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 2fhh_1_V DATA FIRST_RESID 301 DATA SEQUENCE TTIVALKYPG GVVMAGDRRS TQGNMISGRD VRKVYITDDY TATGIAGTAA DATA SEQUENCE VAVEFARLYA VELEHYEKLE GVPLTFAGKI NRLAIMVRGN LAAAMQGLLA DATA SEQUENCE LPLLAGYDIH ASDPQSAGRI VSFDAAGGWN IEEEGYQAVG SGSLFAKSSM DATA SEQUENCE KKLYSQVTDG DSGLRVAVEA LYDAADDDSA TGGPDLVRGI FPTAVIIDAD DATA SEQUENCE GAVDVPESRI AELARAIIES RS 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 301 T HA 0.000 nan 4.350 nan 0.000 0.228 301 T C 0.000 174.741 174.700 0.069 0.000 1.109 301 T CA 0.000 62.132 62.100 0.053 0.000 1.349 301 T CB 0.000 68.901 68.868 0.055 0.000 0.612 302 T N 2.786 117.382 114.554 0.070 0.000 3.071 302 T HA 0.595 4.945 4.350 0.000 0.000 0.311 302 T C -0.850 173.900 174.700 0.083 0.000 1.042 302 T CA -0.652 61.499 62.100 0.084 0.000 1.028 302 T CB 0.790 69.712 68.868 0.091 0.000 1.068 302 T HN 0.491 nan 8.240 nan 0.000 0.451 303 I N 2.780 123.404 120.570 0.091 0.000 2.474 303 I HA 0.698 4.868 4.170 0.000 0.000 0.294 303 I C -0.616 175.562 176.117 0.102 0.000 1.005 303 I CA -1.119 60.238 61.300 0.095 0.000 1.113 303 I CB 2.063 40.123 38.000 0.101 0.000 1.289 303 I HN 0.319 nan 8.210 nan 0.000 0.436 304 V N 4.570 124.547 119.914 0.106 0.000 2.876 304 V HA 0.860 4.980 4.120 0.000 0.000 0.312 304 V C -0.788 175.378 176.094 0.120 0.000 1.085 304 V CA -0.336 62.032 62.300 0.113 0.000 0.945 304 V CB 2.195 34.086 31.823 0.114 0.000 1.017 304 V HN 0.898 nan 8.190 nan 0.000 0.428 305 A N 6.114 129.009 122.820 0.125 0.000 2.374 305 A HA 0.897 5.217 4.320 0.000 0.000 0.305 305 A C -1.578 176.090 177.584 0.140 0.000 1.053 305 A CA -0.470 51.647 52.037 0.132 0.000 0.726 305 A CB 1.351 20.426 19.000 0.125 0.000 1.229 305 A HN 0.765 nan 8.150 nan 0.000 0.431 306 L N 1.434 122.759 121.223 0.170 0.000 2.362 306 L HA 0.584 4.924 4.340 0.000 0.000 0.271 306 L C -0.067 176.950 176.870 0.245 0.000 1.002 306 L CA -0.649 54.317 54.840 0.211 0.000 0.818 306 L CB 2.420 44.636 42.059 0.262 0.000 1.298 306 L HN 0.773 nan 8.230 nan 0.000 0.420 307 K N 2.426 122.981 120.400 0.259 0.000 2.235 307 K HA 0.480 4.800 4.320 0.000 0.000 0.266 307 K C -1.474 175.332 176.600 0.343 0.000 0.980 307 K CA -0.483 55.930 56.287 0.210 0.000 0.849 307 K CB 1.087 33.669 32.500 0.136 0.000 1.098 307 K HN 0.436 nan 8.250 nan 0.000 0.445 308 Y N 2.103 122.507 120.300 0.173 0.000 2.602 308 Y HA 0.535 5.086 4.550 0.000 0.000 0.342 308 Y C -2.067 173.891 175.900 0.096 0.000 1.029 308 Y CA -2.673 55.502 58.100 0.126 0.000 1.080 308 Y CB 0.623 39.142 38.460 0.099 0.000 1.284 308 Y HN 0.427 nan 8.280 nan 0.000 0.485 309 P HA -0.252 nan 4.420 nan 0.000 0.219 309 P C 1.537 178.847 177.300 0.017 0.000 1.161 309 P CA 3.033 66.193 63.100 0.099 0.000 0.909 309 P CB -0.440 31.350 31.700 0.150 0.000 0.793 310 G N -1.147 107.707 108.800 0.089 0.000 2.433 310 G HA2 0.101 4.061 3.960 0.000 0.000 0.216 310 G HA3 0.101 4.061 3.960 0.000 0.000 0.216 310 G C 1.001 175.791 174.900 -0.184 0.000 1.186 310 G CA 1.407 46.533 45.100 0.042 0.000 0.779 310 G HN 0.648 nan 8.290 nan 0.000 0.543 311 G N -1.611 106.643 108.800 -0.909 0.000 2.818 311 G HA2 0.496 4.456 3.960 0.000 0.000 0.109 311 G HA3 0.496 4.456 3.960 0.000 0.000 0.109 311 G C -1.284 173.233 174.900 -0.638 0.000 1.206 311 G CA 0.426 45.254 45.100 -0.454 0.000 1.243 311 G HN 1.041 nan 8.290 nan 0.000 0.609 312 V N -1.821 117.973 119.914 -0.200 0.000 3.007 312 V HA 0.888 5.008 4.120 0.000 0.000 0.311 312 V C -0.882 175.375 176.094 0.271 0.000 1.120 312 V CA -1.003 61.332 62.300 0.059 0.000 0.980 312 V CB 1.343 33.219 31.823 0.087 0.000 1.033 312 V HN 1.348 nan 8.190 nan 0.000 0.429 313 V N 4.414 124.508 119.914 0.301 0.000 2.656 313 V HA 0.805 4.925 4.120 0.000 0.000 0.307 313 V C -0.720 175.482 176.094 0.179 0.000 1.051 313 V CA -0.555 61.891 62.300 0.242 0.000 0.893 313 V CB 1.825 33.787 31.823 0.232 0.000 0.999 313 V HN 1.151 nan 8.190 nan 0.000 0.426 314 M N 6.521 126.209 119.600 0.146 0.000 2.326 314 M HA 0.896 5.377 4.480 0.000 0.000 0.306 314 M C -0.990 175.372 176.300 0.104 0.000 1.054 314 M CA -0.338 55.038 55.300 0.128 0.000 0.922 314 M CB 1.851 34.530 32.600 0.131 0.000 1.632 314 M HN 0.931 nan 8.290 nan 0.000 0.436 315 A N 3.100 125.979 122.820 0.098 0.000 2.455 315 A HA 0.916 5.236 4.320 0.000 0.000 0.300 315 A C -0.879 176.755 177.584 0.082 0.000 1.040 315 A CA -0.458 51.628 52.037 0.083 0.000 0.697 315 A CB 1.728 20.779 19.000 0.085 0.000 1.265 315 A HN 0.973 nan 8.150 nan 0.000 0.407 316 G N 1.042 109.882 108.800 0.067 0.000 2.620 316 G HA2 0.557 4.517 3.960 0.000 0.000 0.301 316 G HA3 0.557 4.517 3.960 0.000 0.000 0.301 316 G C -0.627 174.305 174.900 0.054 0.000 1.347 316 G CA -0.116 45.023 45.100 0.065 0.000 0.971 316 G HN 1.033 nan 8.290 nan 0.000 0.488 317 D N -0.574 119.857 120.400 0.053 0.000 2.273 317 D HA 0.194 4.834 4.640 0.000 0.000 0.247 317 D C 0.895 177.210 176.300 0.026 0.000 1.313 317 D CA -0.263 53.761 54.000 0.040 0.000 0.974 317 D CB 0.650 41.468 40.800 0.030 0.000 1.157 317 D HN 0.368 nan 8.370 nan 0.000 0.533 318 R N -1.361 119.146 120.500 0.013 0.000 2.572 318 R HA 0.250 4.590 4.340 0.000 0.000 0.370 318 R C 0.131 176.431 176.300 -0.001 0.000 1.005 318 R CA -0.678 55.425 56.100 0.004 0.000 1.146 318 R CB -0.396 29.903 30.300 -0.002 0.000 1.390 318 R HN 0.252 nan 8.270 nan 0.000 0.553 319 R N 2.184 122.683 120.500 -0.001 0.000 2.590 319 R HA 0.146 4.487 4.340 0.000 0.000 0.274 319 R C -0.510 175.794 176.300 0.005 0.000 1.061 319 R CA 0.389 56.486 56.100 -0.005 0.000 1.081 319 R CB 0.686 30.981 30.300 -0.009 0.000 0.984 319 R HN 0.140 nan 8.270 nan 0.000 0.448 320 S N 2.132 117.833 115.700 0.002 0.000 2.736 320 S HA 0.364 4.834 4.470 0.000 0.000 0.285 320 S C -1.014 173.588 174.600 0.002 0.000 1.163 320 S CA -0.602 57.603 58.200 0.007 0.000 1.025 320 S CB 1.506 64.712 63.200 0.010 0.000 1.030 320 S HN 0.652 nan 8.310 nan 0.000 0.486 321 T N 2.477 117.033 114.554 0.004 0.000 2.942 321 T HA 0.620 4.970 4.350 0.000 0.000 0.289 321 T C -1.309 173.392 174.700 0.002 0.000 1.044 321 T CA -0.410 61.691 62.100 0.001 0.000 1.023 321 T CB 1.718 70.587 68.868 0.001 0.000 1.123 321 T HN 0.799 nan 8.240 nan 0.000 0.512 322 Q N 2.303 122.103 119.800 -0.000 0.000 2.650 322 Q HA 0.503 4.843 4.340 0.000 0.000 0.239 322 Q C 0.171 176.170 176.000 -0.001 0.000 0.893 322 Q CA 0.048 55.850 55.803 -0.000 0.000 0.755 322 Q CB 0.333 29.070 28.738 -0.002 0.000 1.349 322 Q HN 1.234 nan 8.270 nan 0.000 0.461 323 G N 3.629 112.430 108.800 0.001 0.000 2.498 323 G HA2 -0.343 3.618 3.960 0.000 0.000 0.251 323 G HA3 -0.343 3.618 3.960 0.000 0.000 0.251 323 G C -0.255 174.646 174.900 0.001 0.000 1.170 323 G CA 0.018 45.118 45.100 0.001 0.000 0.944 323 G HN 0.909 nan 8.290 nan 0.000 0.567 324 N N -0.103 118.596 118.700 -0.001 0.000 2.671 324 N HA 0.454 5.194 4.740 0.000 0.000 0.303 324 N C 0.156 175.662 175.510 -0.007 0.000 1.351 324 N CA -0.220 52.828 53.050 -0.004 0.000 0.991 324 N CB 0.616 39.100 38.487 -0.004 0.000 1.307 324 N HN 0.552 nan 8.380 nan 0.000 0.512 325 M N 1.924 121.520 119.600 -0.006 0.000 2.093 325 M HA 0.343 4.823 4.480 0.000 0.000 0.297 325 M C -1.343 174.952 176.300 -0.008 0.000 0.938 325 M CA -0.785 54.511 55.300 -0.008 0.000 0.920 325 M CB 1.466 34.063 32.600 -0.006 0.000 1.517 325 M HN 0.074 nan 8.290 nan 0.000 0.427 326 I N 3.686 124.250 120.570 -0.012 0.000 2.668 326 I HA -0.063 4.107 4.170 0.000 0.000 0.285 326 I C 1.116 177.227 176.117 -0.010 0.000 1.168 326 I CA 0.795 62.087 61.300 -0.013 0.000 1.424 326 I CB 0.880 38.869 38.000 -0.018 0.000 1.377 326 I HN 0.762 nan 8.210 nan 0.000 0.560 327 S N 3.127 118.823 115.700 -0.007 0.000 2.780 327 S HA 0.546 5.016 4.470 0.000 0.000 0.248 327 S C 0.246 174.844 174.600 -0.004 0.000 1.036 327 S CA 0.040 58.237 58.200 -0.005 0.000 1.061 327 S CB 0.309 63.507 63.200 -0.003 0.000 1.037 327 S HN 0.849 nan 8.310 nan 0.000 0.584 328 G N 1.283 110.079 108.800 -0.006 0.000 2.755 328 G HA2 0.538 4.498 3.960 0.000 0.000 0.297 328 G HA3 0.538 4.498 3.960 0.000 0.000 0.297 328 G C -0.325 174.569 174.900 -0.011 0.000 1.441 328 G CA -1.017 44.080 45.100 -0.004 0.000 0.964 328 G HN 0.200 nan 8.290 nan 0.000 0.540 329 R N 0.317 120.809 120.500 -0.013 0.000 2.541 329 R HA 0.255 4.595 4.340 0.000 0.000 0.332 329 R C -0.404 175.882 176.300 -0.023 0.000 0.951 329 R CA 0.065 56.151 56.100 -0.024 0.000 1.136 329 R CB 0.958 31.239 30.300 -0.032 0.000 1.449 329 R HN 0.478 nan 8.270 nan 0.000 0.531 330 D N 0.352 120.745 120.400 -0.012 0.000 2.822 330 D HA 0.062 4.702 4.640 0.000 0.000 0.327 330 D C -0.265 176.034 176.300 -0.002 0.000 1.577 330 D CA -0.345 53.650 54.000 -0.007 0.000 0.785 330 D CB 0.050 40.847 40.800 -0.004 0.000 1.199 330 D HN -0.143 nan 8.370 nan 0.000 0.443 331 V N 1.444 121.359 119.914 0.001 0.000 2.572 331 V HA 0.155 4.275 4.120 0.000 0.000 0.291 331 V C 0.945 177.030 176.094 -0.016 0.000 1.039 331 V CA -0.142 62.161 62.300 0.006 0.000 1.055 331 V CB 0.648 32.483 31.823 0.020 0.000 0.969 331 V HN 0.099 nan 8.190 nan 0.000 0.482 332 R N 4.707 125.179 120.500 -0.045 0.000 2.296 332 R HA 0.260 4.600 4.340 0.000 0.000 0.327 332 R C 0.449 176.619 176.300 -0.216 0.000 1.137 332 R CA -0.317 55.693 56.100 -0.151 0.000 1.020 332 R CB 0.461 30.625 30.300 -0.226 0.000 1.110 332 R HN 0.645 nan 8.270 nan 0.000 0.499 333 K N 0.761 121.096 120.400 -0.108 0.000 2.426 333 K HA 0.091 4.411 4.320 0.000 0.000 0.193 333 K C 0.256 176.848 176.600 -0.012 0.000 1.028 333 K CA 0.402 56.688 56.287 -0.002 0.000 1.047 333 K CB 0.659 33.189 32.500 0.050 0.000 0.821 333 K HN 0.173 nan 8.250 nan 0.000 0.513 334 V N 1.575 121.384 119.914 -0.175 0.000 2.448 334 V HA 0.314 4.434 4.120 0.000 0.000 0.295 334 V C -1.070 174.889 176.094 -0.225 0.000 1.025 334 V CA -0.968 61.293 62.300 -0.066 0.000 0.859 334 V CB 0.770 32.597 31.823 0.006 0.000 0.988 334 V HN 0.015 nan 8.190 nan 0.000 0.431 335 Y N 3.392 123.737 120.300 0.075 0.000 2.485 335 Y HA 0.606 5.156 4.550 0.000 0.000 0.345 335 Y C 0.161 176.103 175.900 0.070 0.000 0.998 335 Y CA -0.931 57.211 58.100 0.069 0.000 1.059 335 Y CB 2.013 40.519 38.460 0.077 0.000 1.234 335 Y HN 0.465 nan 8.280 nan 0.000 0.461 336 I N 2.699 123.394 120.570 0.208 0.000 2.269 336 I HA 0.071 4.241 4.170 0.000 0.000 0.293 336 I C 0.710 176.899 176.117 0.120 0.000 1.106 336 I CA 0.229 61.607 61.300 0.131 0.000 1.248 336 I CB 0.643 38.684 38.000 0.069 0.000 1.444 336 I HN 0.834 nan 8.210 nan 0.000 0.497 337 T N 3.737 118.360 114.554 0.114 0.000 2.737 337 T HA -0.093 4.257 4.350 0.000 0.000 0.265 337 T C 0.453 175.135 174.700 -0.030 0.000 1.038 337 T CA 1.324 63.447 62.100 0.037 0.000 1.144 337 T CB -0.133 68.749 68.868 0.023 0.000 0.866 337 T HN 0.791 nan 8.240 nan 0.000 0.434 338 D N -0.701 119.693 120.400 -0.010 0.000 2.895 338 D HA 0.216 4.856 4.640 0.000 0.000 0.320 338 D C -0.110 176.169 176.300 -0.035 0.000 1.249 338 D CA -0.605 53.382 54.000 -0.021 0.000 0.997 338 D CB -0.061 40.724 40.800 -0.024 0.000 1.430 338 D HN -0.262 nan 8.370 nan 0.000 0.558 339 D N -1.284 119.058 120.400 -0.097 0.000 2.221 339 D HA -0.117 4.523 4.640 0.000 0.000 0.204 339 D C 0.472 176.481 176.300 -0.484 0.000 0.982 339 D CA 1.483 55.298 54.000 -0.309 0.000 0.857 339 D CB -0.149 40.400 40.800 -0.419 0.000 0.934 339 D HN 0.418 nan 8.370 nan 0.000 0.475 340 Y N -0.836 119.497 120.300 0.054 0.000 2.641 340 Y HA 0.254 4.804 4.550 0.000 0.000 0.248 340 Y C 0.012 175.985 175.900 0.122 0.000 1.170 340 Y CA -0.250 57.902 58.100 0.087 0.000 1.201 340 Y CB 0.950 39.474 38.460 0.107 0.000 1.232 340 Y HN -0.280 nan 8.280 nan 0.000 0.537 341 T N 0.767 115.443 114.554 0.203 0.000 2.879 341 T HA 0.759 5.109 4.350 0.000 0.000 0.290 341 T C -0.463 174.338 174.700 0.168 0.000 0.993 341 T CA -0.705 61.523 62.100 0.214 0.000 0.975 341 T CB 1.704 70.695 68.868 0.205 0.000 0.981 341 T HN 0.130 nan 8.240 nan 0.000 0.439 342 A N 2.153 125.087 122.820 0.190 0.000 2.330 342 A HA 0.840 5.160 4.320 0.000 0.000 0.327 342 A C 0.022 177.731 177.584 0.208 0.000 1.155 342 A CA -0.781 51.364 52.037 0.180 0.000 0.803 342 A CB 1.394 20.487 19.000 0.155 0.000 1.208 342 A HN 0.707 nan 8.150 nan 0.000 0.477 343 T N 1.315 116.003 114.554 0.224 0.000 2.881 343 T HA 0.628 4.978 4.350 0.000 0.000 0.291 343 T C 0.074 174.910 174.700 0.226 0.000 0.990 343 T CA 0.210 62.434 62.100 0.207 0.000 0.976 343 T CB 0.763 69.755 68.868 0.206 0.000 0.970 343 T HN 1.227 nan 8.240 nan 0.000 0.438 344 G N 3.392 112.297 108.800 0.175 0.000 2.417 344 G HA2 0.721 4.682 3.960 0.000 0.000 0.334 344 G HA3 0.721 4.682 3.960 0.000 0.000 0.334 344 G C -1.072 173.919 174.900 0.151 0.000 1.150 344 G CA -0.880 44.327 45.100 0.179 0.000 0.923 344 G HN 0.844 nan 8.290 nan 0.000 0.485 345 I N -0.929 119.743 120.570 0.169 0.000 2.607 345 I HA 0.788 4.958 4.170 0.000 0.000 0.290 345 I C -0.055 176.143 176.117 0.135 0.000 1.129 345 I CA -1.534 59.858 61.300 0.153 0.000 1.042 345 I CB 1.721 39.834 38.000 0.189 0.000 1.242 345 I HN 0.699 nan 8.210 nan 0.000 0.421 346 A N 3.210 126.100 122.820 0.117 0.000 2.384 346 A HA 1.067 5.387 4.320 0.000 0.000 0.312 346 A C 0.424 178.056 177.584 0.081 0.000 1.113 346 A CA -0.104 51.989 52.037 0.093 0.000 0.779 346 A CB 1.023 20.075 19.000 0.086 0.000 1.307 346 A HN 2.188 nan 8.150 nan 0.000 0.436 347 G N -0.473 108.363 108.800 0.060 0.000 2.601 347 G HA2 -0.026 3.934 3.960 0.000 0.000 0.224 347 G HA3 -0.026 3.934 3.960 0.000 0.000 0.224 347 G C 0.073 174.986 174.900 0.021 0.000 1.171 347 G CA -0.048 45.076 45.100 0.041 0.000 1.009 347 G HN 1.460 nan 8.290 nan 0.000 0.589 348 T N 2.346 116.899 114.554 -0.002 0.000 2.751 348 T HA 0.494 4.845 4.350 0.000 0.000 0.290 348 T C 1.725 176.403 174.700 -0.036 0.000 0.919 348 T CA 1.091 63.176 62.100 -0.026 0.000 1.136 348 T CB 1.028 69.865 68.868 -0.052 0.000 0.875 348 T HN 1.560 nan 8.240 nan 0.000 0.532 349 A N 4.485 127.296 122.820 -0.016 0.000 1.873 349 A HA -0.092 4.228 4.320 0.000 0.000 0.218 349 A C 2.610 180.174 177.584 -0.033 0.000 1.193 349 A CA 1.984 54.019 52.037 -0.004 0.000 0.629 349 A CB -1.191 17.814 19.000 0.008 0.000 0.826 349 A HN 0.921 nan 8.150 nan 0.000 0.447 350 A N -1.018 121.772 122.820 -0.051 0.000 1.927 350 A HA -0.084 4.236 4.320 0.000 0.000 0.220 350 A C 2.272 179.777 177.584 -0.133 0.000 1.185 350 A CA 2.206 54.199 52.037 -0.073 0.000 0.639 350 A CB -0.918 18.040 19.000 -0.070 0.000 0.820 350 A HN 0.480 nan 8.150 nan 0.000 0.451 351 V N -0.737 119.061 119.914 -0.193 0.000 2.379 351 V HA -0.099 4.021 4.120 0.000 0.000 0.243 351 V C 3.028 178.878 176.094 -0.406 0.000 1.035 351 V CA 1.527 63.594 62.300 -0.388 0.000 1.035 351 V CB -1.136 30.392 31.823 -0.491 0.000 0.673 351 V HN 0.630 nan 8.190 nan 0.000 0.457 352 A N 0.233 122.942 122.820 -0.185 0.000 1.884 352 A HA -0.230 4.091 4.320 0.000 0.000 0.219 352 A C 2.390 179.966 177.584 -0.013 0.000 1.197 352 A CA 2.539 54.569 52.037 -0.013 0.000 0.637 352 A CB -0.906 18.132 19.000 0.064 0.000 0.827 352 A HN 0.334 nan 8.150 nan 0.000 0.450 353 V N -0.117 119.776 119.914 -0.035 0.000 2.287 353 V HA -0.271 3.849 4.120 0.000 0.000 0.248 353 V C 2.564 178.584 176.094 -0.125 0.000 1.053 353 V CA 2.339 64.604 62.300 -0.058 0.000 1.027 353 V CB -0.720 31.101 31.823 -0.004 0.000 0.646 353 V HN 0.718 nan 8.190 nan 0.000 0.447 354 E N -0.691 119.439 120.200 -0.117 0.000 2.107 354 E HA -0.171 4.179 4.350 0.000 0.000 0.191 354 E C 2.209 178.803 176.600 -0.011 0.000 0.982 354 E CA 0.974 57.315 56.400 -0.097 0.000 0.809 354 E CB -0.057 29.562 29.700 -0.134 0.000 0.756 354 E HN 0.490 nan 8.360 nan 0.000 0.459 355 F N 1.266 121.149 119.950 -0.113 0.000 2.025 355 F HA -0.229 4.298 4.527 0.000 0.000 0.297 355 F C 2.533 178.257 175.800 -0.127 0.000 1.132 355 F CA 1.245 59.167 58.000 -0.129 0.000 1.191 355 F CB -1.415 37.490 39.000 -0.158 0.000 0.963 355 F HN 0.069 nan 8.300 nan 0.000 0.481 356 A N -0.139 122.687 122.820 0.010 0.000 1.859 356 A HA -0.286 4.034 4.320 0.000 0.000 0.217 356 A C 2.418 179.918 177.584 -0.140 0.000 1.198 356 A CA 2.251 54.182 52.037 -0.176 0.000 0.629 356 A CB -1.050 17.501 19.000 -0.748 0.000 0.830 356 A HN 0.351 nan 8.150 nan 0.000 0.446 357 R N -1.072 119.311 120.500 -0.195 0.000 2.094 357 R HA -0.191 4.149 4.340 0.000 0.000 0.239 357 R C 2.094 178.382 176.300 -0.020 0.000 1.137 357 R CA 2.001 58.037 56.100 -0.107 0.000 0.943 357 R CB -0.482 29.766 30.300 -0.087 0.000 0.850 357 R HN 0.434 nan 8.270 nan 0.000 0.433 358 L N 0.100 121.336 121.223 0.022 0.000 2.046 358 L HA -0.178 4.162 4.340 0.000 0.000 0.208 358 L C 2.052 178.976 176.870 0.090 0.000 1.077 358 L CA 1.748 56.619 54.840 0.052 0.000 0.747 358 L CB -1.135 40.971 42.059 0.078 0.000 0.896 358 L HN 0.257 nan 8.230 nan 0.000 0.432 359 Y N 0.515 120.787 120.300 -0.047 0.000 2.097 359 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 359 Y C 2.446 178.317 175.900 -0.047 0.000 1.152 359 Y CA 1.742 59.798 58.100 -0.074 0.000 1.136 359 Y CB -0.918 37.469 38.460 -0.122 0.000 0.975 359 Y HN 0.246 nan 8.280 nan 0.000 0.498 360 A N -0.561 122.212 122.820 -0.078 0.000 1.908 360 A HA -0.193 4.128 4.320 0.000 0.000 0.218 360 A C 2.415 179.946 177.584 -0.089 0.000 1.181 360 A CA 2.349 54.300 52.037 -0.143 0.000 0.627 360 A CB -1.389 17.579 19.000 -0.053 0.000 0.818 360 A HN 0.339 nan 8.150 nan 0.000 0.445 361 V N -0.048 119.846 119.914 -0.032 0.000 2.343 361 V HA -0.289 3.831 4.120 0.000 0.000 0.247 361 V C 2.511 178.617 176.094 0.020 0.000 1.051 361 V CA 2.352 64.652 62.300 -0.001 0.000 1.036 361 V CB -0.778 31.044 31.823 -0.002 0.000 0.654 361 V HN 0.768 nan 8.190 nan 0.000 0.451 362 E N 0.121 120.319 120.200 -0.003 0.000 2.031 362 E HA -0.204 4.147 4.350 0.000 0.000 0.193 362 E C 2.282 178.913 176.600 0.051 0.000 0.994 362 E CA 1.449 57.868 56.400 0.032 0.000 0.800 362 E CB -0.116 29.606 29.700 0.036 0.000 0.752 362 E HN 0.541 nan 8.360 nan 0.000 0.447 363 L N 0.672 121.837 121.223 -0.097 0.000 1.971 363 L HA -0.226 4.115 4.340 0.000 0.000 0.215 363 L C 2.769 179.657 176.870 0.030 0.000 1.072 363 L CA 1.788 56.571 54.840 -0.095 0.000 0.758 363 L CB -0.727 41.178 42.059 -0.256 0.000 0.889 363 L HN 0.312 nan 8.230 nan 0.000 0.433 364 E N -0.843 119.365 120.200 0.015 0.000 2.118 364 E HA -0.282 4.069 4.350 0.000 0.000 0.195 364 E C 2.207 178.856 176.600 0.081 0.000 0.992 364 E CA 1.009 57.434 56.400 0.042 0.000 0.804 364 E CB -0.046 29.669 29.700 0.024 0.000 0.741 364 E HN 0.470 nan 8.360 nan 0.000 0.458 365 H N -0.687 118.395 119.070 0.021 0.000 2.353 365 H HA -0.184 4.372 4.556 0.000 0.000 0.300 365 H C 1.920 177.272 175.328 0.040 0.000 1.090 365 H CA 1.741 57.803 56.048 0.024 0.000 1.327 365 H CB -0.193 29.584 29.762 0.025 0.000 1.383 365 H HN 0.287 nan 8.280 nan 0.000 0.508 366 Y N 1.681 121.989 120.300 0.014 0.000 2.145 366 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 366 Y C 2.808 178.661 175.900 -0.079 0.000 1.145 366 Y CA 2.281 60.358 58.100 -0.038 0.000 1.148 366 Y CB -0.279 38.183 38.460 0.003 0.000 0.981 366 Y HN 0.351 nan 8.280 nan 0.000 0.507 367 E N 0.363 120.626 120.200 0.105 0.000 2.033 367 E HA -0.274 4.077 4.350 0.000 0.000 0.199 367 E C 2.155 178.702 176.600 -0.089 0.000 1.011 367 E CA 2.210 58.632 56.400 0.036 0.000 0.815 367 E CB -0.225 29.513 29.700 0.063 0.000 0.755 367 E HN 0.406 nan 8.360 nan 0.000 0.451 368 K N -0.055 120.283 120.400 -0.103 0.000 2.160 368 K HA -0.165 4.156 4.320 0.000 0.000 0.206 368 K C 2.242 178.719 176.600 -0.204 0.000 1.047 368 K CA 1.254 57.463 56.287 -0.131 0.000 0.930 368 K CB -0.127 32.303 32.500 -0.118 0.000 0.720 368 K HN 0.285 nan 8.250 nan 0.000 0.450 369 L N 0.520 121.549 121.223 -0.324 0.000 2.071 369 L HA -0.116 4.224 4.340 0.000 0.000 0.201 369 L C 2.042 178.726 176.870 -0.310 0.000 1.076 369 L CA 1.063 55.696 54.840 -0.346 0.000 0.755 369 L CB -0.100 41.686 42.059 -0.455 0.000 0.915 369 L HN 0.120 nan 8.230 nan 0.000 0.445 370 E N -0.400 119.533 120.200 -0.444 0.000 2.385 370 E HA 0.039 4.390 4.350 0.000 0.000 0.194 370 E C 1.457 177.943 176.600 -0.190 0.000 1.013 370 E CA 0.809 56.982 56.400 -0.379 0.000 0.866 370 E CB 0.332 29.631 29.700 -0.668 0.000 0.832 370 E HN 0.538 nan 8.360 nan 0.000 0.500 371 G N 0.304 109.014 108.800 -0.150 0.000 2.175 371 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 371 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 371 G C 0.193 175.091 174.900 -0.004 0.000 0.982 371 G CA 0.362 45.425 45.100 -0.062 0.000 0.641 371 G HN 0.152 nan 8.290 nan 0.000 0.527 372 V N 1.719 121.649 119.914 0.028 0.000 2.851 372 V HA 0.572 4.692 4.120 0.000 0.000 0.307 372 V C -2.084 174.129 176.094 0.199 0.000 1.129 372 V CA -1.398 60.966 62.300 0.107 0.000 0.932 372 V CB 2.633 34.527 31.823 0.119 0.000 1.024 372 V HN 0.125 nan 8.190 nan 0.000 0.426 373 P HA 0.174 nan 4.420 nan 0.000 0.269 373 P C -0.325 177.047 177.300 0.121 0.000 1.217 373 P CA -0.105 63.091 63.100 0.160 0.000 0.783 373 P CB 0.798 32.560 31.700 0.104 0.000 0.898 374 L N 0.832 122.038 121.223 -0.028 0.000 2.473 374 L HA 0.097 4.437 4.340 0.000 0.000 0.268 374 L C 1.253 178.053 176.870 -0.117 0.000 1.215 374 L CA -0.090 54.611 54.840 -0.231 0.000 0.823 374 L CB -0.447 41.365 42.059 -0.412 0.000 1.099 374 L HN 0.412 nan 8.230 nan 0.000 0.483 375 T N -0.253 114.234 114.554 -0.113 0.000 2.855 375 T HA -0.100 4.250 4.350 0.000 0.000 0.322 375 T C 0.808 175.475 174.700 -0.056 0.000 1.088 375 T CA -0.244 61.818 62.100 -0.063 0.000 1.104 375 T CB 0.345 69.190 68.868 -0.038 0.000 0.996 375 T HN 0.440 nan 8.240 nan 0.000 0.549 376 F N 1.567 121.421 119.950 -0.160 0.000 2.134 376 F HA -0.027 4.500 4.527 0.000 0.000 0.299 376 F C 2.446 178.150 175.800 -0.159 0.000 1.097 376 F CA 1.418 59.331 58.000 -0.144 0.000 1.264 376 F CB -0.981 37.934 39.000 -0.142 0.000 1.001 376 F HN 0.694 nan 8.300 nan 0.000 0.479 377 A N 0.317 123.054 122.820 -0.139 0.000 1.883 377 A HA -0.115 4.205 4.320 0.000 0.000 0.217 377 A C 2.560 179.954 177.584 -0.316 0.000 1.186 377 A CA 1.888 53.771 52.037 -0.257 0.000 0.624 377 A CB -1.820 17.120 19.000 -0.099 0.000 0.822 377 A HN 0.506 nan 8.150 nan 0.000 0.444 378 G N -0.207 108.453 108.800 -0.233 0.000 2.491 378 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 378 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 378 G C 1.663 176.399 174.900 -0.272 0.000 1.180 378 G CA 1.315 46.269 45.100 -0.244 0.000 0.774 378 G HN 0.592 nan 8.290 nan 0.000 0.562 379 K N 0.069 120.290 120.400 -0.298 0.000 2.044 379 K HA -0.052 4.268 4.320 0.000 0.000 0.210 379 K C 2.453 178.905 176.600 -0.247 0.000 1.049 379 K CA 1.320 57.461 56.287 -0.244 0.000 0.927 379 K CB -0.331 32.020 32.500 -0.249 0.000 0.713 379 K HN 0.362 nan 8.250 nan 0.000 0.443 380 I N 1.278 121.532 120.570 -0.527 0.000 2.127 380 I HA -0.342 3.828 4.170 0.000 0.000 0.241 380 I C 2.311 178.187 176.117 -0.403 0.000 1.075 380 I CA 1.268 62.242 61.300 -0.542 0.000 1.334 380 I CB -0.441 36.958 38.000 -1.002 0.000 1.040 380 I HN 0.246 nan 8.210 nan 0.000 0.405 381 N N 0.894 119.359 118.700 -0.392 0.000 2.069 381 N HA -0.197 4.543 4.740 0.000 0.000 0.191 381 N C 1.931 177.375 175.510 -0.109 0.000 1.031 381 N CA 1.501 54.426 53.050 -0.208 0.000 0.852 381 N CB -0.017 38.390 38.487 -0.133 0.000 1.018 381 N HN 0.068 nan 8.380 nan 0.000 0.423 382 R N 0.670 121.111 120.500 -0.099 0.000 2.083 382 R HA -0.075 4.265 4.340 0.000 0.000 0.237 382 R C 2.227 178.456 176.300 -0.118 0.000 1.137 382 R CA 0.626 56.701 56.100 -0.042 0.000 0.951 382 R CB -1.489 28.830 30.300 0.031 0.000 0.851 382 R HN 0.377 nan 8.270 nan 0.000 0.434 383 L N 0.452 121.526 121.223 -0.248 0.000 2.012 383 L HA -0.201 4.139 4.340 0.000 0.000 0.210 383 L C 2.263 178.798 176.870 -0.557 0.000 1.073 383 L CA 1.773 56.164 54.840 -0.748 0.000 0.748 383 L CB -0.532 40.824 42.059 -1.171 0.000 0.891 383 L HN 0.214 nan 8.230 nan 0.000 0.431 384 A N 0.112 122.829 122.820 -0.171 0.000 1.883 384 A HA -0.265 4.055 4.320 0.000 0.000 0.217 384 A C 2.082 179.659 177.584 -0.012 0.000 1.186 384 A CA 1.947 54.047 52.037 0.105 0.000 0.624 384 A CB -0.743 18.467 19.000 0.350 0.000 0.822 384 A HN 0.440 nan 8.150 nan 0.000 0.444 385 I N -1.083 119.467 120.570 -0.034 0.000 2.127 385 I HA -0.347 3.823 4.170 0.000 0.000 0.241 385 I C 2.719 178.801 176.117 -0.058 0.000 1.075 385 I CA 2.102 63.389 61.300 -0.022 0.000 1.334 385 I CB -0.235 37.757 38.000 -0.012 0.000 1.040 385 I HN 0.487 nan 8.210 nan 0.000 0.405 386 M N 0.165 119.683 119.600 -0.137 0.000 2.088 386 M HA -0.281 4.199 4.480 0.000 0.000 0.256 386 M C 2.295 178.495 176.300 -0.167 0.000 1.071 386 M CA 2.064 57.268 55.300 -0.160 0.000 1.097 386 M CB -0.133 32.275 32.600 -0.321 0.000 1.315 386 M HN 0.090 nan 8.290 nan 0.000 0.406 387 V N 0.133 119.838 119.914 -0.349 0.000 2.287 387 V HA -0.319 3.801 4.120 0.000 0.000 0.248 387 V C 2.456 178.563 176.094 0.022 0.000 1.053 387 V CA 2.374 64.553 62.300 -0.201 0.000 1.027 387 V CB -1.061 30.632 31.823 -0.217 0.000 0.646 387 V HN 0.539 nan 8.190 nan 0.000 0.447 388 R N 0.463 120.972 120.500 0.015 0.000 2.075 388 R HA -0.116 4.224 4.340 0.000 0.000 0.232 388 R C 2.303 178.634 176.300 0.052 0.000 1.126 388 R CA 1.529 57.656 56.100 0.044 0.000 0.963 388 R CB -0.777 29.549 30.300 0.042 0.000 0.858 388 R HN 0.556 nan 8.270 nan 0.000 0.435 389 G N -0.022 108.808 108.800 0.050 0.000 2.564 389 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 389 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 389 G C 1.018 175.969 174.900 0.084 0.000 1.120 389 G CA 0.860 45.996 45.100 0.060 0.000 0.752 389 G HN 0.376 nan 8.290 nan 0.000 0.558 390 N N -0.700 118.072 118.700 0.121 0.000 2.184 390 N HA 0.207 4.947 4.740 0.000 0.000 0.206 390 N C 1.762 177.316 175.510 0.073 0.000 1.151 390 N CA -0.313 52.805 53.050 0.114 0.000 0.878 390 N CB -0.040 38.576 38.487 0.216 0.000 1.014 390 N HN 0.175 nan 8.380 nan 0.000 0.512 391 L N -0.062 121.200 121.223 0.064 0.000 2.079 391 L HA -0.125 4.215 4.340 0.000 0.000 0.210 391 L C 1.963 178.851 176.870 0.030 0.000 1.081 391 L CA 1.551 56.420 54.840 0.047 0.000 0.752 391 L CB -0.493 41.590 42.059 0.040 0.000 0.896 391 L HN 0.264 nan 8.230 nan 0.000 0.433 392 A N -0.017 122.818 122.820 0.024 0.000 1.851 392 A HA -0.270 4.050 4.320 0.000 0.000 0.216 392 A C 2.477 180.065 177.584 0.007 0.000 1.195 392 A CA 2.144 54.189 52.037 0.013 0.000 0.622 392 A CB -1.027 17.980 19.000 0.010 0.000 0.831 392 A HN 0.541 nan 8.150 nan 0.000 0.444 393 A N -0.257 122.565 122.820 0.003 0.000 1.892 393 A HA 0.051 4.371 4.320 0.000 0.000 0.218 393 A C 2.570 180.149 177.584 -0.008 0.000 1.188 393 A CA 2.757 54.787 52.037 -0.011 0.000 0.631 393 A CB -1.289 17.693 19.000 -0.030 0.000 0.822 393 A HN 1.306 nan 8.150 nan 0.000 0.447 394 A N -0.944 121.880 122.820 0.006 0.000 1.917 394 A HA -0.231 4.089 4.320 0.000 0.000 0.219 394 A C 2.181 179.772 177.584 0.011 0.000 1.182 394 A CA 2.256 54.302 52.037 0.014 0.000 0.633 394 A CB -0.563 18.460 19.000 0.038 0.000 0.819 394 A HN 0.465 nan 8.150 nan 0.000 0.448 395 M N -1.021 118.585 119.600 0.011 0.000 2.144 395 M HA -0.211 4.270 4.480 0.000 0.000 0.260 395 M C 2.194 178.496 176.300 0.003 0.000 1.067 395 M CA 1.801 57.106 55.300 0.008 0.000 1.095 395 M CB -1.276 31.329 32.600 0.008 0.000 1.365 395 M HN 0.567 nan 8.290 nan 0.000 0.406 396 Q N -1.710 118.089 119.800 -0.001 0.000 2.269 396 Q HA 0.068 4.408 4.340 0.000 0.000 0.201 396 Q C 1.579 177.575 176.000 -0.006 0.000 0.946 396 Q CA 1.123 56.924 55.803 -0.004 0.000 0.877 396 Q CB 0.439 29.173 28.738 -0.007 0.000 0.963 396 Q HN 0.717 nan 8.270 nan 0.000 0.472 397 G N -1.153 107.643 108.800 -0.008 0.000 3.758 397 G HA2 -0.132 3.828 3.960 0.000 0.000 0.206 397 G HA3 -0.132 3.828 3.960 0.000 0.000 0.206 397 G C -0.267 174.623 174.900 -0.016 0.000 0.946 397 G CA -0.608 44.487 45.100 -0.009 0.000 0.885 397 G HN 0.058 nan 8.290 nan 0.000 0.392 398 L N 2.714 123.921 121.223 -0.027 0.000 3.053 398 L HA 0.391 4.731 4.340 0.000 0.000 0.244 398 L C 0.612 177.453 176.870 -0.047 0.000 1.430 398 L CA 0.069 54.880 54.840 -0.049 0.000 1.143 398 L CB -0.829 41.189 42.059 -0.068 0.000 1.539 398 L HN 0.402 nan 8.230 nan 0.000 0.442 399 L N 1.218 122.430 121.223 -0.018 0.000 2.349 399 L HA 0.658 4.998 4.340 0.000 0.000 0.275 399 L C 0.143 177.022 176.870 0.015 0.000 1.115 399 L CA 0.021 54.867 54.840 0.010 0.000 0.820 399 L CB 0.890 42.963 42.059 0.022 0.000 1.135 399 L HN 0.305 nan 8.230 nan 0.000 0.445 400 A N 5.614 128.475 122.820 0.069 0.000 2.466 400 A HA 0.635 4.955 4.320 0.000 0.000 0.284 400 A C -1.882 175.850 177.584 0.246 0.000 1.049 400 A CA -0.469 51.641 52.037 0.121 0.000 0.760 400 A CB 0.772 19.780 19.000 0.013 0.000 1.274 400 A HN 0.507 nan 8.150 nan 0.000 0.412 401 L N 4.644 125.965 121.223 0.163 0.000 2.280 401 L HA 0.607 4.947 4.340 0.000 0.000 0.287 401 L C -2.116 174.813 176.870 0.098 0.000 1.023 401 L CA -1.848 53.070 54.840 0.130 0.000 0.819 401 L CB 1.317 43.444 42.059 0.113 0.000 1.212 401 L HN 0.493 nan 8.230 nan 0.000 0.420 402 P HA 0.322 nan 4.420 nan 0.000 0.279 402 P C -1.093 176.259 177.300 0.088 0.000 1.252 402 P CA -0.622 62.442 63.100 -0.060 0.000 0.811 402 P CB 1.799 33.253 31.700 -0.411 0.000 1.035 403 L N 1.938 123.230 121.223 0.116 0.000 2.381 403 L HA 0.468 4.808 4.340 0.000 0.000 0.274 403 L C -0.843 176.144 176.870 0.194 0.000 0.988 403 L CA -1.205 53.760 54.840 0.209 0.000 0.824 403 L CB 1.753 43.909 42.059 0.162 0.000 1.263 403 L HN 0.243 nan 8.230 nan 0.000 0.410 404 L N 4.533 125.930 121.223 0.290 0.000 2.309 404 L HA 0.815 5.155 4.340 0.000 0.000 0.282 404 L C -0.457 176.569 176.870 0.260 0.000 1.036 404 L CA 0.060 55.059 54.840 0.266 0.000 0.806 404 L CB 1.678 43.936 42.059 0.332 0.000 1.220 404 L HN 0.663 nan 8.230 nan 0.000 0.429 405 A N 3.164 126.131 122.820 0.245 0.000 2.374 405 A HA 0.909 5.229 4.320 0.000 0.000 0.305 405 A C -0.465 177.265 177.584 0.244 0.000 1.053 405 A CA 0.109 52.278 52.037 0.220 0.000 0.726 405 A CB 1.355 20.459 19.000 0.174 0.000 1.229 405 A HN 0.882 nan 8.150 nan 0.000 0.431 406 G N -0.349 108.571 108.800 0.201 0.000 2.695 406 G HA2 0.529 4.490 3.960 0.000 0.000 0.290 406 G HA3 0.529 4.490 3.960 0.000 0.000 0.290 406 G C -2.026 172.873 174.900 -0.001 0.000 1.410 406 G CA -0.464 44.740 45.100 0.173 0.000 0.844 406 G HN 0.855 nan 8.290 nan 0.000 0.478 407 Y N 1.093 121.355 120.300 -0.063 0.000 2.356 407 Y HA 0.477 5.028 4.550 0.000 0.000 0.334 407 Y C -0.600 175.115 175.900 -0.308 0.000 0.958 407 Y CA -0.852 57.155 58.100 -0.154 0.000 1.196 407 Y CB 1.811 40.281 38.460 0.017 0.000 1.137 407 Y HN 0.442 nan 8.280 nan 0.000 0.485 408 D N 6.554 126.544 120.400 -0.684 0.000 2.393 408 D HA 0.063 4.703 4.640 0.000 0.000 0.232 408 D C 1.059 177.053 176.300 -0.510 0.000 1.192 408 D CA -0.164 53.490 54.000 -0.576 0.000 0.882 408 D CB 0.258 40.706 40.800 -0.586 0.000 1.038 408 D HN 0.699 nan 8.370 nan 0.000 0.499 409 I N 0.351 120.689 120.570 -0.387 0.000 3.241 409 I HA -0.035 4.135 4.170 0.000 0.000 0.280 409 I C 0.566 176.748 176.117 0.109 0.000 1.320 409 I CA 0.885 62.090 61.300 -0.159 0.000 1.413 409 I CB -0.365 37.468 38.000 -0.279 0.000 1.060 409 I HN 0.377 nan 8.210 nan 0.000 0.500 410 H N 0.785 119.747 119.070 -0.180 0.000 2.893 410 H HA 0.521 5.077 4.556 0.000 0.000 0.270 410 H C 1.143 176.394 175.328 -0.127 0.000 1.095 410 H CA -0.395 55.584 56.048 -0.116 0.000 1.186 410 H CB 0.550 30.267 29.762 -0.075 0.000 1.562 410 H HN 0.436 nan 8.280 nan 0.000 0.536 411 A N 0.782 123.551 122.820 -0.086 0.000 2.531 411 A HA 0.027 4.347 4.320 0.000 0.000 0.236 411 A C 1.432 178.967 177.584 -0.082 0.000 1.062 411 A CA 0.189 52.150 52.037 -0.126 0.000 0.760 411 A CB 0.474 19.327 19.000 -0.245 0.000 0.995 411 A HN 0.326 nan 8.150 nan 0.000 0.501 412 S N 0.180 115.843 115.700 -0.062 0.000 2.351 412 S HA -0.158 4.312 4.470 0.000 0.000 0.220 412 S C 0.884 175.456 174.600 -0.047 0.000 1.035 412 S CA 1.941 60.115 58.200 -0.044 0.000 1.031 412 S CB -0.273 62.907 63.200 -0.033 0.000 0.928 412 S HN 0.922 nan 8.310 nan 0.000 0.433 413 D N 0.878 121.243 120.400 -0.058 0.000 2.380 413 D HA 0.275 4.915 4.640 0.000 0.000 0.230 413 D C -2.167 174.087 176.300 -0.077 0.000 1.154 413 D CA -2.261 51.709 54.000 -0.050 0.000 0.859 413 D CB 1.332 42.107 40.800 -0.042 0.000 1.045 413 D HN 0.033 nan 8.370 nan 0.000 0.495 414 P HA -0.050 nan 4.420 nan 0.000 0.239 414 P C 0.612 177.911 177.300 -0.001 0.000 1.184 414 P CA 0.603 63.684 63.100 -0.032 0.000 0.760 414 P CB 0.251 31.984 31.700 0.054 0.000 0.884 415 Q N -1.688 118.100 119.800 -0.021 0.000 2.282 415 Q HA 0.211 4.551 4.340 0.000 0.000 0.206 415 Q C 0.606 176.574 176.000 -0.054 0.000 0.878 415 Q CA 0.408 56.207 55.803 -0.007 0.000 0.944 415 Q CB 0.369 29.115 28.738 0.014 0.000 1.100 415 Q HN 0.073 nan 8.270 nan 0.000 0.509 416 S N -0.460 115.177 115.700 -0.105 0.000 2.843 416 S HA 0.289 4.759 4.470 0.000 0.000 0.249 416 S C 0.792 175.251 174.600 -0.235 0.000 1.047 416 S CA -0.086 58.037 58.200 -0.129 0.000 1.042 416 S CB 0.755 63.907 63.200 -0.080 0.000 0.936 416 S HN 0.320 nan 8.310 nan 0.000 0.531 417 A N 0.914 123.504 122.820 -0.383 0.000 2.206 417 A HA 0.395 4.716 4.320 0.000 0.000 0.211 417 A C 1.306 178.485 177.584 -0.675 0.000 1.158 417 A CA 0.386 52.010 52.037 -0.689 0.000 0.761 417 A CB -0.389 17.837 19.000 -1.289 0.000 0.801 417 A HN 0.493 nan 8.150 nan 0.000 0.473 418 G N -0.149 108.415 108.800 -0.393 0.000 2.378 418 G HA2 0.471 4.431 3.960 0.000 0.000 0.255 418 G HA3 0.471 4.431 3.960 0.000 0.000 0.255 418 G C -0.276 174.490 174.900 -0.223 0.000 1.270 418 G CA -0.325 44.634 45.100 -0.234 0.000 0.876 418 G HN 0.324 nan 8.290 nan 0.000 0.521 419 R N 0.769 121.143 120.500 -0.211 0.000 2.621 419 R HA 0.584 4.924 4.340 0.000 0.000 0.292 419 R C -0.638 175.685 176.300 0.038 0.000 0.969 419 R CA -0.579 55.431 56.100 -0.151 0.000 0.887 419 R CB 2.133 32.171 30.300 -0.436 0.000 1.180 419 R HN 0.464 nan 8.270 nan 0.000 0.450 420 I N 2.895 123.511 120.570 0.076 0.000 2.439 420 I HA 0.351 4.522 4.170 0.000 0.000 0.283 420 I C -0.934 175.253 176.117 0.117 0.000 1.023 420 I CA -0.869 60.498 61.300 0.113 0.000 1.100 420 I CB 1.969 40.010 38.000 0.069 0.000 1.238 420 I HN 0.187 nan 8.210 nan 0.000 0.445 421 V N 5.337 125.345 119.914 0.157 0.000 2.357 421 V HA 0.379 4.499 4.120 0.000 0.000 0.284 421 V C 0.282 176.382 176.094 0.010 0.000 1.018 421 V CA -0.554 61.775 62.300 0.049 0.000 0.841 421 V CB 1.496 33.310 31.823 -0.015 0.000 0.991 421 V HN 0.824 nan 8.190 nan 0.000 0.437 422 S N 4.538 120.194 115.700 -0.073 0.000 2.616 422 S HA 0.820 5.290 4.470 0.000 0.000 0.277 422 S C -0.885 173.582 174.600 -0.222 0.000 1.234 422 S CA -0.481 57.711 58.200 -0.013 0.000 1.028 422 S CB 1.309 64.517 63.200 0.014 0.000 0.988 422 S HN 0.314 nan 8.310 nan 0.000 0.522 423 F N 0.116 120.090 119.950 0.040 0.000 2.579 423 F HA 0.542 5.069 4.527 0.000 0.000 0.324 423 F C 0.149 175.961 175.800 0.021 0.000 1.058 423 F CA -0.825 57.197 58.000 0.036 0.000 0.944 423 F CB 1.855 40.840 39.000 -0.025 0.000 1.245 423 F HN 0.533 nan 8.300 nan 0.000 0.477 424 D N 0.407 120.939 120.400 0.219 0.000 2.256 424 D HA 0.491 5.131 4.640 0.000 0.000 0.246 424 D C 0.648 177.017 176.300 0.115 0.000 1.042 424 D CA -0.191 53.874 54.000 0.108 0.000 0.841 424 D CB 2.105 42.940 40.800 0.058 0.000 1.223 424 D HN 0.584 nan 8.370 nan 0.000 0.470 425 A N 2.908 125.777 122.820 0.082 0.000 2.042 425 A HA -0.129 4.191 4.320 0.000 0.000 0.222 425 A C 1.655 179.280 177.584 0.068 0.000 1.167 425 A CA 2.170 54.252 52.037 0.076 0.000 0.649 425 A CB -0.326 18.708 19.000 0.057 0.000 0.809 425 A HN 0.535 nan 8.150 nan 0.000 0.457 426 A N -2.547 120.307 122.820 0.056 0.000 2.308 426 A HA 0.463 4.783 4.320 0.000 0.000 0.217 426 A C 1.603 179.222 177.584 0.059 0.000 1.216 426 A CA 1.019 53.083 52.037 0.045 0.000 0.864 426 A CB -0.542 18.471 19.000 0.022 0.000 0.902 426 A HN 1.882 nan 8.150 nan 0.000 0.499 427 G N -1.596 107.261 108.800 0.095 0.000 2.159 427 G HA2 -0.005 3.955 3.960 0.000 0.000 0.227 427 G HA3 -0.005 3.955 3.960 0.000 0.000 0.227 427 G C 0.674 175.691 174.900 0.195 0.000 0.986 427 G CA 0.099 45.286 45.100 0.145 0.000 0.651 427 G HN 1.307 nan 8.290 nan 0.000 0.523 428 G N -0.151 108.707 108.800 0.096 0.000 2.572 428 G HA2 0.573 4.533 3.960 0.000 0.000 0.261 428 G HA3 0.573 4.533 3.960 0.000 0.000 0.261 428 G C 0.253 175.151 174.900 -0.003 0.000 1.197 428 G CA 0.031 45.106 45.100 -0.041 0.000 0.870 428 G HN 1.242 nan 8.290 nan 0.000 0.548 429 W N 0.266 121.422 121.300 -0.239 0.000 3.479 429 W HA 0.464 5.124 4.660 0.000 0.000 0.304 429 W C -1.337 174.983 176.519 -0.333 0.000 1.243 429 W CA -1.171 55.877 57.345 -0.495 0.000 1.202 429 W CB 0.774 29.749 29.460 -0.808 0.000 1.346 429 W HN 0.583 nan 8.180 nan 0.000 0.539 430 N N 3.000 121.658 118.700 -0.069 0.000 2.461 430 N HA 0.406 5.146 4.740 0.000 0.000 0.284 430 N C -0.891 174.663 175.510 0.074 0.000 1.049 430 N CA -0.716 52.310 53.050 -0.041 0.000 0.889 430 N CB 2.551 40.965 38.487 -0.120 0.000 1.365 430 N HN 0.359 nan 8.380 nan 0.000 0.499 431 I N 2.027 122.718 120.570 0.202 0.000 2.581 431 I HA -0.078 4.092 4.170 0.000 0.000 0.285 431 I C 1.722 177.869 176.117 0.051 0.000 1.129 431 I CA -0.027 61.361 61.300 0.147 0.000 1.397 431 I CB 0.518 38.640 38.000 0.204 0.000 1.399 431 I HN 0.501 nan 8.210 nan 0.000 0.537 432 E N 5.496 125.706 120.200 0.018 0.000 2.077 432 E HA -0.203 4.147 4.350 0.000 0.000 0.193 432 E C 0.719 177.288 176.600 -0.052 0.000 0.989 432 E CA 0.812 57.189 56.400 -0.039 0.000 0.800 432 E CB -0.125 29.540 29.700 -0.059 0.000 0.746 432 E HN 0.792 nan 8.360 nan 0.000 0.452 433 E N 0.477 120.662 120.200 -0.025 0.000 2.131 433 E HA -0.289 4.061 4.350 0.000 0.000 0.166 433 E C 0.177 176.754 176.600 -0.039 0.000 1.514 433 E CA 0.955 57.344 56.400 -0.019 0.000 0.646 433 E CB -1.360 28.336 29.700 -0.006 0.000 1.051 433 E HN 0.379 nan 8.360 nan 0.000 0.315 434 E N -0.718 119.440 120.200 -0.070 0.000 2.614 434 E HA 0.136 4.486 4.350 0.000 0.000 0.192 434 E C 1.087 177.624 176.600 -0.106 0.000 0.930 434 E CA 0.388 56.726 56.400 -0.104 0.000 1.346 434 E CB 0.259 29.806 29.700 -0.254 0.000 1.252 434 E HN 0.631 nan 8.360 nan 0.000 0.647 435 G N 0.998 109.767 108.800 -0.051 0.000 2.336 435 G HA2 -0.317 3.643 3.960 0.000 0.000 0.233 435 G HA3 -0.317 3.643 3.960 0.000 0.000 0.233 435 G C -0.222 174.619 174.900 -0.098 0.000 1.053 435 G CA 0.736 45.834 45.100 -0.003 0.000 0.625 435 G HN 0.289 nan 8.290 nan 0.000 0.511 436 Y N -0.518 119.573 120.300 -0.350 0.000 2.545 436 Y HA 0.913 5.464 4.550 0.000 0.000 0.348 436 Y C -0.457 175.377 175.900 -0.110 0.000 1.002 436 Y CA -1.623 56.331 58.100 -0.244 0.000 1.039 436 Y CB 1.578 39.829 38.460 -0.349 0.000 1.271 436 Y HN 0.418 nan 8.280 nan 0.000 0.467 437 Q N 1.552 121.374 119.800 0.038 0.000 2.578 437 Q HA 0.858 5.198 4.340 0.000 0.000 0.284 437 Q C -2.090 173.957 176.000 0.078 0.000 0.960 437 Q CA -0.301 55.505 55.803 0.004 0.000 0.809 437 Q CB 2.465 31.192 28.738 -0.018 0.000 1.462 437 Q HN 1.296 nan 8.270 nan 0.000 0.392 438 A N 0.945 123.806 122.820 0.068 0.000 2.587 438 A HA 0.885 5.206 4.320 0.000 0.000 0.293 438 A C -1.396 176.232 177.584 0.073 0.000 1.087 438 A CA -0.065 52.023 52.037 0.085 0.000 0.692 438 A CB 1.493 20.552 19.000 0.100 0.000 1.291 438 A HN 1.198 nan 8.150 nan 0.000 0.407 439 V N -1.323 118.642 119.914 0.084 0.000 2.841 439 V HA 1.021 5.141 4.120 0.000 0.000 0.310 439 V C 0.187 176.329 176.094 0.080 0.000 1.090 439 V CA 0.017 62.365 62.300 0.080 0.000 0.930 439 V CB 0.789 32.669 31.823 0.095 0.000 1.014 439 V HN 2.792 nan 8.190 nan 0.000 0.425 440 G N 2.501 111.344 108.800 0.071 0.000 2.371 440 G HA2 0.157 4.117 3.960 0.000 0.000 0.663 440 G HA3 0.157 4.117 3.960 0.000 0.000 0.663 440 G C 0.295 175.237 174.900 0.071 0.000 1.311 440 G CA -0.046 45.096 45.100 0.071 0.000 0.985 440 G HN 1.589 nan 8.290 nan 0.000 0.566 441 S N -0.712 115.032 115.700 0.073 0.000 2.420 441 S HA 0.026 4.496 4.470 0.000 0.000 0.237 441 S C 2.069 176.748 174.600 0.132 0.000 1.023 441 S CA 2.163 60.413 58.200 0.083 0.000 0.991 441 S CB -0.054 63.191 63.200 0.075 0.000 0.792 441 S HN 1.898 nan 8.310 nan 0.000 0.488 442 G N 0.941 109.832 108.800 0.152 0.000 3.192 442 G HA2 0.189 4.150 3.960 0.000 0.000 0.239 442 G HA3 0.189 4.150 3.960 0.000 0.000 0.239 442 G C 1.220 176.247 174.900 0.211 0.000 1.084 442 G CA 0.358 45.618 45.100 0.266 0.000 0.784 442 G HN 0.576 nan 8.290 nan 0.000 0.540 443 S N 0.474 116.241 115.700 0.112 0.000 2.419 443 S HA -0.059 4.411 4.470 0.000 0.000 0.235 443 S C 2.155 176.781 174.600 0.044 0.000 1.019 443 S CA 0.417 58.667 58.200 0.084 0.000 0.982 443 S CB -0.221 63.018 63.200 0.064 0.000 0.789 443 S HN 0.139 nan 8.310 nan 0.000 0.490 444 L N 0.367 121.562 121.223 -0.047 0.000 2.017 444 L HA -0.002 4.338 4.340 0.000 0.000 0.208 444 L C 2.241 179.003 176.870 -0.179 0.000 1.073 444 L CA 1.927 56.655 54.840 -0.186 0.000 0.745 444 L CB -1.235 40.584 42.059 -0.400 0.000 0.894 444 L HN 0.299 nan 8.230 nan 0.000 0.432 445 F N -0.053 119.920 119.950 0.038 0.000 2.146 445 F HA -0.106 4.421 4.527 0.000 0.000 0.298 445 F C 2.601 178.430 175.800 0.048 0.000 1.096 445 F CA 1.110 59.132 58.000 0.037 0.000 1.275 445 F CB -1.186 37.828 39.000 0.024 0.000 1.008 445 F HN 0.121 nan 8.300 nan 0.000 0.480 446 A N 0.573 123.537 122.820 0.241 0.000 1.841 446 A HA -0.231 4.089 4.320 0.000 0.000 0.216 446 A C 2.312 179.981 177.584 0.141 0.000 1.199 446 A CA 1.879 54.016 52.037 0.167 0.000 0.621 446 A CB -0.850 18.238 19.000 0.146 0.000 0.835 446 A HN 0.247 nan 8.150 nan 0.000 0.445 447 K N -0.562 119.925 120.400 0.145 0.000 2.107 447 K HA -0.203 4.117 4.320 0.000 0.000 0.211 447 K C 2.416 179.129 176.600 0.188 0.000 1.049 447 K CA 1.743 58.151 56.287 0.203 0.000 0.927 447 K CB -0.358 32.226 32.500 0.140 0.000 0.714 447 K HN 0.461 nan 8.250 nan 0.000 0.452 448 S N 0.207 115.980 115.700 0.120 0.000 2.395 448 S HA -0.094 4.376 4.470 0.000 0.000 0.225 448 S C 2.083 176.730 174.600 0.079 0.000 1.027 448 S CA 1.437 59.697 58.200 0.099 0.000 0.965 448 S CB -0.088 63.154 63.200 0.071 0.000 0.812 448 S HN 0.465 nan 8.310 nan 0.000 0.482 449 S N 1.387 117.139 115.700 0.088 0.000 2.345 449 S HA -0.060 4.410 4.470 0.000 0.000 0.219 449 S C 2.021 176.619 174.600 -0.002 0.000 1.031 449 S CA 1.305 59.543 58.200 0.063 0.000 0.984 449 S CB -0.629 62.628 63.200 0.095 0.000 0.874 449 S HN 0.609 nan 8.310 nan 0.000 0.451 450 M N 0.983 120.561 119.600 -0.035 0.000 2.530 450 M HA -0.052 4.428 4.480 0.000 0.000 0.261 450 M C 2.014 178.011 176.300 -0.504 0.000 1.067 450 M CA 1.355 56.542 55.300 -0.188 0.000 1.071 450 M CB -0.174 32.345 32.600 -0.134 0.000 1.405 450 M HN 0.457 nan 8.290 nan 0.000 0.478 451 K N 0.274 120.491 120.400 -0.306 0.000 2.007 451 K HA -0.149 4.171 4.320 0.000 0.000 0.206 451 K C 1.805 178.341 176.600 -0.106 0.000 1.047 451 K CA 1.107 57.249 56.287 -0.242 0.000 0.937 451 K CB 0.135 32.677 32.500 0.070 0.000 0.718 451 K HN 0.179 nan 8.250 nan 0.000 0.438 452 K N 0.910 121.286 120.400 -0.039 0.000 2.025 452 K HA -0.058 4.262 4.320 0.000 0.000 0.207 452 K C 1.941 178.539 176.600 -0.002 0.000 1.049 452 K CA 1.109 57.397 56.287 0.000 0.000 0.933 452 K CB -0.299 32.211 32.500 0.016 0.000 0.714 452 K HN 0.244 nan 8.250 nan 0.000 0.438 453 L N 0.522 121.737 121.223 -0.014 0.000 2.675 453 L HA -0.035 4.306 4.340 0.000 0.000 0.239 453 L C 1.780 178.672 176.870 0.036 0.000 1.151 453 L CA 0.016 54.859 54.840 0.005 0.000 0.905 453 L CB -0.359 41.705 42.059 0.009 0.000 1.057 453 L HN 0.051 nan 8.230 nan 0.000 0.435 454 Y N 0.885 121.097 120.300 -0.147 0.000 2.337 454 Y HA -0.210 4.340 4.550 0.000 0.000 0.293 454 Y C 2.793 178.668 175.900 -0.043 0.000 1.123 454 Y CA 0.830 58.848 58.100 -0.136 0.000 1.201 454 Y CB -0.212 38.100 38.460 -0.247 0.000 1.011 454 Y HN 0.316 nan 8.280 nan 0.000 0.545 455 S N -0.202 115.431 115.700 -0.112 0.000 2.387 455 S HA -0.327 4.143 4.470 0.000 0.000 0.230 455 S C 1.738 176.243 174.600 -0.158 0.000 1.035 455 S CA 1.678 59.787 58.200 -0.151 0.000 1.014 455 S CB -0.829 62.336 63.200 -0.058 0.000 0.836 455 S HN 0.665 nan 8.310 nan 0.000 0.466 456 Q N 0.712 120.449 119.800 -0.104 0.000 2.515 456 Q HA 0.081 4.421 4.340 0.000 0.000 0.215 456 Q C -0.145 175.797 176.000 -0.096 0.000 0.983 456 Q CA 0.464 56.220 55.803 -0.078 0.000 0.905 456 Q CB -0.367 28.346 28.738 -0.042 0.000 0.961 456 Q HN 0.439 nan 8.270 nan 0.000 0.503 457 V N 1.132 120.945 119.914 -0.168 0.000 2.427 457 V HA 0.007 4.127 4.120 0.000 0.000 0.268 457 V C 0.727 176.758 176.094 -0.105 0.000 1.046 457 V CA 0.581 62.803 62.300 -0.129 0.000 0.970 457 V CB 1.227 32.973 31.823 -0.128 0.000 1.001 457 V HN 0.242 nan 8.190 nan 0.000 0.476 458 T N 2.333 116.853 114.554 -0.056 0.000 3.028 458 T HA 0.183 4.533 4.350 0.000 0.000 0.250 458 T C 0.234 174.938 174.700 0.006 0.000 0.979 458 T CA 0.175 62.257 62.100 -0.029 0.000 1.004 458 T CB 0.339 69.183 68.868 -0.039 0.000 1.120 458 T HN 0.866 nan 8.240 nan 0.000 0.482 459 D N -0.633 119.729 120.400 -0.063 0.000 2.768 459 D HA 0.296 4.936 4.640 0.000 0.000 0.327 459 D C 1.136 177.095 176.300 -0.567 0.000 1.302 459 D CA -0.280 53.638 54.000 -0.136 0.000 0.897 459 D CB 0.955 41.706 40.800 -0.082 0.000 1.420 459 D HN 0.047 nan 8.370 nan 0.000 0.494 460 G N 0.466 108.737 108.800 -0.882 0.000 2.721 460 G HA2 -0.383 3.577 3.960 0.000 0.000 0.218 460 G HA3 -0.383 3.577 3.960 0.000 0.000 0.218 460 G C 1.024 175.621 174.900 -0.504 0.000 1.265 460 G CA 1.981 46.436 45.100 -1.075 0.000 0.796 460 G HN 0.687 nan 8.290 nan 0.000 0.620 461 D N -0.600 119.638 120.400 -0.271 0.000 2.190 461 D HA -0.129 4.511 4.640 0.000 0.000 0.200 461 D C 2.610 178.824 176.300 -0.143 0.000 0.992 461 D CA 1.561 55.464 54.000 -0.162 0.000 0.854 461 D CB -0.175 40.561 40.800 -0.107 0.000 0.936 461 D HN 0.262 nan 8.370 nan 0.000 0.462 462 S N -1.171 114.432 115.700 -0.162 0.000 2.343 462 S HA -0.108 4.362 4.470 0.000 0.000 0.219 462 S C 2.188 176.736 174.600 -0.086 0.000 1.033 462 S CA 1.802 59.936 58.200 -0.110 0.000 1.014 462 S CB -0.871 62.268 63.200 -0.101 0.000 0.915 462 S HN 0.398 nan 8.310 nan 0.000 0.435 463 G N 1.670 110.398 108.800 -0.120 0.000 2.459 463 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 463 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 463 G C 1.487 176.395 174.900 0.013 0.000 1.183 463 G CA 1.005 46.102 45.100 -0.005 0.000 0.776 463 G HN 0.527 nan 8.290 nan 0.000 0.552 464 L N 1.176 122.374 121.223 -0.042 0.000 2.137 464 L HA -0.187 4.153 4.340 0.000 0.000 0.213 464 L C 3.160 180.033 176.870 0.005 0.000 1.085 464 L CA 2.286 57.123 54.840 -0.005 0.000 0.760 464 L CB -0.206 41.833 42.059 -0.033 0.000 0.893 464 L HN 0.468 nan 8.230 nan 0.000 0.434 465 R N -1.389 119.102 120.500 -0.014 0.000 2.075 465 R HA -0.118 4.222 4.340 0.000 0.000 0.232 465 R C 1.853 178.162 176.300 0.016 0.000 1.126 465 R CA 1.792 57.886 56.100 -0.009 0.000 0.963 465 R CB -1.091 29.192 30.300 -0.027 0.000 0.858 465 R HN 0.229 nan 8.270 nan 0.000 0.435 466 V N 1.867 121.799 119.914 0.030 0.000 2.358 466 V HA -0.200 3.920 4.120 0.000 0.000 0.246 466 V C 2.812 178.946 176.094 0.067 0.000 1.047 466 V CA 1.798 64.128 62.300 0.050 0.000 1.035 466 V CB -0.890 30.980 31.823 0.078 0.000 0.658 466 V HN 0.585 nan 8.190 nan 0.000 0.452 467 A N 0.451 123.318 122.820 0.079 0.000 1.852 467 A HA -0.249 4.071 4.320 0.000 0.000 0.217 467 A C 2.383 180.021 177.584 0.091 0.000 1.215 467 A CA 2.727 54.818 52.037 0.090 0.000 0.641 467 A CB -1.139 17.916 19.000 0.093 0.000 0.838 467 A HN 0.327 nan 8.150 nan 0.000 0.450 468 V N 0.119 120.081 119.914 0.081 0.000 2.380 468 V HA -0.318 3.803 4.120 0.000 0.000 0.251 468 V C 2.524 178.693 176.094 0.125 0.000 1.063 468 V CA 2.587 64.945 62.300 0.098 0.000 1.055 468 V CB -0.877 30.989 31.823 0.072 0.000 0.657 468 V HN 0.780 nan 8.190 nan 0.000 0.455 469 E N -0.062 120.194 120.200 0.093 0.000 2.072 469 E HA -0.149 4.201 4.350 0.000 0.000 0.190 469 E C 2.272 178.964 176.600 0.153 0.000 0.982 469 E CA 1.075 57.539 56.400 0.106 0.000 0.803 469 E CB -0.225 29.505 29.700 0.049 0.000 0.755 469 E HN 0.572 nan 8.360 nan 0.000 0.453 470 A N 1.126 124.017 122.820 0.118 0.000 1.858 470 A HA -0.174 4.146 4.320 0.000 0.000 0.216 470 A C 2.190 179.854 177.584 0.133 0.000 1.190 470 A CA 1.289 53.397 52.037 0.119 0.000 0.617 470 A CB -0.842 18.216 19.000 0.097 0.000 0.827 470 A HN 0.311 nan 8.150 nan 0.000 0.443 471 L N -2.144 119.157 121.223 0.130 0.000 2.081 471 L HA -0.251 4.089 4.340 0.000 0.000 0.212 471 L C 2.589 179.525 176.870 0.110 0.000 1.080 471 L CA 1.966 56.875 54.840 0.115 0.000 0.754 471 L CB -0.665 41.463 42.059 0.114 0.000 0.893 471 L HN 0.610 nan 8.230 nan 0.000 0.433 472 Y N 0.781 121.106 120.300 0.042 0.000 2.200 472 Y HA -0.274 4.276 4.550 0.000 0.000 0.290 472 Y C 2.415 178.319 175.900 0.008 0.000 1.137 472 Y CA 1.698 59.813 58.100 0.026 0.000 1.163 472 Y CB -0.094 38.385 38.460 0.031 0.000 0.988 472 Y HN 0.186 nan 8.280 nan 0.000 0.518 473 D N -0.081 120.411 120.400 0.153 0.000 2.178 473 D HA -0.163 4.477 4.640 0.000 0.000 0.201 473 D C 2.171 178.449 176.300 -0.038 0.000 0.980 473 D CA 1.204 55.245 54.000 0.069 0.000 0.842 473 D CB -0.217 40.661 40.800 0.129 0.000 0.948 473 D HN 0.508 nan 8.370 nan 0.000 0.472 474 A N 1.282 124.107 122.820 0.008 0.000 1.855 474 A HA -0.036 4.285 4.320 0.000 0.000 0.215 474 A C 2.323 179.826 177.584 -0.136 0.000 1.191 474 A CA 2.029 54.076 52.037 0.016 0.000 0.613 474 A CB -0.730 18.321 19.000 0.085 0.000 0.829 474 A HN 0.220 nan 8.150 nan 0.000 0.442 475 A N -0.697 122.030 122.820 -0.156 0.000 2.125 475 A HA -0.126 4.194 4.320 0.000 0.000 0.219 475 A C 1.627 179.037 177.584 -0.289 0.000 1.156 475 A CA 1.899 53.814 52.037 -0.204 0.000 0.671 475 A CB -0.635 18.239 19.000 -0.210 0.000 0.794 475 A HN 0.511 nan 8.150 nan 0.000 0.459 476 D N -0.950 119.241 120.400 -0.348 0.000 2.312 476 D HA -0.038 4.602 4.640 0.000 0.000 0.211 476 D C 1.215 177.307 176.300 -0.346 0.000 0.964 476 D CA 1.110 54.907 54.000 -0.338 0.000 0.877 476 D CB 0.158 40.788 40.800 -0.284 0.000 0.924 476 D HN 0.473 nan 8.370 nan 0.000 0.515 477 D N -1.249 118.850 120.400 -0.503 0.000 2.403 477 D HA -0.026 4.614 4.640 0.000 0.000 0.280 477 D C -0.310 175.634 176.300 -0.593 0.000 1.091 477 D CA 0.018 53.551 54.000 -0.778 0.000 0.884 477 D CB 0.618 40.358 40.800 -1.767 0.000 1.427 477 D HN 0.058 nan 8.370 nan 0.000 0.504 478 D N 1.011 121.175 120.400 -0.394 0.000 2.428 478 D HA 0.037 4.677 4.640 0.000 0.000 0.221 478 D C 1.332 177.586 176.300 -0.077 0.000 1.123 478 D CA -0.133 53.814 54.000 -0.089 0.000 0.869 478 D CB 1.154 41.999 40.800 0.075 0.000 1.032 478 D HN -0.141 nan 8.370 nan 0.000 0.506 479 S N 2.715 118.380 115.700 -0.059 0.000 2.493 479 S HA -0.155 4.316 4.470 0.000 0.000 0.243 479 S C 1.501 176.083 174.600 -0.030 0.000 0.991 479 S CA 0.813 58.982 58.200 -0.052 0.000 0.957 479 S CB -0.124 63.054 63.200 -0.036 0.000 0.756 479 S HN 0.426 nan 8.310 nan 0.000 0.521 480 A N -0.257 122.558 122.820 -0.009 0.000 2.387 480 A HA 0.418 4.738 4.320 0.000 0.000 0.234 480 A C 1.830 179.417 177.584 0.004 0.000 1.253 480 A CA 0.381 52.420 52.037 0.003 0.000 0.894 480 A CB -0.286 18.726 19.000 0.020 0.000 0.963 480 A HN 0.496 nan 8.150 nan 0.000 0.508 481 T N -0.542 114.006 114.554 -0.009 0.000 3.004 481 T HA 0.405 4.755 4.350 0.000 0.000 0.243 481 T C 0.995 175.680 174.700 -0.025 0.000 1.020 481 T CA 1.106 63.203 62.100 -0.005 0.000 1.145 481 T CB -0.094 68.775 68.868 0.001 0.000 0.876 481 T HN 1.475 nan 8.240 nan 0.000 0.449 482 G N 1.254 110.020 108.800 -0.056 0.000 3.429 482 G HA2 0.149 4.109 3.960 0.000 0.000 0.605 482 G HA3 0.149 4.109 3.960 0.000 0.000 0.605 482 G C 0.189 175.046 174.900 -0.071 0.000 0.973 482 G CA -0.401 44.660 45.100 -0.065 0.000 0.774 482 G HN 0.630 nan 8.290 nan 0.000 0.422 483 G N 2.526 111.261 108.800 -0.109 0.000 2.494 483 G HA2 0.795 4.755 3.960 0.000 0.000 0.270 483 G HA3 0.795 4.755 3.960 0.000 0.000 0.270 483 G C -2.043 172.825 174.900 -0.053 0.000 1.423 483 G CA -0.577 44.465 45.100 -0.095 0.000 1.055 483 G HN 0.700 nan 8.290 nan 0.000 0.536 484 P HA 0.233 nan 4.420 nan 0.000 0.281 484 P C -1.131 176.023 177.300 -0.244 0.000 1.252 484 P CA -0.341 62.679 63.100 -0.133 0.000 0.778 484 P CB 1.267 33.011 31.700 0.074 0.000 0.895 485 D N 2.887 123.036 120.400 -0.418 0.000 2.456 485 D HA 0.126 4.766 4.640 0.000 0.000 0.219 485 D C 1.032 177.106 176.300 -0.377 0.000 1.126 485 D CA -0.118 53.698 54.000 -0.306 0.000 0.890 485 D CB 0.262 40.922 40.800 -0.234 0.000 1.025 485 D HN 0.197 nan 8.370 nan 0.000 0.511 486 L N 2.556 123.651 121.223 -0.213 0.000 2.044 486 L HA -0.111 4.230 4.340 0.000 0.000 0.205 486 L C 2.427 179.264 176.870 -0.054 0.000 1.075 486 L CA 0.446 55.229 54.840 -0.095 0.000 0.747 486 L CB -0.416 41.655 42.059 0.020 0.000 0.903 486 L HN 0.261 nan 8.230 nan 0.000 0.435 487 V N 0.021 119.905 119.914 -0.050 0.000 2.439 487 V HA -0.321 3.799 4.120 0.000 0.000 0.253 487 V C 2.496 178.568 176.094 -0.036 0.000 1.074 487 V CA 1.994 64.275 62.300 -0.032 0.000 1.076 487 V CB -0.627 31.177 31.823 -0.032 0.000 0.664 487 V HN 0.435 nan 8.190 nan 0.000 0.461 488 R N -1.288 119.171 120.500 -0.069 0.000 2.373 488 R HA 0.272 4.612 4.340 0.000 0.000 0.221 488 R C 1.328 177.593 176.300 -0.059 0.000 0.893 488 R CA 0.660 56.724 56.100 -0.059 0.000 1.049 488 R CB 0.833 31.092 30.300 -0.069 0.000 1.119 488 R HN 0.528 nan 8.270 nan 0.000 0.535 489 G N 2.075 110.814 108.800 -0.101 0.000 2.272 489 G HA2 -0.207 3.753 3.960 0.000 0.000 0.280 489 G HA3 -0.207 3.753 3.960 0.000 0.000 0.280 489 G C -0.157 174.696 174.900 -0.078 0.000 1.067 489 G CA 0.168 45.254 45.100 -0.024 0.000 0.902 489 G HN 0.191 nan 8.290 nan 0.000 0.500 490 I N -0.540 119.811 120.570 -0.364 0.000 2.404 490 I HA 0.703 4.874 4.170 0.000 0.000 0.293 490 I C -0.106 175.689 176.117 -0.537 0.000 0.992 490 I CA -0.682 60.467 61.300 -0.251 0.000 1.149 490 I CB 1.267 39.175 38.000 -0.153 0.000 1.315 490 I HN -0.018 nan 8.210 nan 0.000 0.446 491 F N 4.994 124.951 119.950 0.013 0.000 2.588 491 F HA 0.533 5.061 4.527 0.000 0.000 0.314 491 F C -2.218 173.592 175.800 0.017 0.000 1.069 491 F CA -2.266 55.746 58.000 0.020 0.000 0.931 491 F CB 1.542 40.553 39.000 0.019 0.000 1.260 491 F HN 0.234 nan 8.300 nan 0.000 0.465 492 P HA 0.086 nan 4.420 nan 0.000 0.267 492 P C -0.316 177.049 177.300 0.108 0.000 1.200 492 P CA -0.160 63.015 63.100 0.125 0.000 0.772 492 P CB 0.303 32.077 31.700 0.123 0.000 0.855 493 T N -0.616 113.974 114.554 0.061 0.000 2.899 493 T HA 0.733 5.084 4.350 0.000 0.000 0.284 493 T C -0.225 174.497 174.700 0.036 0.000 1.004 493 T CA -0.594 61.528 62.100 0.035 0.000 1.043 493 T CB 1.111 69.974 68.868 -0.009 0.000 1.013 493 T HN 0.533 nan 8.240 nan 0.000 0.518 494 A N 0.996 123.834 122.820 0.030 0.000 2.593 494 A HA 0.788 5.108 4.320 0.000 0.000 0.290 494 A C -1.245 176.361 177.584 0.038 0.000 1.126 494 A CA -0.833 51.229 52.037 0.042 0.000 0.695 494 A CB 1.745 20.776 19.000 0.051 0.000 1.290 494 A HN 0.967 nan 8.150 nan 0.000 0.414 495 V N 0.838 120.788 119.914 0.059 0.000 2.888 495 V HA 0.531 4.651 4.120 0.000 0.000 0.309 495 V C -0.950 175.200 176.094 0.094 0.000 1.114 495 V CA -0.230 62.109 62.300 0.064 0.000 0.940 495 V CB 1.884 33.748 31.823 0.068 0.000 1.021 495 V HN 0.755 nan 8.190 nan 0.000 0.426 496 I N 4.833 125.458 120.570 0.092 0.000 2.569 496 I HA 0.594 4.764 4.170 0.000 0.000 0.296 496 I C -1.025 175.162 176.117 0.117 0.000 1.028 496 I CA -0.641 60.742 61.300 0.139 0.000 1.082 496 I CB 2.158 40.242 38.000 0.141 0.000 1.264 496 I HN 0.435 nan 8.210 nan 0.000 0.429 497 I N 4.553 125.211 120.570 0.146 0.000 2.499 497 I HA 0.434 4.604 4.170 0.000 0.000 0.288 497 I C -1.290 174.854 176.117 0.045 0.000 1.048 497 I CA -0.532 60.828 61.300 0.100 0.000 1.062 497 I CB 1.755 39.852 38.000 0.163 0.000 1.238 497 I HN 0.548 nan 8.210 nan 0.000 0.426 498 D N 4.304 124.619 120.400 -0.142 0.000 2.781 498 D HA 0.506 5.146 4.640 0.000 0.000 0.295 498 D C 0.888 176.588 176.300 -0.999 0.000 1.143 498 D CA -0.567 53.163 54.000 -0.450 0.000 1.076 498 D CB 0.850 41.576 40.800 -0.123 0.000 1.444 498 D HN 0.376 nan 8.370 nan 0.000 0.567 499 A N -0.483 121.717 122.820 -1.034 0.000 2.042 499 A HA -0.209 4.111 4.320 0.000 0.000 0.222 499 A C 1.387 178.869 177.584 -0.170 0.000 1.167 499 A CA 1.994 53.633 52.037 -0.663 0.000 0.649 499 A CB -0.849 18.049 19.000 -0.171 0.000 0.809 499 A HN 0.531 nan 8.150 nan 0.000 0.457 500 D N -1.483 118.833 120.400 -0.141 0.000 2.289 500 D HA 0.342 4.982 4.640 0.000 0.000 0.207 500 D C 1.191 177.441 176.300 -0.084 0.000 0.966 500 D CA 1.453 55.423 54.000 -0.051 0.000 0.868 500 D CB 0.370 41.139 40.800 -0.051 0.000 0.943 500 D HN 0.626 nan 8.370 nan 0.000 0.514 501 G N -0.410 108.311 108.800 -0.133 0.000 2.315 501 G HA2 0.334 4.294 3.960 0.000 0.000 0.296 501 G HA3 0.334 4.294 3.960 0.000 0.000 0.296 501 G C -1.506 173.292 174.900 -0.169 0.000 1.289 501 G CA -0.300 44.602 45.100 -0.330 0.000 0.996 501 G HN 0.299 nan 8.290 nan 0.000 0.487 502 A N -0.940 121.777 122.820 -0.171 0.000 2.304 502 A HA 0.869 5.189 4.320 0.000 0.000 0.323 502 A C -0.412 177.146 177.584 -0.042 0.000 1.195 502 A CA -0.453 51.552 52.037 -0.054 0.000 0.826 502 A CB 1.729 20.717 19.000 -0.019 0.000 1.184 502 A HN 1.805 nan 8.150 nan 0.000 0.496 503 V N 2.339 122.249 119.914 -0.007 0.000 2.841 503 V HA 0.265 4.385 4.120 0.000 0.000 0.310 503 V C -0.825 175.275 176.094 0.010 0.000 1.090 503 V CA -0.932 61.364 62.300 -0.006 0.000 0.930 503 V CB 2.244 34.060 31.823 -0.012 0.000 1.014 503 V HN 0.942 nan 8.190 nan 0.000 0.425 504 D N 2.543 122.946 120.400 0.004 0.000 2.401 504 D HA 0.140 4.780 4.640 0.000 0.000 0.254 504 D C -0.093 176.209 176.300 0.004 0.000 1.192 504 D CA 0.235 54.239 54.000 0.006 0.000 0.885 504 D CB 1.724 42.523 40.800 -0.001 0.000 1.147 504 D HN 0.236 nan 8.370 nan 0.000 0.478 505 V N 5.908 125.827 119.914 0.008 0.000 2.485 505 V HA 0.056 4.177 4.120 0.000 0.000 0.287 505 V C -1.772 174.317 176.094 -0.009 0.000 1.022 505 V CA -1.141 61.159 62.300 0.001 0.000 1.067 505 V CB 0.379 32.205 31.823 0.006 0.000 0.967 505 V HN 0.387 nan 8.190 nan 0.000 0.479 506 P HA 0.094 nan 4.420 nan 0.000 0.268 506 P C 0.868 178.144 177.300 -0.040 0.000 1.205 506 P CA -0.273 62.812 63.100 -0.024 0.000 0.771 506 P CB 0.508 32.191 31.700 -0.029 0.000 0.858 507 E N 0.702 120.880 120.200 -0.036 0.000 2.204 507 E HA -0.169 4.181 4.350 0.000 0.000 0.195 507 E C 1.153 177.654 176.600 -0.165 0.000 0.990 507 E CA 1.258 57.620 56.400 -0.063 0.000 0.821 507 E CB -0.648 29.052 29.700 0.001 0.000 0.750 507 E HN 0.296 nan 8.360 nan 0.000 0.477 508 S N 1.623 117.247 115.700 -0.126 0.000 2.377 508 S HA -0.304 4.167 4.470 0.000 0.000 0.224 508 S C 2.011 176.509 174.600 -0.169 0.000 1.042 508 S CA 1.698 59.811 58.200 -0.146 0.000 1.086 508 S CB -0.505 62.642 63.200 -0.087 0.000 0.995 508 S HN 0.287 nan 8.310 nan 0.000 0.428 509 R N 0.856 121.284 120.500 -0.121 0.000 2.120 509 R HA 0.011 4.351 4.340 0.000 0.000 0.234 509 R C 2.179 178.400 176.300 -0.131 0.000 1.123 509 R CA 1.266 57.302 56.100 -0.107 0.000 0.975 509 R CB -0.387 29.869 30.300 -0.073 0.000 0.866 509 R HN 0.499 nan 8.270 nan 0.000 0.446 510 I N -0.210 120.270 120.570 -0.151 0.000 2.193 510 I HA -0.157 4.013 4.170 0.000 0.000 0.240 510 I C 2.513 178.443 176.117 -0.312 0.000 1.084 510 I CA 1.067 62.278 61.300 -0.149 0.000 1.365 510 I CB -0.510 37.449 38.000 -0.068 0.000 1.064 510 I HN 0.203 nan 8.210 nan 0.000 0.410 511 A N 0.490 122.916 122.820 -0.656 0.000 1.917 511 A HA -0.284 4.036 4.320 0.000 0.000 0.219 511 A C 2.296 179.552 177.584 -0.546 0.000 1.182 511 A CA 2.069 53.329 52.037 -1.296 0.000 0.633 511 A CB -0.738 17.417 19.000 -1.408 0.000 0.819 511 A HN 0.484 nan 8.150 nan 0.000 0.448 512 E N -0.509 119.494 120.200 -0.327 0.000 2.012 512 E HA -0.193 4.157 4.350 0.000 0.000 0.197 512 E C 2.002 178.526 176.600 -0.126 0.000 1.007 512 E CA 1.262 57.557 56.400 -0.175 0.000 0.816 512 E CB -0.285 29.334 29.700 -0.135 0.000 0.762 512 E HN 0.565 nan 8.360 nan 0.000 0.451 513 L N 0.396 121.549 121.223 -0.116 0.000 2.089 513 L HA -0.304 4.036 4.340 0.000 0.000 0.213 513 L C 2.476 179.310 176.870 -0.060 0.000 1.079 513 L CA 1.390 56.184 54.840 -0.077 0.000 0.758 513 L CB -0.346 41.676 42.059 -0.061 0.000 0.891 513 L HN 0.256 nan 8.230 nan 0.000 0.433 514 A N -0.324 122.471 122.820 -0.042 0.000 1.858 514 A HA -0.224 4.096 4.320 0.000 0.000 0.216 514 A C 2.307 179.891 177.584 0.001 0.000 1.190 514 A CA 1.613 53.675 52.037 0.042 0.000 0.617 514 A CB -0.506 18.650 19.000 0.260 0.000 0.827 514 A HN 0.361 nan 8.150 nan 0.000 0.443 515 R N -0.533 119.974 120.500 0.013 0.000 2.120 515 R HA -0.085 4.255 4.340 0.000 0.000 0.234 515 R C 2.456 178.731 176.300 -0.043 0.000 1.123 515 R CA 1.050 57.154 56.100 0.007 0.000 0.975 515 R CB -0.533 29.776 30.300 0.015 0.000 0.866 515 R HN 0.542 nan 8.270 nan 0.000 0.446 516 A N 2.004 124.788 122.820 -0.059 0.000 1.851 516 A HA -0.181 4.139 4.320 0.000 0.000 0.216 516 A C 2.124 179.647 177.584 -0.101 0.000 1.195 516 A CA 1.414 53.410 52.037 -0.069 0.000 0.622 516 A CB -0.454 18.507 19.000 -0.065 0.000 0.831 516 A HN 0.098 nan 8.150 nan 0.000 0.444 517 I N -0.046 120.436 120.570 -0.147 0.000 2.163 517 I HA -0.259 3.911 4.170 0.000 0.000 0.243 517 I C 2.482 178.408 176.117 -0.319 0.000 1.085 517 I CA 1.495 62.645 61.300 -0.249 0.000 1.347 517 I CB -1.514 36.260 38.000 -0.376 0.000 1.044 517 I HN 0.306 nan 8.210 nan 0.000 0.408 518 I N 0.990 121.380 120.570 -0.300 0.000 2.163 518 I HA -0.293 3.877 4.170 0.000 0.000 0.243 518 I C 2.605 178.664 176.117 -0.098 0.000 1.085 518 I CA 1.567 62.743 61.300 -0.207 0.000 1.347 518 I CB -0.398 37.563 38.000 -0.066 0.000 1.044 518 I HN 0.247 nan 8.210 nan 0.000 0.408 519 E N 0.568 120.726 120.200 -0.071 0.000 2.031 519 E HA -0.205 4.146 4.350 0.000 0.000 0.193 519 E C 2.323 178.896 176.600 -0.044 0.000 0.994 519 E CA 1.881 58.257 56.400 -0.041 0.000 0.800 519 E CB -0.150 29.531 29.700 -0.032 0.000 0.752 519 E HN 0.553 nan 8.360 nan 0.000 0.447 520 S N 0.881 116.544 115.700 -0.061 0.000 2.368 520 S HA -0.167 4.303 4.470 0.000 0.000 0.225 520 S C 1.973 176.547 174.600 -0.043 0.000 1.030 520 S CA 0.933 59.104 58.200 -0.050 0.000 0.999 520 S CB -0.229 62.937 63.200 -0.056 0.000 0.844 520 S HN 0.110 nan 8.310 nan 0.000 0.459 521 R N 1.001 121.463 120.500 -0.062 0.000 2.148 521 R HA 0.212 4.552 4.340 0.000 0.000 0.223 521 R C 1.576 177.874 176.300 -0.004 0.000 1.088 521 R CA 0.538 56.620 56.100 -0.030 0.000 0.985 521 R CB -0.231 30.047 30.300 -0.037 0.000 0.880 521 R HN 0.401 nan 8.270 nan 0.000 0.451 522 S N 0.000 115.693 115.700 -0.011 0.000 2.498 522 S HA 0.000 4.470 4.470 0.000 0.000 0.327 522 S CA 0.000 58.203 58.200 0.004 0.000 1.107 522 S CB 0.000 63.201 63.200 0.001 0.000 0.593 522 S HN 0.000 nan 8.310 nan 0.000 0.517