176.021 176.300 0.015 0.000 1.373 433 D CA 0.369 54.377 54.000 0.015 0.000 0.889 433 D CB -0.278 40.527 40.800 0.009 0.000 1.070 433 D HN 0.591 nan 8.370 nan 0.000 0.494 434 A N 0.197 123.032 122.820 0.025 0.000 2.581 434 A HA 0.590 4.862 4.320 -0.081 0.000 0.294 434 A C -2.073 175.543 177.584 0.054 0.000 1.035 434 A CA -0.911 51.150 52.037 0.039 0.000 0.684 434 A CB 0.804 19.835 19.000 0.051 0.000 1.282 434 A HN 0.205 nan 8.150 nan 0.000 0.417 435 L N 1.396 122.667 121.223 0.080 0.000 2.439 435 L HA 0.578 4.869 4.340 -0.081 0.000 0.270 435 L C -1.102 175.891 176.870 0.204 0.000 0.972 435 L CA -0.952 53.933 54.840 0.074 0.000 0.836 435 L CB 2.133 44.082 42.059 -0.182 0.000 1.255 435 L HN 0.516 nan 8.230 nan 0.000 0.404 436 V N 4.298 124.353 119.914 0.234 0.000 2.370 436 V HA 0.368 4.439 4.120 -0.081 0.000 0.283 436 V C -1.989 174.246 176.094 0.235 0.000 1.023 436 V CA -1.736 60.705 62.300 0.236 0.000 0.857 436 V CB 1.637 33.559 31.823 0.164 0.000 0.985 436 V HN 0.547 nan 8.190 nan 0.000 0.443 437 P HA 0.169 nan 4.420 nan 0.000 0.268 437 P C 0.104 177.354 177.300 -0.083 0.000 1.204 437 P CA 0.183 63.179 63.100 -0.172 0.000 0.768 437 P CB 1.584 33.146 31.700 -0.229 0.000 0.842 438 L N 1.994 123.145 121.223 -0.120 0.000 2.600 438 L HA 0.399 4.690 4.340 -0.081 0.000 0.213 438 L C 0.621 177.544 176.870 0.089 0.000 1.045 438 L CA 0.497 55.348 54.840 0.019 0.000 0.863 438 L CB 0.185 42.291 42.059 0.078 0.000 1.189 438 L HN 0.326 nan 8.230 nan 0.000 0.484 439 F N -0.189 119.678 119.950 -0.138 0.000 2.744 439 F HA 0.651 5.133 4.527 -0.074 0.000 0.311 439 F C -1.812 173.918 175.800 -0.117 0.000 1.144 439 F CA -0.810 57.102 58.000 -0.147 0.000 0.938 439 F CB 1.321 40.198 39.000 -0.204 0.000 1.292 439 F HN -0.214 nan 8.300 nan 0.000 0.444 440 A N 3.128 125.099 122.820 -1.417 0.000 2.517 440 A HA 0.724 4.995 4.320 -0.081 0.000 0.297 440 A C -2.198 174.583 177.584 -1.338 0.000 1.050 440 A CA -0.429 50.992 52.037 -1.026 0.000 0.694 440 A CB 0.735 19.276 19.000 -0.766 0.000 1.277 440 A HN 0.551 nan 8.150 nan 0.000 0.400 441 F N 1.832 121.462 119.950 -0.533 0.000 2.404 441 F HA 0.454 4.930 4.527 -0.085 0.000 0.345 441 F C 1.359 176.937 175.800 -0.371 0.000 1.110 441 F CA 0.194 58.065 58.000 -0.216 0.000 1.130 441 F CB 1.265 40.375 39.000 0.184 0.000 1.129 441 F HN 0.694 nan 8.300 nan 0.000 0.500 442 H N 0.595 119.759 119.070 0.156 0.000 3.046 442 H HA 0.066 4.568 4.556 -0.090 0.000 0.262 442 H C 0.264 175.650 175.328 0.096 0.000 1.044 442 H CA 0.101 56.193 56.048 0.074 0.000 1.209 442 H CB 0.343 30.116 29.762 0.019 0.000 1.507 442 H HN 0.646 nan 8.280 nan 0.000 0.507 443 E N 1.888 122.247 120.200 0.264 0.000 2.418 443 E HA 0.016 4.317 4.350 -0.081 0.000 0.261 443 E C 0.359 177.042 176.600 0.139 0.000 1.070 443 E CA -0.545 55.979 56.400 0.208 0.000 0.931 443 E CB 1.333 31.187 29.700 0.256 0.000 0.954 443 E HN 0.053 nan 8.360 nan 0.000 0.439 444 R N 2.330 122.897 120.500 0.111 0.000 2.522 444 R HA 0.073 4.364 4.340 -0.081 0.000 0.284 444 R C -0.541 175.782 176.300 0.038 0.000 1.032 444 R CA -0.147 55.993 56.100 0.068 0.000 1.049 444 R CB 0.218 30.564 30.300 0.077 0.000 0.956 444 R HN 0.530 nan 8.270 nan 0.000 0.422 445 L N 7.403 128.584 121.223 -0.071 0.000 2.292 445 L HA 0.457 4.749 4.340 -0.081 0.000 0.284 445 L C -1.594 175.259 176.870 -0.029 0.000 1.065 445 L CA -2.137 52.566 54.840 -0.229 0.000 0.806 445 L CB 1.328 43.054 42.059 -0.555 0.000 1.175 445 L HN 0.644 nan 8.230 nan 0.000 0.431 446 P HA 0.329 nan 4.420 nan 0.000 0.276 446 P C -1.401 175.993 177.300 0.157 0.000 1.252 446 P CA -0.664 62.507 63.100 0.118 0.000 0.802 446 P CB 1.162 32.972 31.700 0.184 0.000 1.035 447 R N 0.648 121.216 120.500 0.113 0.000 2.795 447 R HA 0.751 5.042 4.340 -0.081 0.000 0.275 447 R C -2.555 173.738 176.300 -0.012 0.000 0.981 447 R CA -1.649 54.475 56.100 0.041 0.000 0.917 447 R CB 0.882 31.055 30.300 -0.211 0.000 1.202 447 R HN 0.274 nan 8.270 nan 0.000 0.469 448 P HA 0.373 nan 4.420 nan 0.000 0.284 448 P C -0.769 176.533 177.300 0.004 0.000 1.292 448 P CA -0.637 62.410 63.100 -0.087 0.000 0.800 448 P CB 1.330 32.911 31.700 -0.199 0.000 1.188 449 V N -3.466 116.435 119.914 -0.022 0.000 3.160 449 V HA 0.639 4.710 4.120 -0.081 0.000 0.310 449 V C -1.616 174.402 176.094 -0.127 0.000 1.181 449 V CA -0.952 61.373 62.300 0.042 0.000 1.047 449 V CB 1.760 33.629 31.823 0.077 0.000 1.068 449 V HN 0.442 nan 8.190 nan 0.000 0.441 450 Y N 0.595 120.962 120.300 0.112 0.000 2.425 450 Y HA 0.689 5.191 4.550 -0.080 0.000 0.344 450 Y C -2.580 173.373 175.900 0.089 0.000 0.969 450 Y CA -2.374 55.776 58.100 0.083 0.000 1.052 450 Y CB 2.620 41.168 38.460 0.147 0.000 1.215 450 Y HN 0.456 nan 8.280 nan 0.000 0.451 451 P HA -0.016 nan 4.420 nan 0.000 0.264 451 P C -1.063 176.239 177.300 0.003 0.000 1.193 451 P CA 0.435 63.498 63.100 -0.061 0.000 0.763 451 P CB 0.310 31.761 31.700 -0.416 0.000 0.810 452 F N 4.828 124.577 119.950 -0.335 0.000 2.508 452 F HA 0.676 5.153 4.527 -0.084 0.000 0.325 452 F C -1.375 174.059 175.800 -0.610 0.000 1.090 452 F CA -0.776 57.081 58.000 -0.238 0.000 0.945 452 F CB 0.984 39.998 39.000 0.023 0.000 1.156 452 F HN 0.126 nan 8.300 nan 0.000 0.463 453 F N 4.231 123.850 119.950 -0.551 0.000 2.562 453 F HA 0.291 4.768 4.527 -0.083 0.000 0.319 453 F C -0.788 174.568 175.800 -0.740 0.000 1.154 453 F CA -1.032 56.738 58.000 -0.384 0.000 0.931 453 F CB 1.350 40.276 39.000 -0.124 0.000 1.198 453 F HN 0.318 nan 8.300 nan 0.000 0.444 454 D N 2.734 122.952 120.400 -0.304 0.000 2.381 454 D HA 0.352 4.943 4.640 -0.081 0.000 0.235 454 D C 0.513 176.793 176.300 -0.033 0.000 1.068 454 D CA -0.122 53.726 54.000 -0.253 0.000 0.832 454 D CB 2.388 43.152 40.800 -0.059 0.000 1.101 454 D HN 0.357 nan 8.370 nan 0.000 0.515 455 V N 2.424 122.284 119.914 -0.091 0.000 3.052 455 V HA 0.013 4.084 4.120 -0.081 0.000 0.254 455 V C 0.890 176.990 176.094 0.010 0.000 1.100 455 V CA 0.113 62.395 62.300 -0.030 0.000 1.112 455 V CB -0.983 30.778 31.823 -0.103 0.000 0.738 455 V HN 0.840 nan 8.190 nan 0.000 0.469 456 C N -2.197 117.094 119.300 -0.015 0.000 0.168 456 C HA -0.198 4.214 4.460 -0.081 0.000 0.017 456 C C 0.128 175.160 174.990 0.070 0.000 0.171 456 C CA -1.265 57.770 59.018 0.027 0.000 0.499 456 C CB -1.335 26.438 27.740 0.054 0.000 3.212 456 C HN 0.718 nan 8.230 nan 0.000 1.118 457 W N 3.842 125.088 121.300 -0.089 0.000 2.137 457 W HA 0.359 4.970 4.660 -0.082 0.000 0.344 457 W C 1.879 178.367 176.519 -0.051 0.000 1.286 457 W CA 0.602 57.900 57.345 -0.080 0.000 1.240 457 W CB 0.204 29.586 29.460 -0.130 0.000 1.141 457 W HN 0.853 nan 8.180 nan 0.000 0.579 458 H N 1.537 120.150 119.070 -0.762 0.000 2.567 458 H HA -0.065 4.442 4.556 -0.082 0.000 0.276 458 H C -0.053 174.821 175.328 -0.756 0.000 1.016 458 H CA 1.187 56.839 56.048 -0.659 0.000 1.186 458 H CB -0.748 28.675 29.762 -0.566 0.000 1.351 458 H HN 0.451 nan 8.280 nan 0.000 0.605 459 D N 1.981 121.536 120.400 -1.409 0.000 2.735 459 D HA -0.207 4.384 4.640 -0.081 0.000 0.235 459 D C -0.172 175.698 176.300 -0.717 0.000 1.175 459 D CA 1.199 54.686 54.000 -0.855 0.000 0.683 459 D CB -1.248 39.414 40.800 -0.231 0.000 1.008 459 D HN 0.622 nan 8.370 nan 0.000 0.416 460 K N -1.498 118.249 120.400 -1.087 0.000 3.096 460 K HA -0.192 4.079 4.320 -0.081 0.000 0.266 460 K C 1.118 177.623 176.600 -0.157 0.000 1.043 460 K CA 0.723 56.781 56.287 -0.381 0.000 0.758 460 K CB -1.850 30.571 32.500 -0.132 0.000 1.260 460 K HN 0.758 nan 8.250 nan 0.000 0.481 461 G N -0.109 108.655 108.800 -0.059 0.000 2.184 461 G HA2 -0.390 3.521 3.960 -0.081 0.000 0.264 461 G HA3 -0.390 3.521 3.960 -0.081 0.000 0.264 461 G C 0.762 175.621 174.900 -0.068 0.000 0.975 461 G CA 0.879 45.967 45.100 -0.020 0.000 0.642 461 G HN 0.443 nan 8.290 nan 0.000 0.536 462 K N -0.382 119.950 120.400 -0.114 0.000 2.305 462 K HA 0.064 4.335 4.320 -0.081 0.000 0.199 462 K C 1.190 177.751 176.600 -0.066 0.000 1.047 462 K CA 0.952 57.192 56.287 -0.079 0.000 0.976 462 K CB 0.095 32.548 32.500 -0.079 0.000 0.765 462 K HN 0.278 nan 8.250 nan 0.000 0.474 463 N N -0.098 118.546 118.700 -0.093 0.000 2.644 463 N HA 0.171 4.862 4.740 -0.081 0.000 0.313 463 N C -0.282 175.204 175.510 -0.041 0.000 1.863 463 N CA -0.157 52.861 53.050 -0.052 0.000 0.918 463 N CB 0.848 39.300 38.487 -0.060 0.000 1.320 463 N HN 0.020 nan 8.380 nan 0.000 0.490 464 A N -0.020 122.777 122.820 -0.038 0.000 2.275 464 A HA 0.179 4.451 4.320 -0.081 0.000 0.212 464 A C 0.735 178.298 177.584 -0.035 0.000 1.201 464 A CA 0.132 52.141 52.037 -0.046 0.000 0.843 464 A CB -0.080 18.881 19.000 -0.065 0.000 0.873 464 A HN 0.467 nan 8.150 nan 0.000 0.492 465 Q N 1.075 120.868 119.800 -0.011 0.000 2.432 465 Q HA 0.247 4.538 4.340 -0.081 0.000 0.264 465 Q C -2.213 173.780 176.000 -0.013 0.000 1.035 465 Q CA -0.768 55.033 55.803 -0.002 0.000 0.908 465 Q CB 0.461 29.214 28.738 0.025 0.000 1.280 465 Q HN 0.353 nan 8.270 nan 0.000 0.455 466 P HA 0.243 nan 4.420 nan 0.000 0.280 466 P C -1.028 176.245 177.300 -0.044 0.000 1.272 466 P CA -0.432 62.641 63.100 -0.046 0.000 0.819 466 P CB 1.032 32.709 31.700 -0.039 0.000 1.122 467 L N 0.733 121.910 121.223 -0.076 0.000 2.329 467 L HA 0.508 4.799 4.340 -0.081 0.000 0.279 467 L C -0.181 176.713 176.870 0.041 0.000 1.014 467 L CA -0.899 53.913 54.840 -0.047 0.000 0.814 467 L CB 1.251 43.266 42.059 -0.073 0.000 1.257 467 L HN 0.233 nan 8.230 nan 0.000 0.424 468 L N 4.038 125.309 121.223 0.080 0.000 2.410 468 L HA 0.512 4.803 4.340 -0.081 0.000 0.270 468 L C -0.672 176.237 176.870 0.065 0.000 0.983 468 L CA -0.387 54.517 54.840 0.106 0.000 0.822 468 L CB 2.150 44.235 42.059 0.043 0.000 1.285 468 L HN 0.407 nan 8.230 nan 0.000 0.409 469 L N 3.195 124.393 121.223 -0.041 0.000 2.290 469 L HA 0.414 4.705 4.340 -0.081 0.000 0.284 469 L C 0.221 177.060 176.870 -0.053 0.000 1.078 469 L CA -0.445 54.319 54.840 -0.126 0.000 0.815 469 L CB 1.440 43.246 42.059 -0.422 0.000 1.162 469 L HN 0.362 nan 8.230 nan 0.000 0.435 470 V N 0.000 119.916 119.914 0.003 0.000 2.409 470 V HA 0.000 4.071 4.120 -0.081 0.000 0.244 470 V CA 0.000 62.310 62.300 0.016 0.000 1.235 470 V CB 0.000 31.847 31.823 0.039 0.000 1.184 470 V HN 0.000 nan 8.190 nan 0.000 0.556