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 1g3n_1_A DATA FIRST_RESID 9 DATA SEQUENCE ADQQYECVAE IGEGAYGKVF KARDLKNGGR FVALKRVRVQ TGEEGMPLST DATA SEQUENCE IREVAVLRHL ETFEHPNVVR LFDVCTVSRT DRETKLTLVF EHVDQDLTTY DATA SEQUENCE LDKVPEPGVP TETIKDMMFQ LLRGLDFLHS HRVVHRDLKP QNILVTSSGQ DATA SEQUENCE IKLADFGLAR IYSFQMALTS VVVTLWYRAP EVLLQSSYAT PVDLWSVGCI DATA SEQUENCE FAEMFRRKPL FRGSSDVDQL GKILDVIGLP GEEDWPRDVA LPRQAFHSKS DATA SEQUENCE AQPIEKFVTD IDELGKDLLL KCLTFNPAKR ISAYSALSHP YFQ 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.626 177.584 0.070 0.000 1.274 9 A CA 0.000 52.095 52.037 0.097 0.000 0.836 9 A CB 0.000 19.155 19.000 0.258 0.000 0.831 10 D N -0.882 119.589 120.400 0.120 0.000 2.800 10 D HA -0.087 4.553 4.640 0.001 0.000 0.232 10 D C 0.313 176.623 176.300 0.015 0.000 1.137 10 D CA 1.429 55.469 54.000 0.067 0.000 0.718 10 D CB -0.415 40.410 40.800 0.042 0.000 1.084 10 D HN 0.532 nan 8.370 nan 0.000 0.432 11 Q N -1.095 118.695 119.800 -0.017 0.000 1.428 11 Q HA -0.004 4.337 4.340 0.001 0.000 0.141 11 Q C 0.975 176.914 176.000 -0.102 0.000 0.707 11 Q CA 0.529 56.305 55.803 -0.045 0.000 0.663 11 Q CB -0.060 28.655 28.738 -0.039 0.000 1.145 11 Q HN 0.523 nan 8.270 nan 0.000 0.340 12 Q N -0.976 118.711 119.800 -0.188 0.000 2.423 12 Q HA 0.141 4.482 4.340 0.001 0.000 0.231 12 Q C -0.590 175.115 176.000 -0.490 0.000 0.894 12 Q CA 0.166 55.736 55.803 -0.388 0.000 0.938 12 Q CB 0.715 29.095 28.738 -0.598 0.000 1.079 12 Q HN 0.069 nan 8.270 nan 0.000 0.552 13 Y N 1.341 121.644 120.300 0.005 0.000 2.331 13 Y HA 0.389 4.940 4.550 0.001 0.000 0.338 13 Y C -0.790 175.111 175.900 0.001 0.000 0.976 13 Y CA -0.970 57.142 58.100 0.020 0.000 1.137 13 Y CB 1.549 40.029 38.460 0.033 0.000 1.172 13 Y HN 0.025 nan 8.280 nan 0.000 0.478 14 E N 3.104 123.393 120.200 0.149 0.000 2.141 14 E HA 0.400 4.751 4.350 0.001 0.000 0.259 14 E C -1.040 175.607 176.600 0.079 0.000 0.883 14 E CA -0.558 55.888 56.400 0.076 0.000 0.744 14 E CB 0.599 30.330 29.700 0.051 0.000 1.150 14 E HN 0.743 nan 8.360 nan 0.000 0.420 15 C N 3.235 122.537 119.300 0.002 0.000 2.679 15 C HA 0.071 4.532 4.460 0.001 0.000 0.417 15 C C 1.749 176.759 174.990 0.034 0.000 1.302 15 C CA -0.286 58.715 59.018 -0.028 0.000 1.973 15 C CB -0.006 27.599 27.740 -0.226 0.000 2.715 15 C HN 0.763 nan 8.230 nan 0.000 0.628 16 V N -0.420 119.536 119.914 0.070 0.000 3.368 16 V HA 0.639 4.759 4.120 0.001 0.000 0.255 16 V C 0.355 176.485 176.094 0.060 0.000 1.466 16 V CA 0.691 63.037 62.300 0.077 0.000 1.095 16 V CB -0.651 31.244 31.823 0.120 0.000 0.899 16 V HN 1.225 nan 8.190 nan 0.000 0.440 17 A N 0.408 123.278 122.820 0.083 0.000 2.577 17 A HA 0.670 4.991 4.320 0.001 0.000 0.297 17 A C -1.045 176.652 177.584 0.188 0.000 1.060 17 A CA -0.202 51.887 52.037 0.087 0.000 0.697 17 A CB 1.420 20.414 19.000 -0.011 0.000 1.281 17 A HN 0.428 nan 8.150 nan 0.000 0.402 18 E N 1.578 121.873 120.200 0.158 0.000 2.200 18 E HA 0.473 4.823 4.350 0.001 0.000 0.283 18 E C -0.272 176.255 176.600 -0.121 0.000 1.015 18 E CA -0.606 55.795 56.400 0.002 0.000 0.819 18 E CB 0.603 30.283 29.700 -0.033 0.000 1.081 18 E HN 0.446 nan 8.360 nan 0.000 0.397 19 I N 3.505 123.949 120.570 -0.210 0.000 2.703 19 I HA 0.283 4.454 4.170 0.001 0.000 0.259 19 I C 1.075 177.075 176.117 -0.194 0.000 1.151 19 I CA 1.228 62.416 61.300 -0.187 0.000 1.470 19 I CB 0.135 38.011 38.000 -0.205 0.000 1.112 19 I HN 0.737 nan 8.210 nan 0.000 0.437 20 G N 0.029 108.685 108.800 -0.241 0.000 2.333 20 G HA2 0.430 4.391 3.960 0.001 0.000 0.288 20 G HA3 0.430 4.391 3.960 0.001 0.000 0.288 20 G C -1.584 173.192 174.900 -0.206 0.000 1.286 20 G CA -0.334 44.651 45.100 -0.192 0.000 0.865 20 G HN 0.201 nan 8.290 nan 0.000 0.506 21 E N -1.300 118.815 120.200 -0.142 0.000 2.363 21 E HA 0.708 5.058 4.350 0.001 0.000 0.281 21 E C -0.092 176.454 176.600 -0.089 0.000 0.953 21 E CA -0.463 55.866 56.400 -0.117 0.000 0.778 21 E CB 1.737 31.371 29.700 -0.110 0.000 1.220 21 E HN 1.704 nan 8.360 nan 0.000 0.431 22 G N 0.729 109.480 108.800 -0.082 0.000 2.726 22 G HA2 0.480 4.441 3.960 0.001 0.000 0.198 22 G HA3 0.480 4.441 3.960 0.001 0.000 0.198 22 G C 0.311 175.120 174.900 -0.152 0.000 1.195 22 G CA -0.162 44.874 45.100 -0.108 0.000 0.951 22 G HN 0.672 nan 8.290 nan 0.000 0.532 23 A N -1.112 121.542 122.820 -0.277 0.000 2.131 23 A HA 0.123 4.443 4.320 0.001 0.000 0.220 23 A C 1.163 178.446 177.584 -0.502 0.000 1.158 23 A CA 1.450 53.227 52.037 -0.432 0.000 0.665 23 A CB -0.615 18.010 19.000 -0.625 0.000 0.795 23 A HN 0.562 nan 8.150 nan 0.000 0.460 24 Y N -0.874 119.428 120.300 0.004 0.000 2.720 24 Y HA 0.433 4.983 4.550 0.001 0.000 0.268 24 Y C 1.375 177.290 175.900 0.025 0.000 1.142 24 Y CA -0.114 57.995 58.100 0.015 0.000 1.193 24 Y CB 0.218 38.688 38.460 0.016 0.000 1.176 24 Y HN 0.509 nan 8.280 nan 0.000 0.542 25 G N 1.044 109.898 108.800 0.090 0.000 2.587 25 G HA2 -0.206 3.754 3.960 0.001 0.000 0.212 25 G HA3 -0.206 3.754 3.960 0.001 0.000 0.212 25 G C -0.853 174.057 174.900 0.016 0.000 1.327 25 G CA -1.066 44.075 45.100 0.069 0.000 0.898 25 G HN 0.154 nan 8.290 nan 0.000 0.551 26 K N -0.556 119.833 120.400 -0.018 0.000 2.144 26 K HA 0.571 4.892 4.320 0.001 0.000 0.270 26 K C -0.180 176.253 176.600 -0.277 0.000 1.005 26 K CA -0.580 55.579 56.287 -0.214 0.000 0.932 26 K CB 1.947 34.239 32.500 -0.346 0.000 1.021 26 K HN 0.431 nan 8.250 nan 0.000 0.462 27 V N 4.426 124.103 119.914 -0.396 0.000 2.370 27 V HA 0.405 4.526 4.120 0.001 0.000 0.283 27 V C -0.687 175.144 176.094 -0.437 0.000 1.023 27 V CA -0.664 61.497 62.300 -0.233 0.000 0.857 27 V CB 0.189 31.965 31.823 -0.077 0.000 0.985 27 V HN 0.541 nan 8.190 nan 0.000 0.443 28 F N 2.385 122.349 119.950 0.024 0.000 2.618 28 F HA 0.634 5.161 4.527 0.001 0.000 0.332 28 F C 0.182 175.944 175.800 -0.064 0.000 1.061 28 F CA -1.028 56.961 58.000 -0.018 0.000 0.974 28 F CB 1.778 40.781 39.000 0.006 0.000 1.310 28 F HN 0.242 nan 8.300 nan 0.000 0.491 29 K N 1.116 121.587 120.400 0.118 0.000 2.274 29 K HA 0.845 5.166 4.320 0.001 0.000 0.262 29 K C -1.391 175.232 176.600 0.038 0.000 0.961 29 K CA -0.410 55.814 56.287 -0.105 0.000 0.833 29 K CB 1.400 33.704 32.500 -0.327 0.000 1.102 29 K HN 0.814 nan 8.250 nan 0.000 0.436 30 A N 3.858 126.747 122.820 0.115 0.000 2.532 30 A HA 0.635 4.956 4.320 0.001 0.000 0.290 30 A C -1.253 176.544 177.584 0.355 0.000 1.143 30 A CA -1.002 51.162 52.037 0.211 0.000 0.728 30 A CB 1.262 20.370 19.000 0.180 0.000 1.317 30 A HN 0.782 nan 8.150 nan 0.000 0.414 31 R N 0.841 121.521 120.500 0.299 0.000 2.474 31 R HA 0.391 4.731 4.340 0.001 0.000 0.295 31 R C -1.451 174.988 176.300 0.232 0.000 0.980 31 R CA -0.748 55.496 56.100 0.240 0.000 0.934 31 R CB 1.345 31.713 30.300 0.114 0.000 1.101 31 R HN 0.669 nan 8.270 nan 0.000 0.469 32 D N 3.649 124.173 120.400 0.206 0.000 2.441 32 D HA 0.077 4.717 4.640 0.001 0.000 0.221 32 D C 0.917 177.209 176.300 -0.013 0.000 1.156 32 D CA -0.196 53.909 54.000 0.176 0.000 0.896 32 D CB 0.660 41.584 40.800 0.207 0.000 1.028 32 D HN 0.480 nan 8.370 nan 0.000 0.509 33 L N 2.700 123.866 121.223 -0.095 0.000 2.549 33 L HA -0.051 4.290 4.340 0.001 0.000 0.229 33 L C 1.743 178.540 176.870 -0.121 0.000 1.158 33 L CA 0.759 55.537 54.840 -0.103 0.000 0.842 33 L CB -0.056 41.937 42.059 -0.110 0.000 0.952 33 L HN 0.207 nan 8.230 nan 0.000 0.452 34 K N -0.038 120.269 120.400 -0.154 0.000 2.399 34 K HA 0.156 4.477 4.320 0.001 0.000 0.204 34 K C -0.152 176.385 176.600 -0.106 0.000 1.023 34 K CA 0.026 56.234 56.287 -0.132 0.000 1.127 34 K CB 0.322 32.725 32.500 -0.161 0.000 0.856 34 K HN 0.177 nan 8.250 nan 0.000 0.514 35 N N -0.051 118.595 118.700 -0.090 0.000 2.598 35 N HA 0.101 4.841 4.740 0.001 0.000 0.295 35 N C -0.186 175.287 175.510 -0.062 0.000 1.729 35 N CA 0.108 53.110 53.050 -0.080 0.000 0.877 35 N CB 1.713 40.140 38.487 -0.100 0.000 1.405 35 N HN 0.203 nan 8.380 nan 0.000 0.491 36 G N 0.115 108.877 108.800 -0.063 0.000 2.160 36 G HA2 -0.189 3.771 3.960 0.001 0.000 0.251 36 G HA3 -0.189 3.771 3.960 0.001 0.000 0.251 36 G C 0.934 175.789 174.900 -0.075 0.000 1.008 36 G CA 0.396 45.459 45.100 -0.062 0.000 0.724 36 G HN 0.971 nan 8.290 nan 0.000 0.514 37 G N -0.670 108.090 108.800 -0.068 0.000 2.179 37 G HA2 -0.192 3.768 3.960 0.001 0.000 0.257 37 G HA3 -0.192 3.768 3.960 0.001 0.000 0.257 37 G C 0.595 175.408 174.900 -0.145 0.000 1.010 37 G CA 1.326 46.378 45.100 -0.079 0.000 0.736 37 G HN 2.017 nan 8.290 nan 0.000 0.513 38 R N -1.033 119.414 120.500 -0.090 0.000 2.679 38 R HA 0.436 4.777 4.340 0.001 0.000 0.268 38 R C -0.122 176.194 176.300 0.026 0.000 1.044 38 R CA -0.463 55.586 56.100 -0.086 0.000 1.105 38 R CB 0.408 30.718 30.300 0.018 0.000 0.989 38 R HN -0.003 nan 8.270 nan 0.000 0.447 39 F N 1.624 121.677 119.950 0.172 0.000 2.518 39 F HA 0.273 4.801 4.527 0.001 0.000 0.359 39 F C 0.684 176.647 175.800 0.271 0.000 1.118 39 F CA -0.303 57.814 58.000 0.195 0.000 1.287 39 F CB 1.005 40.143 39.000 0.230 0.000 1.132 39 F HN 0.276 nan 8.300 nan 0.000 0.587 40 V N 2.070 122.253 119.914 0.450 0.000 3.049 40 V HA 0.850 4.970 4.120 0.001 0.000 0.309 40 V C -1.064 175.161 176.094 0.219 0.000 1.148 40 V CA -0.891 61.644 62.300 0.392 0.000 0.990 40 V CB 2.079 34.145 31.823 0.405 0.000 1.039 40 V HN 0.957 nan 8.190 nan 0.000 0.430 41 A N 5.906 128.872 122.820 0.243 0.000 2.312 41 A HA 0.912 5.232 4.320 0.001 0.000 0.326 41 A C -1.105 176.629 177.584 0.250 0.000 1.172 41 A CA -0.554 51.603 52.037 0.201 0.000 0.821 41 A CB 0.797 19.973 19.000 0.292 0.000 1.166 41 A HN 0.822 nan 8.150 nan 0.000 0.493 42 L N 1.455 122.828 121.223 0.250 0.000 2.370 42 L HA 0.567 4.907 4.340 0.001 0.000 0.266 42 L C -0.268 176.798 176.870 0.325 0.000 1.002 42 L CA -0.704 54.297 54.840 0.268 0.000 0.818 42 L CB 2.234 44.423 42.059 0.217 0.000 1.325 42 L HN 0.655 nan 8.230 nan 0.000 0.418 43 K N 3.002 123.588 120.400 0.310 0.000 2.376 43 K HA 0.570 4.891 4.320 0.001 0.000 0.257 43 K C -1.104 175.638 176.600 0.237 0.000 0.939 43 K CA -0.853 55.596 56.287 0.269 0.000 0.809 43 K CB 2.525 35.199 32.500 0.289 0.000 1.121 43 K HN 0.485 nan 8.250 nan 0.000 0.425 44 R N 2.145 122.791 120.500 0.243 0.000 2.439 44 R HA 0.473 4.814 4.340 0.001 0.000 0.310 44 R C -0.756 175.640 176.300 0.160 0.000 0.955 44 R CA -0.814 55.417 56.100 0.217 0.000 0.853 44 R CB 1.779 32.272 30.300 0.322 0.000 1.171 44 R HN 0.266 nan 8.270 nan 0.000 0.449 45 V N 2.817 122.805 119.914 0.124 0.000 2.864 45 V HA 0.456 4.576 4.120 0.001 0.000 0.314 45 V C 0.048 176.189 176.094 0.077 0.000 1.073 45 V CA -1.026 61.333 62.300 0.098 0.000 0.956 45 V CB 2.384 34.265 31.823 0.096 0.000 1.023 45 V HN 0.525 nan 8.190 nan 0.000 0.435 46 R N 2.580 123.119 120.500 0.064 0.000 2.247 46 R HA 0.473 4.813 4.340 0.001 0.000 0.329 46 R C -1.386 174.940 176.300 0.042 0.000 1.014 46 R CA -0.299 55.831 56.100 0.051 0.000 0.907 46 R CB 0.968 31.296 30.300 0.046 0.000 1.146 46 R HN 0.538 nan 8.270 nan 0.000 0.499 47 V N 5.468 125.405 119.914 0.038 0.000 2.461 47 V HA 0.167 4.287 4.120 0.001 0.000 0.275 47 V C -0.036 176.073 176.094 0.025 0.000 1.047 47 V CA -0.742 61.577 62.300 0.032 0.000 0.955 47 V CB 1.420 33.262 31.823 0.030 0.000 0.988 47 V HN 0.561 nan 8.190 nan 0.000 0.471 48 Q N 2.751 122.564 119.800 0.021 0.000 2.314 48 Q HA 0.381 4.721 4.340 0.001 0.000 0.257 48 Q C 0.168 176.176 176.000 0.014 0.000 0.975 48 Q CA -0.024 55.789 55.803 0.017 0.000 0.933 48 Q CB 0.398 29.145 28.738 0.015 0.000 1.195 48 Q HN 0.743 nan 8.270 nan 0.000 0.426 49 T N 1.977 116.539 114.554 0.012 0.000 2.884 49 T HA 0.535 4.886 4.350 0.001 0.000 0.298 49 T C 0.532 175.237 174.700 0.008 0.000 0.998 49 T CA -0.124 61.983 62.100 0.010 0.000 1.124 49 T CB 0.788 69.662 68.868 0.009 0.000 0.931 49 T HN 0.702 nan 8.240 nan 0.000 0.531 50 G N 0.988 109.792 108.800 0.007 0.000 2.705 50 G HA2 0.444 4.405 3.960 0.001 0.000 0.299 50 G HA3 0.444 4.405 3.960 0.001 0.000 0.299 50 G C 0.650 175.552 174.900 0.004 0.000 1.315 50 G CA -0.706 44.397 45.100 0.005 0.000 1.045 50 G HN 0.655 nan 8.290 nan 0.000 0.517 51 E N -0.578 119.624 120.200 0.003 0.000 2.502 51 E HA 0.016 4.366 4.350 0.001 0.000 0.194 51 E C 0.725 177.327 176.600 0.002 0.000 1.062 51 E CA 0.419 56.820 56.400 0.003 0.000 0.867 51 E CB 0.708 30.410 29.700 0.002 0.000 0.888 51 E HN 0.410 nan 8.360 nan 0.000 0.510 52 E N 0.463 120.664 120.200 0.002 0.000 2.526 52 E HA 0.233 4.584 4.350 0.001 0.000 0.208 52 E C 0.647 177.248 176.600 0.002 0.000 0.997 52 E CA 0.534 56.935 56.400 0.002 0.000 0.961 52 E CB 0.592 30.293 29.700 0.001 0.000 1.030 52 E HN 0.346 nan 8.360 nan 0.000 0.483 53 G N 0.744 109.546 108.800 0.003 0.000 2.662 53 G HA2 -0.309 3.652 3.960 0.001 0.000 0.236 53 G HA3 -0.309 3.652 3.960 0.001 0.000 0.236 53 G C -0.263 174.641 174.900 0.006 0.000 1.212 53 G CA -0.134 44.968 45.100 0.004 0.000 0.968 53 G HN 0.200 nan 8.290 nan 0.000 0.576 54 M N 3.014 122.618 119.600 0.006 0.000 2.180 54 M HA 0.588 5.069 4.480 0.001 0.000 0.358 54 M C -2.161 174.143 176.300 0.007 0.000 1.233 54 M CA -1.807 53.498 55.300 0.007 0.000 1.114 54 M CB 0.855 33.459 32.600 0.007 0.000 1.594 54 M HN 0.284 nan 8.290 nan 0.000 0.467 55 P HA -0.034 nan 4.420 nan 0.000 0.260 55 P C 0.317 177.622 177.300 0.007 0.000 1.185 55 P CA -0.158 62.947 63.100 0.009 0.000 0.763 55 P CB 0.335 32.043 31.700 0.013 0.000 0.776 56 L N 3.328 124.554 121.223 0.004 0.000 1.997 56 L HA -0.353 3.987 4.340 0.001 0.000 0.227 56 L C 2.503 179.375 176.870 0.003 0.000 1.087 56 L CA 2.909 57.750 54.840 0.002 0.000 0.797 56 L CB -1.984 40.074 42.059 -0.001 0.000 0.902 56 L HN 0.477 nan 8.230 nan 0.000 0.441 57 S N -2.385 113.318 115.700 0.007 0.000 2.370 57 S HA -0.251 4.219 4.470 0.001 0.000 0.226 57 S C 1.970 176.578 174.600 0.015 0.000 1.033 57 S CA 1.799 60.005 58.200 0.011 0.000 1.011 57 S CB -1.220 61.990 63.200 0.017 0.000 0.852 57 S HN 0.513 nan 8.310 nan 0.000 0.457 58 T N 3.049 117.614 114.554 0.018 0.000 2.652 58 T HA -0.006 4.344 4.350 0.001 0.000 0.267 58 T C 1.768 176.475 174.700 0.011 0.000 1.039 58 T CA 1.757 63.870 62.100 0.021 0.000 1.153 58 T CB -0.571 68.310 68.868 0.023 0.000 0.863 58 T HN 0.420 nan 8.240 nan 0.000 0.428 59 I N 0.699 121.273 120.570 0.007 0.000 2.142 59 I HA -0.209 3.962 4.170 0.001 0.000 0.240 59 I C 2.830 178.946 176.117 -0.000 0.000 1.078 59 I CA 1.480 62.782 61.300 0.003 0.000 1.343 59 I CB -0.436 37.565 38.000 0.001 0.000 1.046 59 I HN 0.177 nan 8.210 nan 0.000 0.405 60 R N 0.786 121.285 120.500 -0.002 0.000 2.091 60 R HA -0.200 4.141 4.340 0.001 0.000 0.238 60 R C 2.182 178.478 176.300 -0.006 0.000 1.136 60 R CA 1.671 57.768 56.100 -0.006 0.000 0.959 60 R CB -0.389 29.907 30.300 -0.007 0.000 0.856 60 R HN 0.507 nan 8.270 nan 0.000 0.437 61 E N 0.177 120.373 120.200 -0.006 0.000 2.072 61 E HA -0.136 4.214 4.350 0.001 0.000 0.191 61 E C 2.069 178.656 176.600 -0.021 0.000 0.985 61 E CA 1.338 57.726 56.400 -0.020 0.000 0.801 61 E CB -0.007 29.679 29.700 -0.023 0.000 0.750 61 E HN 0.107 nan 8.360 nan 0.000 0.452 62 V N 1.494 121.400 119.914 -0.014 0.000 2.427 62 V HA -0.237 3.883 4.120 0.001 0.000 0.248 62 V C 2.324 178.419 176.094 0.000 0.000 1.051 62 V CA 1.624 63.915 62.300 -0.015 0.000 1.048 62 V CB -0.713 31.101 31.823 -0.014 0.000 0.666 62 V HN 0.295 nan 8.190 nan 0.000 0.456 63 A N 0.151 122.976 122.820 0.008 0.000 1.865 63 A HA -0.181 4.140 4.320 0.001 0.000 0.217 63 A C 2.400 180.021 177.584 0.061 0.000 1.191 63 A CA 2.295 54.347 52.037 0.025 0.000 0.623 63 A CB -0.774 18.228 19.000 0.004 0.000 0.826 63 A HN 0.335 nan 8.150 nan 0.000 0.444 64 V N 0.072 120.012 119.914 0.043 0.000 2.358 64 V HA -0.239 3.881 4.120 0.001 0.000 0.246 64 V C 2.569 178.712 176.094 0.083 0.000 1.047 64 V CA 1.862 64.204 62.300 0.069 0.000 1.035 64 V CB -0.789 31.045 31.823 0.019 0.000 0.658 64 V HN 0.542 nan 8.190 nan 0.000 0.452 65 L N -0.856 120.390 121.223 0.039 0.000 1.994 65 L HA -0.134 4.207 4.340 0.001 0.000 0.208 65 L C 2.878 179.778 176.870 0.049 0.000 1.071 65 L CA 1.399 56.260 54.840 0.035 0.000 0.745 65 L CB -0.690 41.373 42.059 0.007 0.000 0.892 65 L HN 0.168 nan 8.230 nan 0.000 0.431 66 R N -0.529 119.994 120.500 0.037 0.000 2.103 66 R HA -0.234 4.107 4.340 0.001 0.000 0.242 66 R C 2.221 178.572 176.300 0.084 0.000 1.142 66 R CA 1.663 57.786 56.100 0.039 0.000 0.960 66 R CB -1.013 29.311 30.300 0.040 0.000 0.858 66 R HN 0.445 nan 8.270 nan 0.000 0.439 67 H N 0.354 119.457 119.070 0.055 0.000 2.363 67 H HA 0.084 4.640 4.556 0.001 0.000 0.301 67 H C 2.009 177.473 175.328 0.227 0.000 1.074 67 H CA 1.379 57.489 56.048 0.104 0.000 1.354 67 H CB -0.141 29.682 29.762 0.102 0.000 1.397 67 H HN 0.036 nan 8.280 nan 0.000 0.516 68 L N 0.159 121.499 121.223 0.195 0.000 2.201 68 L HA -0.108 4.232 4.340 0.001 0.000 0.212 68 L C 2.365 179.434 176.870 0.332 0.000 1.105 68 L CA 1.342 56.338 54.840 0.260 0.000 0.775 68 L CB -0.276 41.866 42.059 0.138 0.000 0.913 68 L HN 0.327 nan 8.230 nan 0.000 0.440 69 E N 0.363 120.654 120.200 0.151 0.000 2.153 69 E HA -0.178 4.173 4.350 0.001 0.000 0.194 69 E C 1.906 178.536 176.600 0.050 0.000 0.988 69 E CA 1.836 58.285 56.400 0.083 0.000 0.811 69 E CB -0.202 29.514 29.700 0.027 0.000 0.746 69 E HN 0.352 nan 8.360 nan 0.000 0.466 70 T N 0.226 114.761 114.554 -0.030 0.000 2.653 70 T HA -0.210 4.141 4.350 0.001 0.000 0.268 70 T C 1.385 175.981 174.700 -0.174 0.000 1.035 70 T CA 1.815 63.798 62.100 -0.194 0.000 1.154 70 T CB -0.617 67.954 68.868 -0.495 0.000 0.862 70 T HN 0.219 nan 8.240 nan 0.000 0.441 71 F N 1.303 121.216 119.950 -0.063 0.000 2.451 71 F HA 0.110 4.638 4.527 0.001 0.000 0.299 71 F C 1.216 176.948 175.800 -0.112 0.000 1.101 71 F CA 0.153 58.136 58.000 -0.029 0.000 1.436 71 F CB -0.924 38.153 39.000 0.128 0.000 1.074 71 F HN 0.185 nan 8.300 nan 0.000 0.553 72 E N -0.084 120.150 120.200 0.057 0.000 2.210 72 E HA -0.323 4.027 4.350 0.001 0.000 0.201 72 E C -0.125 176.390 176.600 -0.141 0.000 1.339 72 E CA 0.172 56.550 56.400 -0.037 0.000 0.699 72 E CB -1.865 27.819 29.700 -0.027 0.000 1.126 72 E HN 0.555 nan 8.360 nan 0.000 0.355 73 H N 0.834 119.649 119.070 -0.425 0.000 2.803 73 H HA 0.061 4.617 4.556 0.001 0.000 0.330 73 H C -0.915 174.231 175.328 -0.304 0.000 1.057 73 H CA -1.180 54.537 56.048 -0.551 0.000 1.458 73 H CB 1.004 30.052 29.762 -1.190 0.000 1.470 73 H HN -0.005 nan 8.280 nan 0.000 0.560 74 P HA -0.145 nan 4.420 nan 0.000 0.222 74 P C -0.039 177.255 177.300 -0.010 0.000 1.147 74 P CA 1.016 64.029 63.100 -0.144 0.000 0.790 74 P CB 0.514 32.093 31.700 -0.202 0.000 0.780 75 N N -0.309 118.511 118.700 0.202 0.000 2.251 75 N HA 0.129 4.870 4.740 0.001 0.000 0.217 75 N C -0.160 175.361 175.510 0.019 0.000 1.124 75 N CA 0.102 53.228 53.050 0.127 0.000 0.843 75 N CB 1.167 39.748 38.487 0.156 0.000 1.024 75 N HN 0.083 nan 8.380 nan 0.000 0.501 76 V N 0.643 120.557 119.914 -0.001 0.000 2.735 76 V HA 0.263 4.383 4.120 0.001 0.000 0.310 76 V C 0.153 176.219 176.094 -0.046 0.000 1.061 76 V CA -1.077 61.196 62.300 -0.045 0.000 0.913 76 V CB 2.936 34.728 31.823 -0.052 0.000 1.005 76 V HN -0.180 nan 8.190 nan 0.000 0.428 77 V N 5.586 125.457 119.914 -0.070 0.000 2.585 77 V HA 0.285 4.405 4.120 0.001 0.000 0.296 77 V C 0.615 176.682 176.094 -0.046 0.000 1.035 77 V CA -0.275 61.977 62.300 -0.082 0.000 1.084 77 V CB 0.794 32.518 31.823 -0.166 0.000 0.953 77 V HN 0.811 nan 8.190 nan 0.000 0.483 78 R N 4.664 125.101 120.500 -0.104 0.000 2.623 78 R HA 0.173 4.513 4.340 0.001 0.000 0.271 78 R C -0.374 175.773 176.300 -0.256 0.000 1.043 78 R CA -0.309 55.688 56.100 -0.172 0.000 1.083 78 R CB 0.280 30.433 30.300 -0.245 0.000 0.974 78 R HN 0.664 nan 8.270 nan 0.000 0.436 79 L N 4.440 125.544 121.223 -0.199 0.000 2.321 79 L HA 0.257 4.597 4.340 0.001 0.000 0.272 79 L C 0.149 176.880 176.870 -0.232 0.000 1.050 79 L CA 0.045 54.661 54.840 -0.374 0.000 0.893 79 L CB 0.272 42.140 42.059 -0.319 0.000 1.272 79 L HN 0.434 nan 8.230 nan 0.000 0.435 80 F N 1.179 121.038 119.950 -0.153 0.000 2.186 80 F HA 0.136 4.664 4.527 0.001 0.000 0.299 80 F C 1.103 176.844 175.800 -0.099 0.000 1.090 80 F CA 0.317 58.268 58.000 -0.081 0.000 1.307 80 F CB -0.306 38.685 39.000 -0.014 0.000 1.019 80 F HN 0.516 nan 8.300 nan 0.000 0.489 81 D N -2.331 118.064 120.400 -0.007 0.000 2.671 81 D HA 0.468 5.109 4.640 0.001 0.000 0.273 81 D C -1.626 174.602 176.300 -0.121 0.000 1.264 81 D CA -0.334 53.654 54.000 -0.020 0.000 0.788 81 D CB 2.236 43.097 40.800 0.102 0.000 1.324 81 D HN -0.320 nan 8.370 nan 0.000 0.424 82 V N 1.125 121.007 119.914 -0.053 0.000 2.488 82 V HA 0.402 4.522 4.120 0.001 0.000 0.293 82 V C -0.424 175.669 176.094 -0.002 0.000 1.027 82 V CA -0.757 61.508 62.300 -0.058 0.000 0.862 82 V CB 1.316 33.104 31.823 -0.058 0.000 1.008 82 V HN 0.708 nan 8.190 nan 0.000 0.428 83 C N 3.183 122.488 119.300 0.009 0.000 2.376 83 C HA 0.841 5.302 4.460 0.001 0.000 0.335 83 C C 0.662 175.670 174.990 0.029 0.000 1.229 83 C CA -0.309 58.733 59.018 0.039 0.000 1.867 83 C CB 1.551 29.338 27.740 0.079 0.000 2.319 83 C HN 0.871 nan 8.230 nan 0.000 0.515 84 T N 1.833 116.405 114.554 0.029 0.000 2.861 84 T HA 0.591 4.941 4.350 0.001 0.000 0.287 84 T C -0.833 173.882 174.700 0.024 0.000 1.003 84 T CA -0.333 61.782 62.100 0.024 0.000 0.977 84 T CB 1.471 70.350 68.868 0.018 0.000 0.996 84 T HN 0.428 nan 8.240 nan 0.000 0.448 85 V N 3.431 123.360 119.914 0.024 0.000 2.443 85 V HA 0.302 4.423 4.120 0.001 0.000 0.272 85 V C 0.164 176.270 176.094 0.020 0.000 1.002 85 V CA -1.034 61.278 62.300 0.021 0.000 0.840 85 V CB 1.265 33.101 31.823 0.023 0.000 1.042 85 V HN 1.055 nan 8.190 nan 0.000 0.446 86 S N 4.052 119.762 115.700 0.016 0.000 2.430 86 S HA 0.369 4.840 4.470 0.001 0.000 0.282 86 S C 0.798 175.406 174.600 0.014 0.000 1.186 86 S CA -0.419 57.790 58.200 0.015 0.000 1.060 86 S CB 1.412 64.619 63.200 0.012 0.000 0.966 86 S HN 0.713 nan 8.310 nan 0.000 0.501 87 R N 2.857 123.366 120.500 0.015 0.000 2.082 87 R HA 0.013 4.353 4.340 0.001 0.000 0.218 87 R C 1.347 177.654 176.300 0.011 0.000 1.171 87 R CA 1.853 57.962 56.100 0.014 0.000 0.914 87 R CB -0.564 29.746 30.300 0.016 0.000 0.806 87 R HN 0.866 nan 8.270 nan 0.000 0.453 88 T N -3.073 111.488 114.554 0.012 0.000 2.598 88 T HA 0.232 4.583 4.350 0.001 0.000 0.254 88 T C 0.550 175.255 174.700 0.010 0.000 0.889 88 T CA -0.704 61.401 62.100 0.010 0.000 1.091 88 T CB 0.550 69.424 68.868 0.009 0.000 1.437 88 T HN 0.053 nan 8.240 nan 0.000 0.542 89 D N 0.271 120.676 120.400 0.009 0.000 2.084 89 D HA 0.027 4.668 4.640 0.001 0.000 0.199 89 D C 2.235 178.540 176.300 0.010 0.000 0.981 89 D CA 0.950 54.955 54.000 0.008 0.000 0.841 89 D CB -0.222 40.582 40.800 0.007 0.000 0.997 89 D HN 0.439 nan 8.370 nan 0.000 0.454 90 R N 0.531 121.036 120.500 0.009 0.000 2.276 90 R HA -0.069 4.272 4.340 0.001 0.000 0.243 90 R C 0.324 176.632 176.300 0.013 0.000 1.161 90 R CA 0.831 56.938 56.100 0.011 0.000 1.007 90 R CB 0.043 30.349 30.300 0.010 0.000 0.867 90 R HN 0.392 nan 8.270 nan 0.000 0.472 91 E N -0.360 119.849 120.200 0.015 0.000 2.293 91 E HA 0.280 4.630 4.350 0.001 0.000 0.270 91 E C -1.119 175.493 176.600 0.019 0.000 0.879 91 E CA -0.434 55.977 56.400 0.018 0.000 0.756 91 E CB 2.649 32.361 29.700 0.020 0.000 1.208 91 E HN -0.175 nan 8.360 nan 0.000 0.428 92 T N 2.210 116.777 114.554 0.023 0.000 2.937 92 T HA 0.252 4.603 4.350 0.001 0.000 0.297 92 T C -0.673 174.046 174.700 0.031 0.000 0.991 92 T CA -0.790 61.324 62.100 0.024 0.000 0.990 92 T CB 1.151 70.032 68.868 0.021 0.000 0.991 92 T HN 0.175 nan 8.240 nan 0.000 0.440 93 K N 3.038 123.458 120.400 0.033 0.000 2.273 93 K HA 0.409 4.729 4.320 0.001 0.000 0.287 93 K C -0.573 176.053 176.600 0.043 0.000 1.089 93 K CA -0.414 55.898 56.287 0.043 0.000 0.909 93 K CB 0.946 33.471 32.500 0.042 0.000 1.123 93 K HN 0.429 nan 8.250 nan 0.000 0.473 94 L N 2.840 124.092 121.223 0.049 0.000 2.289 94 L HA 0.335 4.675 4.340 0.001 0.000 0.285 94 L C -0.660 176.244 176.870 0.057 0.000 1.049 94 L CA -0.127 54.740 54.840 0.044 0.000 0.804 94 L CB 1.528 43.611 42.059 0.041 0.000 1.195 94 L HN 0.569 nan 8.230 nan 0.000 0.428 95 T N 5.619 120.196 114.554 0.039 0.000 2.881 95 T HA 0.446 4.797 4.350 0.001 0.000 0.291 95 T C -0.429 174.260 174.700 -0.019 0.000 0.990 95 T CA -0.408 61.717 62.100 0.040 0.000 0.976 95 T CB 1.199 70.091 68.868 0.041 0.000 0.970 95 T HN 0.340 nan 8.240 nan 0.000 0.438 96 L N 3.303 124.517 121.223 -0.015 0.000 2.295 96 L HA 0.641 4.982 4.340 0.001 0.000 0.285 96 L C -0.306 176.427 176.870 -0.228 0.000 1.035 96 L CA -1.090 53.637 54.840 -0.188 0.000 0.806 96 L CB 1.471 43.417 42.059 -0.188 0.000 1.214 96 L HN 0.316 nan 8.230 nan 0.000 0.426 97 V N 3.947 123.613 119.914 -0.413 0.000 2.398 97 V HA 0.465 4.586 4.120 0.001 0.000 0.286 97 V C -0.325 175.511 176.094 -0.430 0.000 1.026 97 V CA -0.271 61.832 62.300 -0.329 0.000 0.868 97 V CB 1.275 32.822 31.823 -0.460 0.000 0.982 97 V HN 0.415 nan 8.190 nan 0.000 0.443 98 F N 1.658 121.506 119.950 -0.170 0.000 2.611 98 F HA 0.510 5.037 4.527 0.001 0.000 0.324 98 F C 0.559 176.070 175.800 -0.482 0.000 1.061 98 F CA -1.129 56.646 58.000 -0.374 0.000 0.954 98 F CB 1.392 40.250 39.000 -0.235 0.000 1.301 98 F HN 0.595 nan 8.300 nan 0.000 0.482 99 E N -0.138 119.698 120.200 -0.606 0.000 2.398 99 E HA 0.154 4.505 4.350 0.001 0.000 0.263 99 E C -1.295 175.379 176.600 0.124 0.000 1.046 99 E CA -0.367 55.890 56.400 -0.239 0.000 0.908 99 E CB 0.824 30.423 29.700 -0.169 0.000 0.963 99 E HN 0.609 nan 8.360 nan 0.000 0.431 100 H N 1.703 120.871 119.070 0.164 0.000 2.466 100 H HA 0.414 4.971 4.556 0.001 0.000 0.338 100 H C -1.507 173.916 175.328 0.158 0.000 1.091 100 H CA -0.926 55.227 56.048 0.174 0.000 1.207 100 H CB 1.327 31.224 29.762 0.224 0.000 1.466 100 H HN 0.326 nan 8.280 nan 0.000 0.493 101 V N 5.264 124.885 119.914 -0.488 0.000 2.376 101 V HA 0.108 4.229 4.120 0.001 0.000 0.287 101 V C 0.201 175.967 176.094 -0.548 0.000 1.015 101 V CA -0.870 61.211 62.300 -0.365 0.000 0.834 101 V CB 1.524 33.272 31.823 -0.125 0.000 1.001 101 V HN 0.862 nan 8.190 nan 0.000 0.428 102 D N 4.265 124.398 120.400 -0.445 0.000 2.652 102 D HA 0.092 4.733 4.640 0.001 0.000 0.247 102 D C 0.319 176.588 176.300 -0.051 0.000 1.232 102 D CA 0.693 54.587 54.000 -0.177 0.000 0.863 102 D CB 0.242 41.070 40.800 0.046 0.000 1.023 102 D HN 0.743 nan 8.370 nan 0.000 0.474 103 Q N 1.110 120.875 119.800 -0.058 0.000 2.443 103 Q HA 0.190 4.531 4.340 0.001 0.000 0.258 103 Q C -2.070 173.935 176.000 0.009 0.000 0.967 103 Q CA -0.807 54.995 55.803 -0.001 0.000 0.951 103 Q CB 1.381 30.132 28.738 0.021 0.000 1.459 103 Q HN 0.035 nan 8.270 nan 0.000 0.415 104 D N 1.725 122.145 120.400 0.034 0.000 2.467 104 D HA 0.289 4.930 4.640 0.001 0.000 0.245 104 D C 0.695 177.042 176.300 0.077 0.000 1.038 104 D CA -0.849 53.179 54.000 0.046 0.000 1.038 104 D CB 0.869 41.695 40.800 0.043 0.000 1.278 104 D HN 0.403 nan 8.370 nan 0.000 0.564 105 L N 0.099 121.365 121.223 0.072 0.000 2.043 105 L HA -0.144 4.196 4.340 0.001 0.000 0.212 105 L C 1.927 178.883 176.870 0.143 0.000 1.075 105 L CA 2.207 57.120 54.840 0.121 0.000 0.752 105 L CB -1.159 40.946 42.059 0.076 0.000 0.891 105 L HN 0.705 nan 8.230 nan 0.000 0.432 106 T N -1.136 113.469 114.554 0.086 0.000 2.674 106 T HA -0.194 4.157 4.350 0.001 0.000 0.265 106 T C 1.763 176.501 174.700 0.063 0.000 1.039 106 T CA 2.214 64.356 62.100 0.071 0.000 1.150 106 T CB -0.622 68.280 68.868 0.057 0.000 0.864 106 T HN 0.693 nan 8.240 nan 0.000 0.427 107 T N 0.007 114.602 114.554 0.067 0.000 2.803 107 T HA -0.175 4.176 4.350 0.001 0.000 0.269 107 T C 1.745 176.495 174.700 0.082 0.000 1.052 107 T CA 1.268 63.404 62.100 0.060 0.000 1.136 107 T CB -0.651 68.248 68.868 0.052 0.000 0.864 107 T HN 0.483 nan 8.240 nan 0.000 0.467 108 Y N 2.020 122.324 120.300 0.007 0.000 2.138 108 Y HA 0.187 4.737 4.550 0.001 0.000 0.286 108 Y C 2.160 178.065 175.900 0.007 0.000 1.115 108 Y CA 0.554 58.658 58.100 0.007 0.000 1.105 108 Y CB -0.689 37.774 38.460 0.005 0.000 1.004 108 Y HN 0.094 nan 8.280 nan 0.000 0.494 109 L N 0.510 121.589 121.223 -0.240 0.000 1.963 109 L HA -0.273 4.068 4.340 0.001 0.000 0.220 109 L C 1.461 178.188 176.870 -0.238 0.000 1.076 109 L CA 2.134 56.791 54.840 -0.306 0.000 0.772 109 L CB -1.068 40.956 42.059 -0.058 0.000 0.892 109 L HN 0.429 nan 8.230 nan 0.000 0.435 110 D N -0.604 119.730 120.400 -0.109 0.000 2.652 110 D HA -0.090 4.551 4.640 0.001 0.000 0.247 110 D C 1.022 177.272 176.300 -0.083 0.000 1.232 110 D CA 0.347 54.301 54.000 -0.076 0.000 0.863 110 D CB -0.009 40.779 40.800 -0.020 0.000 1.023 110 D HN 0.317 nan 8.370 nan 0.000 0.474 111 K N -0.022 120.289 120.400 -0.148 0.000 2.567 111 K HA 0.056 4.376 4.320 0.001 0.000 0.218 111 K C 0.230 176.743 176.600 -0.144 0.000 1.440 111 K CA -0.048 56.173 56.287 -0.111 0.000 0.995 111 K CB 0.904 33.359 32.500 -0.075 0.000 1.186 111 K HN 0.108 nan 8.250 nan 0.000 0.593 112 V N 2.154 121.918 119.914 -0.249 0.000 2.843 112 V HA 0.302 4.422 4.120 0.001 0.000 0.305 112 V C -1.998 174.030 176.094 -0.110 0.000 1.065 112 V CA -1.572 60.602 62.300 -0.211 0.000 1.116 112 V CB 0.080 31.725 31.823 -0.296 0.000 0.968 112 V HN 0.124 nan 8.190 nan 0.000 0.487 113 P HA -0.015 nan 4.420 nan 0.000 0.273 113 P C 0.585 177.862 177.300 -0.039 0.000 1.252 113 P CA 0.216 63.293 63.100 -0.038 0.000 0.809 113 P CB 0.650 32.338 31.700 -0.020 0.000 1.017 114 E N 1.200 121.386 120.200 -0.024 0.000 2.077 114 E HA -0.150 4.201 4.350 0.001 0.000 0.193 114 E C -0.548 176.042 176.600 -0.016 0.000 0.989 114 E CA 1.929 58.317 56.400 -0.020 0.000 0.800 114 E CB -2.184 27.509 29.700 -0.012 0.000 0.746 114 E HN 0.374 nan 8.360 nan 0.000 0.452 115 P HA -0.080 nan 4.420 nan 0.000 0.217 115 P C 0.746 178.043 177.300 -0.005 0.000 1.151 115 P CA 1.895 64.993 63.100 -0.003 0.000 0.849 115 P CB -0.147 31.554 31.700 0.001 0.000 0.787 116 G N -1.774 107.013 108.800 -0.021 0.000 2.343 116 G HA2 -0.037 3.924 3.960 0.001 0.000 0.562 116 G HA3 -0.037 3.924 3.960 0.001 0.000 0.562 116 G C -1.156 173.719 174.900 -0.041 0.000 1.269 116 G CA -0.484 44.596 45.100 -0.034 0.000 1.011 116 G HN 0.093 nan 8.290 nan 0.000 0.498 117 V N 2.020 121.901 119.914 -0.056 0.000 2.686 117 V HA 0.416 4.536 4.120 0.001 0.000 0.295 117 V C -1.440 174.652 176.094 -0.004 0.000 1.055 117 V CA -0.645 61.644 62.300 -0.018 0.000 1.050 117 V CB 1.197 33.025 31.823 0.009 0.000 0.984 117 V HN 0.645 nan 8.190 nan 0.000 0.482 118 P HA 0.050 nan 4.420 nan 0.000 0.265 118 P C 1.105 178.419 177.300 0.023 0.000 1.193 118 P CA 0.171 63.289 63.100 0.031 0.000 0.765 118 P CB 0.420 32.145 31.700 0.043 0.000 0.823 119 T N -0.873 113.703 114.554 0.036 0.000 2.881 119 T HA -0.193 4.158 4.350 0.001 0.000 0.270 119 T C 1.460 176.197 174.700 0.061 0.000 1.068 119 T CA 1.163 63.301 62.100 0.063 0.000 1.131 119 T CB -0.379 68.560 68.868 0.118 0.000 0.871 119 T HN 0.243 nan 8.240 nan 0.000 0.479 120 E N 0.930 121.153 120.200 0.038 0.000 2.285 120 E HA 0.038 4.389 4.350 0.001 0.000 0.194 120 E C 2.221 178.845 176.600 0.039 0.000 0.997 120 E CA 0.850 57.265 56.400 0.024 0.000 0.845 120 E CB -0.642 29.064 29.700 0.009 0.000 0.782 120 E HN 0.587 nan 8.360 nan 0.000 0.491 121 T N 0.235 114.817 114.554 0.046 0.000 2.896 121 T HA 0.054 4.404 4.350 0.001 0.000 0.263 121 T C 1.844 176.589 174.700 0.076 0.000 1.050 121 T CA 0.651 62.782 62.100 0.053 0.000 1.140 121 T CB -0.078 68.832 68.868 0.070 0.000 0.877 121 T HN 0.135 nan 8.240 nan 0.000 0.457 122 I N 1.025 121.636 120.570 0.069 0.000 2.286 122 I HA -0.176 3.994 4.170 0.001 0.000 0.248 122 I C 2.616 178.886 176.117 0.255 0.000 1.115 122 I CA 1.278 62.628 61.300 0.083 0.000 1.392 122 I CB -0.264 37.660 38.000 -0.127 0.000 1.065 122 I HN 0.192 nan 8.210 nan 0.000 0.418 123 K N 0.948 121.503 120.400 0.258 0.000 2.031 123 K HA -0.246 4.074 4.320 0.001 0.000 0.205 123 K C 1.824 178.625 176.600 0.336 0.000 1.049 123 K CA 2.080 58.576 56.287 0.348 0.000 0.939 123 K CB -0.124 32.408 32.500 0.054 0.000 0.717 123 K HN 0.150 nan 8.250 nan 0.000 0.438 124 D N 0.343 120.849 120.400 0.177 0.000 2.123 124 D HA -0.174 4.466 4.640 0.001 0.000 0.196 124 D C 1.980 178.370 176.300 0.150 0.000 0.992 124 D CA 1.595 55.675 54.000 0.135 0.000 0.833 124 D CB 0.087 40.920 40.800 0.055 0.000 0.954 124 D HN 0.215 nan 8.370 nan 0.000 0.455 125 M N -0.858 118.812 119.600 0.116 0.000 2.132 125 M HA -0.101 4.380 4.480 0.001 0.000 0.263 125 M C 2.142 178.500 176.300 0.096 0.000 1.065 125 M CA 1.005 56.348 55.300 0.072 0.000 1.122 125 M CB -0.224 32.403 32.600 0.044 0.000 1.365 125 M HN 0.150 nan 8.290 nan 0.000 0.411 126 M N -0.018 119.686 119.600 0.174 0.000 2.213 126 M HA -0.160 4.321 4.480 0.001 0.000 0.263 126 M C 1.776 178.131 176.300 0.092 0.000 1.062 126 M CA 1.756 57.145 55.300 0.148 0.000 1.105 126 M CB -0.486 32.246 32.600 0.220 0.000 1.385 126 M HN 0.211 nan 8.290 nan 0.000 0.417 127 F N 0.104 120.025 119.950 -0.049 0.000 2.128 127 F HA -0.163 4.364 4.527 0.001 0.000 0.295 127 F C 2.152 177.807 175.800 -0.242 0.000 1.100 127 F CA 1.673 59.422 58.000 -0.418 0.000 1.260 127 F CB -0.257 38.484 39.000 -0.431 0.000 1.009 127 F HN 0.189 nan 8.300 nan 0.000 0.476 128 Q N 0.388 120.169 119.800 -0.030 0.000 2.084 128 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 128 Q C 2.375 178.294 176.000 -0.136 0.000 0.978 128 Q CA 1.810 57.572 55.803 -0.069 0.000 0.844 128 Q CB -0.414 28.334 28.738 0.018 0.000 0.898 128 Q HN 0.522 nan 8.270 nan 0.000 0.426 129 L N 0.559 121.714 121.223 -0.113 0.000 1.989 129 L HA -0.230 4.110 4.340 0.001 0.000 0.211 129 L C 2.136 178.899 176.870 -0.179 0.000 1.071 129 L CA 1.244 56.013 54.840 -0.118 0.000 0.749 129 L CB -0.137 41.876 42.059 -0.077 0.000 0.890 129 L HN 0.275 nan 8.230 nan 0.000 0.431 130 L N -0.975 120.103 121.223 -0.241 0.000 2.275 130 L HA -0.158 4.182 4.340 0.001 0.000 0.215 130 L C 2.797 179.483 176.870 -0.307 0.000 1.119 130 L CA 0.447 55.129 54.840 -0.265 0.000 0.790 130 L CB -0.521 41.367 42.059 -0.285 0.000 0.919 130 L HN 0.239 nan 8.230 nan 0.000 0.443 131 R N 0.170 120.444 120.500 -0.377 0.000 2.062 131 R HA -0.073 4.268 4.340 0.001 0.000 0.231 131 R C 2.305 178.506 176.300 -0.165 0.000 1.136 131 R CA 1.590 57.535 56.100 -0.257 0.000 0.948 131 R CB -1.157 29.028 30.300 -0.192 0.000 0.845 131 R HN 0.386 nan 8.270 nan 0.000 0.430 132 G N 1.068 109.748 108.800 -0.201 0.000 2.422 132 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 132 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 132 G C 1.438 176.166 174.900 -0.286 0.000 1.140 132 G CA 0.171 45.028 45.100 -0.406 0.000 0.775 132 G HN 0.163 nan 8.290 nan 0.000 0.545 133 L N 0.969 122.038 121.223 -0.256 0.000 2.093 133 L HA 0.048 4.388 4.340 0.001 0.000 0.208 133 L C 2.233 178.843 176.870 -0.433 0.000 1.085 133 L CA 2.205 56.840 54.840 -0.342 0.000 0.755 133 L CB -0.475 41.402 42.059 -0.305 0.000 0.904 133 L HN 0.244 nan 8.230 nan 0.000 0.435 134 D N -1.314 118.934 120.400 -0.252 0.000 2.117 134 D HA -0.295 4.345 4.640 0.001 0.000 0.197 134 D C 2.144 178.376 176.300 -0.113 0.000 0.987 134 D CA 1.325 55.243 54.000 -0.137 0.000 0.829 134 D CB -0.280 40.496 40.800 -0.041 0.000 0.961 134 D HN 0.381 nan 8.370 nan 0.000 0.460 135 F N 0.770 120.546 119.950 -0.289 0.000 2.069 135 F HA -0.165 4.362 4.527 0.001 0.000 0.298 135 F C 2.014 177.708 175.800 -0.176 0.000 1.113 135 F CA 1.449 59.289 58.000 -0.267 0.000 1.214 135 F CB -0.257 38.381 39.000 -0.604 0.000 0.978 135 F HN -0.022 nan 8.300 nan 0.000 0.474 136 L N -0.462 120.576 121.223 -0.309 0.000 2.012 136 L HA -0.279 4.062 4.340 0.001 0.000 0.210 136 L C 2.684 179.468 176.870 -0.143 0.000 1.073 136 L CA 1.388 56.048 54.840 -0.299 0.000 0.748 136 L CB -1.226 40.746 42.059 -0.145 0.000 0.891 136 L HN 0.229 nan 8.230 nan 0.000 0.431 137 H N -0.069 118.919 119.070 -0.138 0.000 2.290 137 H HA -0.139 4.417 4.556 0.001 0.000 0.298 137 H C 2.619 177.852 175.328 -0.160 0.000 1.087 137 H CA 1.617 57.599 56.048 -0.110 0.000 1.291 137 H CB -0.789 28.932 29.762 -0.068 0.000 1.369 137 H HN 0.392 nan 8.280 nan 0.000 0.492 138 S N 0.362 116.019 115.700 -0.072 0.000 2.465 138 S HA -0.179 4.292 4.470 0.001 0.000 0.241 138 S C 1.034 175.395 174.600 -0.399 0.000 1.000 138 S CA 1.330 59.397 58.200 -0.220 0.000 0.964 138 S CB -0.441 62.608 63.200 -0.251 0.000 0.763 138 S HN 0.526 nan 8.310 nan 0.000 0.512 139 H N 0.919 119.787 119.070 -0.336 0.000 2.469 139 H HA 0.478 5.035 4.556 0.001 0.000 0.286 139 H C 0.192 175.406 175.328 -0.190 0.000 1.106 139 H CA -0.476 55.378 56.048 -0.323 0.000 1.055 139 H CB 0.225 29.659 29.762 -0.546 0.000 1.618 139 H HN 0.069 nan 8.280 nan 0.000 0.559 140 R N -0.304 120.149 120.500 -0.078 0.000 3.641 140 R HA -0.124 4.216 4.340 0.001 0.000 0.286 140 R C -1.019 175.270 176.300 -0.018 0.000 1.153 140 R CA 0.254 56.326 56.100 -0.046 0.000 0.775 140 R CB -2.441 27.829 30.300 -0.049 0.000 1.215 140 R HN 0.144 nan 8.270 nan 0.000 0.474 141 V N 0.949 120.863 119.914 0.001 0.000 2.459 141 V HA 0.448 4.569 4.120 0.001 0.000 0.295 141 V C 0.475 176.636 176.094 0.111 0.000 1.029 141 V CA -0.692 61.618 62.300 0.017 0.000 0.874 141 V CB 2.414 34.217 31.823 -0.033 0.000 0.985 141 V HN -0.030 nan 8.190 nan 0.000 0.438 142 V N 4.310 124.278 119.914 0.090 0.000 2.417 142 V HA 0.317 4.437 4.120 0.001 0.000 0.291 142 V C 0.927 177.105 176.094 0.141 0.000 1.024 142 V CA -0.416 61.977 62.300 0.155 0.000 0.861 142 V CB 1.344 33.217 31.823 0.082 0.000 0.985 142 V HN 0.962 nan 8.190 nan 0.000 0.436 143 H N 4.813 123.948 119.070 0.108 0.000 2.326 143 H HA -0.009 4.547 4.556 0.001 0.000 0.301 143 H C 1.609 176.985 175.328 0.079 0.000 1.081 143 H CA 1.664 57.752 56.048 0.066 0.000 1.334 143 H CB 0.379 30.166 29.762 0.042 0.000 1.385 143 H HN 0.628 nan 8.280 nan 0.000 0.504 144 R N 0.060 120.738 120.500 0.297 0.000 3.977 144 R HA -0.208 4.133 4.340 0.001 0.000 0.428 144 R C -0.347 176.104 176.300 0.251 0.000 1.079 144 R CA 1.462 57.695 56.100 0.223 0.000 1.269 144 R CB -1.963 28.425 30.300 0.146 0.000 1.856 144 R HN 0.537 nan 8.270 nan 0.000 0.551 145 D N -0.133 120.518 120.400 0.418 0.000 3.078 145 D HA 0.145 4.785 4.640 0.001 0.000 0.363 145 D C -1.007 175.402 176.300 0.182 0.000 1.391 145 D CA -0.388 53.791 54.000 0.298 0.000 0.754 145 D CB 0.185 41.130 40.800 0.241 0.000 1.238 145 D HN -0.030 nan 8.370 nan 0.000 0.500 146 L N 2.480 123.684 121.223 -0.031 0.000 2.515 146 L HA 0.274 4.614 4.340 0.001 0.000 0.281 146 L C 0.052 176.803 176.870 -0.198 0.000 1.131 146 L CA 0.570 55.233 54.840 -0.294 0.000 0.905 146 L CB -0.332 41.578 42.059 -0.247 0.000 1.246 146 L HN 0.165 nan 8.230 nan 0.000 0.463 147 K N 5.018 125.260 120.400 -0.262 0.000 2.385 147 K HA 0.593 4.913 4.320 0.001 0.000 0.248 147 K C -2.482 173.902 176.600 -0.360 0.000 0.955 147 K CA -1.790 54.192 56.287 -0.508 0.000 0.816 147 K CB 1.662 34.011 32.500 -0.251 0.000 1.250 147 K HN 0.044 nan 8.250 nan 0.000 0.434 148 P HA -0.213 nan 4.420 nan 0.000 0.218 148 P C 0.405 177.671 177.300 -0.056 0.000 1.146 148 P CA 1.438 64.445 63.100 -0.154 0.000 0.813 148 P CB 0.224 31.877 31.700 -0.080 0.000 0.778 149 Q N -0.901 118.870 119.800 -0.047 0.000 2.515 149 Q HA 0.015 4.356 4.340 0.001 0.000 0.212 149 Q C 1.377 177.440 176.000 0.105 0.000 0.970 149 Q CA 0.621 56.431 55.803 0.012 0.000 0.941 149 Q CB -0.769 27.963 28.738 -0.009 0.000 0.998 149 Q HN 0.243 nan 8.270 nan 0.000 0.518 150 N N -0.370 118.378 118.700 0.080 0.000 2.203 150 N HA 0.196 4.936 4.740 0.001 0.000 0.207 150 N C -0.755 174.783 175.510 0.047 0.000 1.130 150 N CA 0.099 53.236 53.050 0.146 0.000 0.861 150 N CB 0.841 39.385 38.487 0.095 0.000 1.005 150 N HN 0.221 nan 8.380 nan 0.000 0.507 151 I N 1.895 122.479 120.570 0.022 0.000 2.359 151 I HA 0.246 4.417 4.170 0.001 0.000 0.284 151 I C -0.259 175.869 176.117 0.019 0.000 1.018 151 I CA -0.507 60.787 61.300 -0.009 0.000 1.173 151 I CB 1.265 39.244 38.000 -0.035 0.000 1.326 151 I HN -0.289 nan 8.210 nan 0.000 0.462 152 L N 6.867 128.098 121.223 0.013 0.000 2.371 152 L HA 0.483 4.823 4.340 0.001 0.000 0.272 152 L C -0.393 176.460 176.870 -0.028 0.000 1.124 152 L CA -0.698 54.148 54.840 0.010 0.000 0.816 152 L CB 1.342 43.407 42.059 0.009 0.000 1.129 152 L HN 0.275 nan 8.230 nan 0.000 0.448 153 V N 1.030 120.920 119.914 -0.040 0.000 2.447 153 V HA 0.250 4.371 4.120 0.001 0.000 0.292 153 V C 0.327 176.374 176.094 -0.079 0.000 1.021 153 V CA -0.755 61.492 62.300 -0.088 0.000 0.850 153 V CB 1.688 33.419 31.823 -0.153 0.000 1.005 153 V HN 0.902 nan 8.190 nan 0.000 0.426 154 T N 0.981 115.491 114.554 -0.073 0.000 2.868 154 T HA 0.164 4.515 4.350 0.001 0.000 0.292 154 T C 1.505 176.171 174.700 -0.057 0.000 1.028 154 T CA 0.216 62.286 62.100 -0.049 0.000 1.059 154 T CB 1.297 70.145 68.868 -0.032 0.000 0.991 154 T HN 0.827 nan 8.240 nan 0.000 0.531 155 S N 1.061 116.746 115.700 -0.025 0.000 2.419 155 S HA -0.137 4.333 4.470 0.001 0.000 0.235 155 S C 2.012 176.596 174.600 -0.027 0.000 1.019 155 S CA 1.041 59.233 58.200 -0.014 0.000 0.982 155 S CB -1.040 62.167 63.200 0.011 0.000 0.789 155 S HN 0.733 nan 8.310 nan 0.000 0.490 156 S N 1.093 116.775 115.700 -0.029 0.000 2.447 156 S HA 0.317 4.788 4.470 0.001 0.000 0.233 156 S C 1.632 176.202 174.600 -0.050 0.000 1.006 156 S CA 0.679 58.862 58.200 -0.028 0.000 0.957 156 S CB -0.610 62.578 63.200 -0.020 0.000 0.773 156 S HN 1.208 nan 8.310 nan 0.000 0.507 157 G N 1.100 109.848 108.800 -0.086 0.000 2.138 157 G HA2 -0.233 3.727 3.960 0.001 0.000 0.193 157 G HA3 -0.233 3.727 3.960 0.001 0.000 0.193 157 G C -0.186 174.651 174.900 -0.104 0.000 0.998 157 G CA -0.026 44.996 45.100 -0.131 0.000 0.668 157 G HN 0.545 nan 8.290 nan 0.000 0.516 158 Q N 0.368 120.122 119.800 -0.077 0.000 2.243 158 Q HA 0.606 4.946 4.340 0.001 0.000 0.252 158 Q C 0.181 176.146 176.000 -0.059 0.000 0.909 158 Q CA -0.871 54.900 55.803 -0.053 0.000 0.922 158 Q CB 0.550 29.267 28.738 -0.034 0.000 1.215 158 Q HN 0.180 nan 8.270 nan 0.000 0.427 159 I N 3.859 124.403 120.570 -0.044 0.000 2.342 159 I HA 0.299 4.470 4.170 0.001 0.000 0.291 159 I C -0.382 175.714 176.117 -0.035 0.000 1.010 159 I CA -0.080 61.194 61.300 -0.043 0.000 1.308 159 I CB 1.051 39.029 38.000 -0.037 0.000 1.400 159 I HN 0.658 nan 8.210 nan 0.000 0.488 160 K N 6.795 127.171 120.400 -0.040 0.000 2.613 160 K HA 0.485 4.806 4.320 0.001 0.000 0.248 160 K C -0.959 175.607 176.600 -0.056 0.000 0.959 160 K CA -0.596 55.666 56.287 -0.042 0.000 0.855 160 K CB 2.065 34.540 32.500 -0.041 0.000 1.143 160 K HN 0.430 nan 8.250 nan 0.000 0.437 161 L N 3.030 124.215 121.223 -0.062 0.000 2.462 161 L HA 0.258 4.598 4.340 0.001 0.000 0.272 161 L C 0.498 177.314 176.870 -0.091 0.000 1.166 161 L CA -0.029 54.773 54.840 -0.063 0.000 0.880 161 L CB 0.452 42.482 42.059 -0.047 0.000 1.142 161 L HN 0.691 nan 8.230 nan 0.000 0.473 162 A N 2.880 125.629 122.820 -0.117 0.000 2.392 162 A HA 0.711 5.032 4.320 0.001 0.000 0.283 162 A C -0.785 176.682 177.584 -0.195 0.000 1.197 162 A CA -0.334 51.494 52.037 -0.348 0.000 0.895 162 A CB 1.489 20.099 19.000 -0.650 0.000 1.400 162 A HN 0.658 nan 8.150 nan 0.000 0.461 163 D N -1.570 118.538 120.400 -0.486 0.000 3.117 163 D HA 0.249 4.890 4.640 0.001 0.000 0.241 163 D C -0.747 175.480 176.300 -0.122 0.000 1.385 163 D CA -0.246 53.652 54.000 -0.170 0.000 0.855 163 D CB -0.576 40.057 40.800 -0.277 0.000 1.498 163 D HN 0.193 nan 8.370 nan 0.000 0.584 164 F N 1.015 120.997 119.950 0.053 0.000 2.558 164 F HA 0.237 4.765 4.527 0.001 0.000 0.298 164 F C 2.365 178.252 175.800 0.145 0.000 1.119 164 F CA 0.733 58.773 58.000 0.067 0.000 1.451 164 F CB 0.238 39.228 39.000 -0.016 0.000 1.091 164 F HN 0.481 nan 8.300 nan 0.000 0.563 165 G N 1.042 109.990 108.800 0.246 0.000 2.155 165 G HA2 -0.306 3.654 3.960 0.001 0.000 0.257 165 G HA3 -0.306 3.654 3.960 0.001 0.000 0.257 165 G C 0.085 174.941 174.900 -0.074 0.000 0.983 165 G CA -0.029 44.995 45.100 -0.126 0.000 0.676 165 G HN 0.300 nan 8.290 nan 0.000 0.528 166 L N 0.667 121.909 121.223 0.030 0.000 2.257 166 L HA 0.688 5.028 4.340 0.001 0.000 0.290 166 L C 0.886 177.735 176.870 -0.035 0.000 1.044 166 L CA -0.338 54.486 54.840 -0.027 0.000 0.810 166 L CB 1.401 43.427 42.059 -0.055 0.000 1.193 166 L HN 0.274 nan 8.230 nan 0.000 0.425 167 A N 4.921 127.708 122.820 -0.054 0.000 2.316 167 A HA 0.610 4.930 4.320 0.001 0.000 0.284 167 A C -0.172 177.376 177.584 -0.060 0.000 1.115 167 A CA -0.461 51.544 52.037 -0.053 0.000 0.812 167 A CB 0.790 19.756 19.000 -0.058 0.000 1.064 167 A HN 0.833 nan 8.150 nan 0.000 0.489 168 R N 2.069 122.530 120.500 -0.065 0.000 2.534 168 R HA 0.632 4.972 4.340 0.001 0.000 0.301 168 R C -1.487 174.761 176.300 -0.086 0.000 0.961 168 R CA -0.547 55.513 56.100 -0.066 0.000 0.871 168 R CB 0.913 31.183 30.300 -0.050 0.000 1.170 168 R HN 0.702 nan 8.270 nan 0.000 0.446 169 I N 4.056 124.581 120.570 -0.074 0.000 2.392 169 I HA 0.280 4.451 4.170 0.001 0.000 0.295 169 I C -0.912 175.161 176.117 -0.073 0.000 0.985 169 I CA -0.971 60.278 61.300 -0.084 0.000 1.221 169 I CB 1.429 39.385 38.000 -0.072 0.000 1.366 169 I HN 0.597 nan 8.210 nan 0.000 0.467 170 Y N 4.757 124.914 120.300 -0.238 0.000 2.364 170 Y HA 0.456 5.006 4.550 0.001 0.000 0.340 170 Y C -0.549 175.187 175.900 -0.272 0.000 0.975 170 Y CA -0.490 57.456 58.100 -0.257 0.000 1.089 170 Y CB 1.750 39.987 38.460 -0.372 0.000 1.192 170 Y HN 0.483 nan 8.280 nan 0.000 0.454 171 S N 6.640 121.781 115.700 -0.932 0.000 2.433 171 S HA 0.432 4.903 4.470 0.001 0.000 0.310 171 S C -1.060 173.108 174.600 -0.721 0.000 1.097 171 S CA -0.526 57.326 58.200 -0.580 0.000 1.103 171 S CB 0.054 63.075 63.200 -0.299 0.000 0.992 171 S HN 0.542 nan 8.310 nan 0.000 0.469 172 F N 4.144 124.029 119.950 -0.109 0.000 2.504 172 F HA 0.103 4.631 4.527 0.001 0.000 0.369 172 F C 2.142 177.948 175.800 0.009 0.000 1.082 172 F CA -0.341 57.701 58.000 0.069 0.000 1.216 172 F CB 0.714 39.832 39.000 0.196 0.000 1.108 172 F HN 0.614 nan 8.300 nan 0.000 0.554 173 Q N 3.674 123.581 119.800 0.178 0.000 1.861 173 Q HA -0.275 4.066 4.340 0.001 0.000 0.242 173 Q C 1.748 177.815 176.000 0.112 0.000 1.025 173 Q CA 2.104 57.971 55.803 0.107 0.000 0.886 173 Q CB -0.755 28.051 28.738 0.113 0.000 0.969 173 Q HN 0.751 nan 8.270 nan 0.000 0.418 174 M N 0.865 120.541 119.600 0.126 0.000 2.132 174 M HA -0.029 4.451 4.480 0.001 0.000 0.263 174 M C 2.479 178.832 176.300 0.087 0.000 1.065 174 M CA 1.809 57.163 55.300 0.090 0.000 1.122 174 M CB -0.473 32.175 32.600 0.079 0.000 1.365 174 M HN 0.427 nan 8.290 nan 0.000 0.411 175 A N -0.005 122.885 122.820 0.118 0.000 2.015 175 A HA -0.033 4.288 4.320 0.001 0.000 0.219 175 A C 1.441 179.084 177.584 0.098 0.000 1.163 175 A CA 0.844 52.934 52.037 0.089 0.000 0.646 175 A CB -0.468 18.566 19.000 0.056 0.000 0.806 175 A HN 0.553 nan 8.150 nan 0.000 0.448 176 L N -0.686 120.610 121.223 0.122 0.000 3.634 176 L HA -0.155 4.186 4.340 0.001 0.000 0.423 176 L C -0.293 176.640 176.870 0.105 0.000 1.253 176 L CA 1.198 56.091 54.840 0.089 0.000 0.885 176 L CB -2.289 39.802 42.059 0.054 0.000 1.789 176 L HN 0.409 nan 8.230 nan 0.000 0.904 177 T N -0.673 113.990 114.554 0.182 0.000 2.838 177 T HA 0.944 5.295 4.350 0.001 0.000 0.292 177 T C -0.308 174.578 174.700 0.310 0.000 1.113 177 T CA -0.027 62.197 62.100 0.206 0.000 1.008 177 T CB 2.147 71.132 68.868 0.196 0.000 1.259 177 T HN 0.499 nan 8.240 nan 0.000 0.520 178 S N -0.337 115.528 115.700 0.275 0.000 2.638 178 S HA 0.917 5.388 4.470 0.001 0.000 0.274 178 S C -0.968 173.769 174.600 0.228 0.000 1.157 178 S CA -0.896 57.427 58.200 0.206 0.000 0.826 178 S CB 1.431 64.656 63.200 0.041 0.000 1.139 178 S HN 1.199 nan 8.310 nan 0.000 0.474 179 V N -2.599 117.391 119.914 0.127 0.000 3.216 179 V HA 0.837 4.957 4.120 0.001 0.000 0.302 179 V C -1.123 174.899 176.094 -0.121 0.000 1.286 179 V CA -1.013 61.320 62.300 0.055 0.000 1.048 179 V CB 1.339 33.237 31.823 0.125 0.000 1.081 179 V HN 0.827 nan 8.190 nan 0.000 0.442 180 V N 2.023 121.849 119.914 -0.147 0.000 2.406 180 V HA 0.212 4.333 4.120 0.001 0.000 0.272 180 V C 1.430 177.309 176.094 -0.358 0.000 1.043 180 V CA 0.160 62.349 62.300 -0.185 0.000 0.915 180 V CB 1.156 32.922 31.823 -0.095 0.000 0.988 180 V HN 0.856 nan 8.190 nan 0.000 0.466 181 V N 3.724 123.355 119.914 -0.471 0.000 2.428 181 V HA -0.289 3.832 4.120 0.001 0.000 0.255 181 V C 2.528 178.505 176.094 -0.196 0.000 1.080 181 V CA 2.658 64.550 62.300 -0.679 0.000 1.083 181 V CB -0.913 30.720 31.823 -0.317 0.000 0.665 181 V HN 1.091 nan 8.190 nan 0.000 0.461 182 T N -0.241 114.304 114.554 -0.015 0.000 2.803 182 T HA -0.223 4.127 4.350 0.001 0.000 0.269 182 T C 1.858 176.689 174.700 0.218 0.000 1.052 182 T CA 1.799 64.016 62.100 0.196 0.000 1.136 182 T CB -0.341 68.590 68.868 0.105 0.000 0.864 182 T HN 0.424 nan 8.240 nan 0.000 0.467 183 L N 0.165 121.407 121.223 0.031 0.000 2.089 183 L HA -0.095 4.246 4.340 0.001 0.000 0.213 183 L C 1.762 178.772 176.870 0.234 0.000 1.079 183 L CA 1.845 56.735 54.840 0.083 0.000 0.758 183 L CB -0.815 41.257 42.059 0.021 0.000 0.891 183 L HN 0.429 nan 8.230 nan 0.000 0.433 184 W N -1.103 120.199 121.300 0.004 0.000 2.721 184 W HA -0.086 4.574 4.660 0.001 0.000 0.245 184 W C 1.407 177.609 176.519 -0.529 0.000 1.276 184 W CA 0.535 57.725 57.345 -0.258 0.000 1.342 184 W CB -1.043 28.161 29.460 -0.427 0.000 1.135 184 W HN 0.349 nan 8.180 nan 0.000 0.654 185 Y N -1.248 119.291 120.300 0.399 0.000 2.471 185 Y HA 0.267 4.817 4.550 0.001 0.000 0.249 185 Y C 1.280 177.386 175.900 0.343 0.000 1.116 185 Y CA -0.859 57.462 58.100 0.368 0.000 1.240 185 Y CB -0.255 38.360 38.460 0.258 0.000 1.251 185 Y HN -0.478 nan 8.280 nan 0.000 0.527 186 R N 2.145 122.819 120.500 0.289 0.000 2.484 186 R HA 0.303 4.643 4.340 0.001 0.000 0.293 186 R C 0.332 176.548 176.300 -0.140 0.000 1.023 186 R CA 0.032 56.199 56.100 0.112 0.000 1.037 186 R CB 0.270 30.605 30.300 0.059 0.000 0.951 186 R HN 0.229 nan 8.270 nan 0.000 0.418 187 A N 6.144 128.795 122.820 -0.281 0.000 2.386 187 A HA 0.274 4.594 4.320 0.001 0.000 0.248 187 A C -1.320 175.771 177.584 -0.822 0.000 1.082 187 A CA -1.168 50.372 52.037 -0.828 0.000 0.789 187 A CB 0.149 18.892 19.000 -0.429 0.000 1.025 187 A HN 0.426 nan 8.150 nan 0.000 0.490 188 P HA -0.173 nan 4.420 nan 0.000 0.215 188 P C 0.802 177.638 177.300 -0.773 0.000 1.157 188 P CA 1.711 64.225 63.100 -0.977 0.000 0.868 188 P CB 0.085 30.935 31.700 -1.415 0.000 0.788 189 E N -0.516 119.219 120.200 -0.776 0.000 2.147 189 E HA -0.158 4.192 4.350 0.001 0.000 0.199 189 E C 1.918 178.143 176.600 -0.626 0.000 1.005 189 E CA 1.274 57.292 56.400 -0.636 0.000 0.810 189 E CB -1.518 27.850 29.700 -0.553 0.000 0.736 189 E HN 0.125 nan 8.360 nan 0.000 0.460 190 V N 0.696 120.272 119.914 -0.564 0.000 2.379 190 V HA -0.195 3.926 4.120 0.001 0.000 0.245 190 V C 2.259 178.204 176.094 -0.249 0.000 1.044 190 V CA 1.414 63.439 62.300 -0.459 0.000 1.036 190 V CB -0.598 31.100 31.823 -0.208 0.000 0.664 190 V HN 0.215 nan 8.190 nan 0.000 0.453 191 L N -0.529 120.539 121.223 -0.260 0.000 2.083 191 L HA -0.108 4.232 4.340 0.001 0.000 0.209 191 L C 2.141 178.941 176.870 -0.116 0.000 1.083 191 L CA 1.412 56.158 54.840 -0.157 0.000 0.752 191 L CB -0.375 41.568 42.059 -0.192 0.000 0.899 191 L HN 0.304 nan 8.230 nan 0.000 0.433 192 L N -0.617 120.486 121.223 -0.199 0.000 2.612 192 L HA 0.023 4.364 4.340 0.001 0.000 0.230 192 L C 0.436 177.248 176.870 -0.095 0.000 1.140 192 L CA 0.027 54.796 54.840 -0.118 0.000 0.896 192 L CB -0.273 41.664 42.059 -0.204 0.000 1.065 192 L HN 0.320 nan 8.230 nan 0.000 0.447 193 Q N 0.011 119.743 119.800 -0.114 0.000 2.443 193 Q HA -0.240 4.100 4.340 0.001 0.000 0.337 193 Q C 0.533 176.493 176.000 -0.067 0.000 1.401 193 Q CA 0.583 56.390 55.803 0.007 0.000 0.943 193 Q CB -1.037 27.768 28.738 0.112 0.000 1.177 193 Q HN 0.507 nan 8.270 nan 0.000 0.394 194 S N -0.913 114.595 115.700 -0.320 0.000 4.311 194 S HA 0.487 4.957 4.470 0.001 0.000 0.200 194 S C 0.205 174.593 174.600 -0.352 0.000 1.007 194 S CA 0.176 58.232 58.200 -0.239 0.000 1.754 194 S CB 0.641 63.682 63.200 -0.264 0.000 0.728 194 S HN 0.516 nan 8.310 nan 0.000 0.760 195 S N 0.334 115.824 115.700 -0.351 0.000 2.593 195 S HA 0.396 4.867 4.470 0.001 0.000 0.269 195 S C -0.962 173.327 174.600 -0.519 0.000 1.334 195 S CA -0.147 57.895 58.200 -0.263 0.000 1.015 195 S CB 0.138 63.238 63.200 -0.168 0.000 0.912 195 S HN 0.636 nan 8.310 nan 0.000 0.541 196 Y N -0.376 119.879 120.300 -0.075 0.000 2.696 196 Y HA 0.524 5.074 4.550 0.001 0.000 0.255 196 Y C 0.920 176.786 175.900 -0.057 0.000 1.103 196 Y CA -0.565 57.495 58.100 -0.065 0.000 1.126 196 Y CB -0.367 38.065 38.460 -0.046 0.000 1.197 196 Y HN 0.947 nan 8.280 nan 0.000 0.574 197 A N -0.095 122.730 122.820 0.007 0.000 2.327 197 A HA 0.195 4.516 4.320 0.001 0.000 0.255 197 A C 1.835 179.384 177.584 -0.060 0.000 1.099 197 A CA 0.614 52.636 52.037 -0.025 0.000 0.801 197 A CB 0.143 19.112 19.000 -0.052 0.000 1.062 197 A HN 0.377 nan 8.150 nan 0.000 0.496 198 T N 0.179 114.660 114.554 -0.122 0.000 2.714 198 T HA -0.120 4.231 4.350 0.001 0.000 0.268 198 T C -0.575 173.996 174.700 -0.215 0.000 1.036 198 T CA 2.441 64.381 62.100 -0.267 0.000 1.148 198 T CB -1.160 67.431 68.868 -0.462 0.000 0.856 198 T HN 0.522 nan 8.240 nan 0.000 0.462 199 P HA -0.007 nan 4.420 nan 0.000 0.219 199 P C 1.656 178.981 177.300 0.043 0.000 1.146 199 P CA 0.333 63.417 63.100 -0.026 0.000 0.808 199 P CB -0.176 31.508 31.700 -0.028 0.000 0.779 200 V N 0.665 120.585 119.914 0.010 0.000 2.277 200 V HA -0.321 3.800 4.120 0.001 0.000 0.253 200 V C 1.906 178.093 176.094 0.156 0.000 1.067 200 V CA 2.353 64.681 62.300 0.047 0.000 1.047 200 V CB -1.008 30.829 31.823 0.024 0.000 0.649 200 V HN 0.175 nan 8.190 nan 0.000 0.447 201 D N -0.730 119.773 120.400 0.171 0.000 2.219 201 D HA -0.090 4.551 4.640 0.001 0.000 0.205 201 D C 2.036 178.455 176.300 0.199 0.000 0.970 201 D CA 0.975 55.102 54.000 0.213 0.000 0.851 201 D CB -0.113 40.864 40.800 0.294 0.000 0.943 201 D HN 0.400 nan 8.370 nan 0.000 0.488 202 L N -0.069 121.274 121.223 0.199 0.000 2.093 202 L HA -0.097 4.243 4.340 0.001 0.000 0.208 202 L C 2.497 179.453 176.870 0.144 0.000 1.085 202 L CA 0.679 55.610 54.840 0.151 0.000 0.755 202 L CB -0.291 41.847 42.059 0.133 0.000 0.904 202 L HN 0.209 nan 8.230 nan 0.000 0.435 203 W N 0.817 122.147 121.300 0.050 0.000 2.363 203 W HA -0.193 4.467 4.660 0.001 0.000 0.296 203 W C 2.302 178.893 176.519 0.119 0.000 1.212 203 W CA 1.816 59.196 57.345 0.057 0.000 1.260 203 W CB -0.149 29.309 29.460 -0.002 0.000 1.131 203 W HN 0.134 nan 8.180 nan 0.000 0.530 204 S N 0.686 116.573 115.700 0.311 0.000 2.387 204 S HA -0.153 4.317 4.470 0.001 0.000 0.226 204 S C 1.898 176.593 174.600 0.158 0.000 1.026 204 S CA 1.430 59.808 58.200 0.297 0.000 0.972 204 S CB -0.630 62.739 63.200 0.281 0.000 0.814 204 S HN 0.099 nan 8.310 nan 0.000 0.477 205 V N 1.997 121.962 119.914 0.084 0.000 2.332 205 V HA -0.193 3.927 4.120 0.001 0.000 0.248 205 V C 2.656 178.791 176.094 0.068 0.000 1.055 205 V CA 2.016 64.343 62.300 0.045 0.000 1.038 205 V CB -1.592 30.234 31.823 0.006 0.000 0.651 205 V HN 0.585 nan 8.190 nan 0.000 0.450 206 G N -1.161 107.632 108.800 -0.010 0.000 2.440 206 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 206 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 206 G C 1.725 176.611 174.900 -0.024 0.000 1.154 206 G CA 1.385 46.456 45.100 -0.047 0.000 0.767 206 G HN 0.548 nan 8.290 nan 0.000 0.552 207 C N 0.337 119.614 119.300 -0.038 0.000 2.446 207 C HA 0.083 4.544 4.460 0.001 0.000 0.277 207 C C 2.847 177.954 174.990 0.196 0.000 1.275 207 C CA 0.413 59.472 59.018 0.069 0.000 1.727 207 C CB -0.965 26.914 27.740 0.230 0.000 2.010 207 C HN 0.466 nan 8.230 nan 0.000 0.486 208 I N -0.011 120.715 120.570 0.260 0.000 2.252 208 I HA -0.217 3.953 4.170 0.001 0.000 0.245 208 I C 2.444 178.713 176.117 0.252 0.000 1.102 208 I CA 1.693 63.131 61.300 0.229 0.000 1.385 208 I CB -0.642 37.437 38.000 0.131 0.000 1.064 208 I HN 0.353 nan 8.210 nan 0.000 0.414 209 F N 1.928 121.914 119.950 0.060 0.000 2.065 209 F HA -0.372 4.155 4.527 0.001 0.000 0.298 209 F C 2.640 178.546 175.800 0.176 0.000 1.112 209 F CA 1.515 59.567 58.000 0.087 0.000 1.212 209 F CB -0.013 39.006 39.000 0.032 0.000 0.975 209 F HN 0.060 nan 8.300 nan 0.000 0.476 210 A N -0.340 122.519 122.820 0.066 0.000 1.978 210 A HA -0.282 4.038 4.320 0.001 0.000 0.220 210 A C 2.017 179.634 177.584 0.056 0.000 1.170 210 A CA 1.901 53.900 52.037 -0.063 0.000 0.636 210 A CB -0.932 17.958 19.000 -0.183 0.000 0.810 210 A HN 0.636 nan 8.150 nan 0.000 0.448 211 E N -0.730 119.517 120.200 0.079 0.000 2.204 211 E HA -0.119 4.232 4.350 0.001 0.000 0.194 211 E C 1.960 178.604 176.600 0.073 0.000 0.989 211 E CA 0.840 57.286 56.400 0.077 0.000 0.824 211 E CB -0.177 29.604 29.700 0.134 0.000 0.756 211 E HN 0.670 nan 8.360 nan 0.000 0.477 212 M N -0.386 119.257 119.600 0.072 0.000 2.159 212 M HA -0.145 4.335 4.480 0.001 0.000 0.263 212 M C 1.553 177.754 176.300 -0.165 0.000 1.063 212 M CA 1.347 56.624 55.300 -0.040 0.000 1.110 212 M CB -0.190 32.376 32.600 -0.057 0.000 1.374 212 M HN 0.165 nan 8.290 nan 0.000 0.411 213 F N -0.008 119.914 119.950 -0.048 0.000 2.118 213 F HA -0.079 4.448 4.527 0.001 0.000 0.293 213 F C 2.509 178.273 175.800 -0.059 0.000 1.102 213 F CA 1.267 59.226 58.000 -0.068 0.000 1.247 213 F CB -0.532 38.384 39.000 -0.139 0.000 1.017 213 F HN -0.026 nan 8.300 nan 0.000 0.475 214 R N 0.041 120.621 120.500 0.133 0.000 2.115 214 R HA -0.035 4.305 4.340 0.001 0.000 0.230 214 R C 0.614 176.922 176.300 0.014 0.000 1.111 214 R CA 0.824 56.952 56.100 0.045 0.000 0.976 214 R CB -0.325 29.975 30.300 0.001 0.000 0.870 214 R HN 0.101 nan 8.270 nan 0.000 0.445 215 R N 0.044 120.549 120.500 0.009 0.000 3.863 215 R HA -0.199 4.142 4.340 0.001 0.000 0.313 215 R C -0.584 175.714 176.300 -0.004 0.000 1.202 215 R CA 1.248 57.343 56.100 -0.008 0.000 0.852 215 R CB -1.330 28.950 30.300 -0.032 0.000 1.292 215 R HN 0.223 nan 8.270 nan 0.000 0.519 216 K N -0.301 120.094 120.400 -0.008 0.000 2.542 216 K HA 0.398 4.718 4.320 0.001 0.000 0.259 216 K C -2.948 173.611 176.600 -0.069 0.000 0.932 216 K CA -2.225 54.041 56.287 -0.036 0.000 0.820 216 K CB 2.120 34.591 32.500 -0.049 0.000 1.345 216 K HN -0.311 nan 8.250 nan 0.000 0.432 217 P HA 0.004 nan 4.420 nan 0.000 0.269 217 P C 0.048 177.151 177.300 -0.327 0.000 1.209 217 P CA -0.484 62.505 63.100 -0.185 0.000 0.776 217 P CB 0.628 32.165 31.700 -0.271 0.000 0.876 218 L N 3.553 124.542 121.223 -0.391 0.000 2.034 218 L HA 0.166 4.507 4.340 0.001 0.000 0.203 218 L C 0.396 176.844 176.870 -0.703 0.000 1.074 218 L CA 1.645 56.107 54.840 -0.629 0.000 0.748 218 L CB -0.538 40.988 42.059 -0.889 0.000 0.905 218 L HN 0.236 nan 8.230 nan 0.000 0.439 219 F N 0.901 120.648 119.950 -0.338 0.000 2.311 219 F HA 0.422 4.949 4.527 0.001 0.000 0.371 219 F C 0.435 175.887 175.800 -0.580 0.000 1.083 219 F CA -0.645 57.156 58.000 -0.331 0.000 1.113 219 F CB 0.365 39.278 39.000 -0.146 0.000 1.349 219 F HN -0.208 nan 8.300 nan 0.000 0.470 220 R N 2.423 122.584 120.500 -0.566 0.000 3.657 220 R HA 0.230 4.570 4.340 0.001 0.000 0.220 220 R C 0.674 176.886 176.300 -0.147 0.000 1.548 220 R CA -0.491 54.962 56.100 -1.077 0.000 1.465 220 R CB 0.292 30.004 30.300 -0.981 0.000 1.330 220 R HN 0.752 nan 8.270 nan 0.000 0.707 221 G N -0.199 108.694 108.800 0.155 0.000 2.569 221 G HA2 0.049 4.009 3.960 0.001 0.000 0.249 221 G HA3 0.049 4.009 3.960 0.001 0.000 0.249 221 G C 0.441 175.631 174.900 0.484 0.000 1.216 221 G CA -0.475 44.799 45.100 0.289 0.000 0.845 221 G HN 0.357 nan 8.290 nan 0.000 0.568 222 S N -0.839 114.948 115.700 0.145 0.000 2.523 222 S HA 0.312 4.782 4.470 0.001 0.000 0.217 222 S C 0.843 175.529 174.600 0.142 0.000 0.996 222 S CA 0.285 58.527 58.200 0.071 0.000 0.921 222 S CB 0.109 63.118 63.200 -0.318 0.000 0.829 222 S HN 1.116 nan 8.310 nan 0.000 0.495 223 S N 0.929 116.708 115.700 0.131 0.000 2.683 223 S HA 0.293 4.763 4.470 0.001 0.000 0.269 223 S C -0.586 174.074 174.600 0.100 0.000 1.165 223 S CA -0.321 57.940 58.200 0.101 0.000 0.840 223 S CB 0.589 63.826 63.200 0.062 0.000 1.169 223 S HN 0.060 nan 8.310 nan 0.000 0.490 224 D N 0.163 120.609 120.400 0.078 0.000 2.289 224 D HA 0.017 4.657 4.640 0.001 0.000 0.207 224 D C 1.616 177.964 176.300 0.080 0.000 0.966 224 D CA 0.875 54.916 54.000 0.068 0.000 0.868 224 D CB -0.275 40.555 40.800 0.049 0.000 0.943 224 D HN 0.364 nan 8.370 nan 0.000 0.514 225 V N 0.348 120.317 119.914 0.091 0.000 2.788 225 V HA -0.095 4.025 4.120 0.001 0.000 0.251 225 V C 1.682 177.860 176.094 0.139 0.000 1.068 225 V CA 1.707 64.089 62.300 0.136 0.000 1.090 225 V CB -0.057 31.811 31.823 0.075 0.000 0.710 225 V HN -0.019 nan 8.190 nan 0.000 0.467 226 D N -0.493 119.957 120.400 0.083 0.000 2.123 226 D HA -0.179 4.461 4.640 0.001 0.000 0.200 226 D C 2.081 178.417 176.300 0.060 0.000 0.976 226 D CA 1.577 55.613 54.000 0.060 0.000 0.831 226 D CB -0.034 40.781 40.800 0.026 0.000 0.974 226 D HN 0.499 nan 8.370 nan 0.000 0.469 227 Q N 0.215 120.058 119.800 0.070 0.000 2.061 227 Q HA -0.070 4.270 4.340 0.001 0.000 0.204 227 Q C 2.366 178.335 176.000 -0.051 0.000 0.984 227 Q CA 1.251 57.080 55.803 0.043 0.000 0.846 227 Q CB -0.611 28.172 28.738 0.075 0.000 0.902 227 Q HN 0.362 nan 8.270 nan 0.000 0.421 228 L N -0.654 120.553 121.223 -0.027 0.000 2.043 228 L HA -0.208 4.133 4.340 0.001 0.000 0.212 228 L C 2.181 178.983 176.870 -0.113 0.000 1.075 228 L CA 1.496 56.276 54.840 -0.099 0.000 0.752 228 L CB -0.853 41.213 42.059 0.012 0.000 0.891 228 L HN 0.518 nan 8.230 nan 0.000 0.432 229 G N -0.817 108.010 108.800 0.045 0.000 2.402 229 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 229 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 229 G C 1.584 176.473 174.900 -0.018 0.000 1.162 229 G CA 0.214 45.350 45.100 0.060 0.000 0.777 229 G HN 0.152 nan 8.290 nan 0.000 0.539 230 K N 0.362 120.744 120.400 -0.030 0.000 2.152 230 K HA -0.001 4.320 4.320 0.001 0.000 0.206 230 K C 2.332 178.870 176.600 -0.104 0.000 1.048 230 K CA 0.663 56.938 56.287 -0.021 0.000 0.933 230 K CB -0.347 32.167 32.500 0.024 0.000 0.721 230 K HN 0.423 nan 8.250 nan 0.000 0.447 231 I N 0.635 121.001 120.570 -0.340 0.000 2.235 231 I HA -0.216 3.954 4.170 0.001 0.000 0.241 231 I C 2.110 178.108 176.117 -0.198 0.000 1.085 231 I CA 0.839 61.776 61.300 -0.605 0.000 1.378 231 I CB -0.234 37.414 38.000 -0.586 0.000 1.076 231 I HN 0.001 nan 8.210 nan 0.000 0.415 232 L N 0.312 121.453 121.223 -0.136 0.000 2.362 232 L HA -0.185 4.156 4.340 0.001 0.000 0.219 232 L C 1.826 178.696 176.870 -0.001 0.000 1.134 232 L CA 0.755 55.553 54.840 -0.069 0.000 0.807 232 L CB -0.693 41.286 42.059 -0.134 0.000 0.927 232 L HN 0.242 nan 8.230 nan 0.000 0.447 233 D N -0.259 120.147 120.400 0.010 0.000 2.144 233 D HA -0.119 4.522 4.640 0.001 0.000 0.200 233 D C 2.264 178.604 176.300 0.067 0.000 0.978 233 D CA 1.048 55.078 54.000 0.050 0.000 0.833 233 D CB 0.080 40.903 40.800 0.039 0.000 0.961 233 D HN 0.100 nan 8.370 nan 0.000 0.470 234 V N 1.365 121.318 119.914 0.066 0.000 2.326 234 V HA -0.088 4.032 4.120 0.001 0.000 0.238 234 V C 2.419 178.599 176.094 0.144 0.000 1.038 234 V CA 1.103 63.465 62.300 0.103 0.000 1.032 234 V CB -0.453 31.426 31.823 0.093 0.000 0.675 234 V HN 0.207 nan 8.190 nan 0.000 0.467 235 I N -0.490 120.167 120.570 0.146 0.000 3.001 235 I HA 0.397 4.568 4.170 0.001 0.000 0.268 235 I C 1.010 177.177 176.117 0.084 0.000 1.267 235 I CA 0.892 62.272 61.300 0.133 0.000 1.472 235 I CB -0.932 37.177 38.000 0.182 0.000 1.089 235 I HN 0.399 nan 8.210 nan 0.000 0.468 236 G N 1.767 110.602 108.800 0.058 0.000 2.705 236 G HA2 -0.181 3.780 3.960 0.001 0.000 0.686 236 G HA3 -0.181 3.780 3.960 0.001 0.000 0.686 236 G C -0.904 173.985 174.900 -0.019 0.000 1.285 236 G CA -0.368 44.750 45.100 0.031 0.000 0.800 236 G HN 0.382 nan 8.290 nan 0.000 0.611 237 L N 2.809 124.016 121.223 -0.027 0.000 2.513 237 L HA 0.498 4.839 4.340 0.001 0.000 0.272 237 L C -1.213 175.599 176.870 -0.096 0.000 1.187 237 L CA -0.811 53.986 54.840 -0.072 0.000 0.895 237 L CB 0.057 42.089 42.059 -0.046 0.000 1.147 237 L HN 0.520 nan 8.230 nan 0.000 0.483 238 P HA 0.265 nan 4.420 nan 0.000 0.272 238 P C -0.365 176.900 177.300 -0.059 0.000 1.240 238 P CA -0.369 62.621 63.100 -0.184 0.000 0.791 238 P CB 0.502 31.884 31.700 -0.530 0.000 0.978 239 G N 0.282 109.072 108.800 -0.017 0.000 2.537 239 G HA2 0.081 4.042 3.960 0.001 0.000 0.273 239 G HA3 0.081 4.042 3.960 0.001 0.000 0.273 239 G C 0.828 175.754 174.900 0.042 0.000 1.189 239 G CA -0.166 44.938 45.100 0.007 0.000 0.881 239 G HN 0.416 nan 8.290 nan 0.000 0.535 240 E N -0.178 120.038 120.200 0.027 0.000 2.136 240 E HA -0.239 4.111 4.350 0.001 0.000 0.202 240 E C 2.126 178.780 176.600 0.090 0.000 1.019 240 E CA 2.040 58.467 56.400 0.045 0.000 0.819 240 E CB -0.071 29.638 29.700 0.015 0.000 0.739 240 E HN 0.747 nan 8.360 nan 0.000 0.458 241 E N -0.521 119.721 120.200 0.069 0.000 2.153 241 E HA -0.180 4.171 4.350 0.001 0.000 0.194 241 E C 0.639 177.298 176.600 0.097 0.000 0.988 241 E CA 1.320 57.763 56.400 0.073 0.000 0.811 241 E CB 0.041 29.772 29.700 0.051 0.000 0.746 241 E HN 0.279 nan 8.360 nan 0.000 0.466 242 D N -0.628 119.839 120.400 0.113 0.000 2.349 242 D HA -0.041 4.599 4.640 0.001 0.000 0.214 242 D C -0.123 176.307 176.300 0.215 0.000 1.063 242 D CA 0.032 54.117 54.000 0.141 0.000 0.847 242 D CB -0.013 40.857 40.800 0.117 0.000 0.933 242 D HN 0.235 nan 8.370 nan 0.000 0.513 243 W N 2.562 123.886 121.300 0.041 0.000 2.381 243 W HA 0.277 4.937 4.660 0.001 0.000 0.329 243 W C -2.487 174.097 176.519 0.109 0.000 1.157 243 W CA -2.018 55.386 57.345 0.098 0.000 1.240 243 W CB 1.010 30.458 29.460 -0.020 0.000 1.199 243 W HN -0.221 nan 8.180 nan 0.000 0.579 244 P HA 0.093 nan 4.420 nan 0.000 0.267 244 P C -0.329 177.076 177.300 0.176 0.000 1.205 244 P CA 0.456 63.568 63.100 0.019 0.000 0.765 244 P CB 0.488 32.100 31.700 -0.147 0.000 0.828 245 R N 2.415 122.983 120.500 0.114 0.000 2.539 245 R HA 0.098 4.438 4.340 0.001 0.000 0.275 245 R C -0.165 176.193 176.300 0.097 0.000 1.077 245 R CA -0.257 55.912 56.100 0.116 0.000 1.097 245 R CB 0.089 30.434 30.300 0.074 0.000 1.018 245 R HN 0.540 nan 8.270 nan 0.000 0.483 246 D N 0.324 120.783 120.400 0.098 0.000 2.812 246 D HA -0.147 4.494 4.640 0.001 0.000 0.237 246 D C -1.118 175.234 176.300 0.086 0.000 1.162 246 D CA 0.713 54.760 54.000 0.078 0.000 0.740 246 D CB -0.752 40.080 40.800 0.053 0.000 1.000 246 D HN 0.066 nan 8.370 nan 0.000 0.416 247 V N 0.066 120.056 119.914 0.126 0.000 2.823 247 V HA 0.640 4.761 4.120 0.001 0.000 0.312 247 V C 1.346 177.526 176.094 0.143 0.000 1.072 247 V CA -0.022 62.358 62.300 0.133 0.000 0.937 247 V CB 2.051 33.976 31.823 0.170 0.000 1.013 247 V HN 0.302 nan 8.190 nan 0.000 0.430 248 A N 4.728 127.616 122.820 0.114 0.000 2.024 248 A HA 0.037 4.358 4.320 0.001 0.000 0.220 248 A C 0.787 178.438 177.584 0.112 0.000 1.164 248 A CA 1.358 53.451 52.037 0.094 0.000 0.643 248 A CB -0.270 18.774 19.000 0.072 0.000 0.806 248 A HN 0.581 nan 8.150 nan 0.000 0.451 249 L N 1.525 122.869 121.223 0.202 0.000 2.324 249 L HA 0.308 4.648 4.340 0.001 0.000 0.274 249 L C -2.395 174.709 176.870 0.391 0.000 1.012 249 L CA -2.189 52.800 54.840 0.249 0.000 0.859 249 L CB 1.954 44.225 42.059 0.353 0.000 1.224 249 L HN 0.116 nan 8.230 nan 0.000 0.429 250 P HA 0.084 nan 4.420 nan 0.000 0.274 250 P C 0.331 177.287 177.300 -0.574 0.000 1.237 250 P CA -0.477 62.550 63.100 -0.121 0.000 0.793 250 P CB 1.324 32.952 31.700 -0.120 0.000 0.977 251 R N 1.439 121.148 120.500 -1.317 0.000 2.103 251 R HA -0.227 4.114 4.340 0.001 0.000 0.242 251 R C 2.390 178.312 176.300 -0.630 0.000 1.142 251 R CA 2.441 57.590 56.100 -1.584 0.000 0.960 251 R CB -0.461 29.207 30.300 -1.053 0.000 0.858 251 R HN 0.568 nan 8.270 nan 0.000 0.439 252 Q N -0.785 118.774 119.800 -0.401 0.000 2.234 252 Q HA -0.115 4.225 4.340 0.001 0.000 0.206 252 Q C 1.848 177.716 176.000 -0.221 0.000 0.980 252 Q CA 1.436 57.100 55.803 -0.232 0.000 0.869 252 Q CB -0.308 28.327 28.738 -0.172 0.000 0.912 252 Q HN 0.349 nan 8.270 nan 0.000 0.436 253 A N 0.591 123.236 122.820 -0.291 0.000 2.131 253 A HA -0.024 4.296 4.320 0.001 0.000 0.220 253 A C 0.031 177.183 177.584 -0.720 0.000 1.158 253 A CA 0.607 52.354 52.037 -0.483 0.000 0.665 253 A CB -0.305 18.335 19.000 -0.600 0.000 0.795 253 A HN 0.351 nan 8.150 nan 0.000 0.460 254 F N 0.308 120.101 119.950 -0.261 0.000 2.460 254 F HA 0.441 4.969 4.527 0.001 0.000 0.341 254 F C 0.653 176.307 175.800 -0.243 0.000 1.130 254 F CA -1.553 56.277 58.000 -0.283 0.000 0.962 254 F CB 0.526 39.395 39.000 -0.217 0.000 1.171 254 F HN 0.317 nan 8.300 nan 0.000 0.436 255 H N -0.596 118.498 119.070 0.040 0.000 2.830 255 H HA 0.247 4.804 4.556 0.001 0.000 0.382 255 H C 0.322 175.664 175.328 0.023 0.000 1.423 255 H CA -1.156 54.895 56.048 0.006 0.000 1.464 255 H CB -0.398 29.359 29.762 -0.007 0.000 1.495 255 H HN 0.526 nan 8.280 nan 0.000 0.617 256 S N 0.659 116.503 115.700 0.240 0.000 2.702 256 S HA 0.030 4.500 4.470 0.001 0.000 0.314 256 S C -0.285 174.429 174.600 0.191 0.000 1.244 256 S CA -0.406 57.878 58.200 0.140 0.000 1.058 256 S CB -0.120 63.114 63.200 0.057 0.000 0.783 256 S HN 0.578 nan 8.310 nan 0.000 0.503 257 K N 2.689 123.158 120.400 0.115 0.000 2.463 257 K HA 0.324 4.645 4.320 0.001 0.000 0.255 257 K C 1.009 177.646 176.600 0.062 0.000 0.942 257 K CA -0.418 55.931 56.287 0.103 0.000 0.814 257 K CB 1.915 34.460 32.500 0.076 0.000 1.122 257 K HN 0.775 nan 8.250 nan 0.000 0.425 258 S N 2.169 117.907 115.700 0.063 0.000 2.455 258 S HA 0.169 4.640 4.470 0.001 0.000 0.199 258 S C 0.540 175.171 174.600 0.053 0.000 1.169 258 S CA 0.647 58.877 58.200 0.050 0.000 1.503 258 S CB -0.176 63.054 63.200 0.049 0.000 0.960 258 S HN 0.867 nan 8.310 nan 0.000 0.385 259 A N 0.071 122.932 122.820 0.069 0.000 1.453 259 A HA 0.296 4.617 4.320 0.001 0.000 0.223 259 A C -0.593 177.047 177.584 0.094 0.000 1.835 259 A CA -0.759 51.326 52.037 0.079 0.000 1.751 259 A CB -1.240 17.795 19.000 0.059 0.000 0.437 259 A HN 0.524 nan 8.150 nan 0.000 0.808 260 Q N 2.582 122.467 119.800 0.140 0.000 2.395 260 Q HA 0.312 4.653 4.340 0.001 0.000 0.271 260 Q C -1.917 174.169 176.000 0.142 0.000 1.026 260 Q CA -0.961 54.938 55.803 0.160 0.000 0.900 260 Q CB 0.629 29.551 28.738 0.307 0.000 1.266 260 Q HN 0.582 nan 8.270 nan 0.000 0.430 261 P HA -0.084 nan 4.420 nan 0.000 0.264 261 P C 0.342 177.648 177.300 0.011 0.000 1.229 261 P CA 0.104 63.207 63.100 0.005 0.000 0.780 261 P CB 0.559 32.228 31.700 -0.051 0.000 0.808 262 I N 4.793 125.398 120.570 0.058 0.000 2.181 262 I HA -0.325 3.846 4.170 0.001 0.000 0.247 262 I C 2.177 178.286 176.117 -0.013 0.000 1.081 262 I CA 1.898 63.253 61.300 0.092 0.000 1.340 262 I CB -0.539 37.463 38.000 0.004 0.000 1.036 262 I HN 0.441 nan 8.210 nan 0.000 0.417 263 E N 0.970 121.098 120.200 -0.120 0.000 2.331 263 E HA -0.336 4.014 4.350 0.001 0.000 0.199 263 E C 2.034 178.484 176.600 -0.249 0.000 1.008 263 E CA 1.596 57.884 56.400 -0.187 0.000 0.843 263 E CB -0.900 28.698 29.700 -0.171 0.000 0.761 263 E HN 0.677 nan 8.360 nan 0.000 0.507 264 K N 0.086 120.263 120.400 -0.371 0.000 2.280 264 K HA -0.123 4.198 4.320 0.001 0.000 0.202 264 K C 1.049 177.128 176.600 -0.869 0.000 1.047 264 K CA 1.433 57.319 56.287 -0.669 0.000 0.942 264 K CB -0.059 31.883 32.500 -0.931 0.000 0.739 264 K HN 0.181 nan 8.250 nan 0.000 0.457 265 F N -1.096 118.781 119.950 -0.121 0.000 2.619 265 F HA 0.157 4.684 4.527 0.001 0.000 0.281 265 F C 0.705 176.403 175.800 -0.169 0.000 1.065 265 F CA -0.617 57.299 58.000 -0.140 0.000 1.304 265 F CB 0.543 39.444 39.000 -0.164 0.000 1.059 265 F HN -0.322 nan 8.300 nan 0.000 0.648 266 V N 1.735 121.622 119.914 -0.045 0.000 2.056 266 V HA 0.086 4.206 4.120 0.001 0.000 0.267 266 V C 0.677 176.630 176.094 -0.236 0.000 1.535 266 V CA -0.238 61.952 62.300 -0.182 0.000 1.475 266 V CB -0.782 30.833 31.823 -0.346 0.000 1.441 266 V HN 0.220 nan 8.190 nan 0.000 0.500 267 T N 2.014 116.491 114.554 -0.129 0.000 2.933 267 T HA 0.026 4.377 4.350 0.001 0.000 0.306 267 T C 0.982 175.630 174.700 -0.086 0.000 1.045 267 T CA 1.355 63.388 62.100 -0.111 0.000 1.143 267 T CB -0.263 68.569 68.868 -0.061 0.000 1.003 267 T HN 0.980 nan 8.240 nan 0.000 0.540 268 D N 1.757 122.101 120.400 -0.094 0.000 3.077 268 D HA -0.175 4.466 4.640 0.001 0.000 0.212 268 D C 0.113 176.365 176.300 -0.080 0.000 1.125 268 D CA 1.062 55.041 54.000 -0.036 0.000 0.970 268 D CB -1.607 39.227 40.800 0.057 0.000 1.110 268 D HN 0.696 nan 8.370 nan 0.000 0.419 269 I N 0.597 120.952 120.570 -0.358 0.000 3.138 269 I HA 0.169 4.340 4.170 0.001 0.000 0.288 269 I C 0.695 176.667 176.117 -0.242 0.000 1.148 269 I CA -0.077 60.835 61.300 -0.646 0.000 1.315 269 I CB 0.464 37.805 38.000 -1.099 0.000 1.426 269 I HN 0.156 nan 8.210 nan 0.000 0.615 270 D N 3.912 124.240 120.400 -0.120 0.000 2.442 270 D HA 0.075 4.715 4.640 0.001 0.000 0.254 270 D C 0.438 176.728 176.300 -0.018 0.000 1.069 270 D CA -0.500 53.495 54.000 -0.008 0.000 1.017 270 D CB 1.207 42.069 40.800 0.103 0.000 1.172 270 D HN 0.718 nan 8.370 nan 0.000 0.561 271 E N -0.550 119.659 120.200 0.015 0.000 2.049 271 E HA -0.219 4.132 4.350 0.001 0.000 0.198 271 E C 1.897 178.532 176.600 0.059 0.000 1.007 271 E CA 1.255 57.666 56.400 0.019 0.000 0.809 271 E CB -0.019 29.696 29.700 0.025 0.000 0.749 271 E HN 0.400 nan 8.360 nan 0.000 0.450 272 L N 0.170 121.474 121.223 0.135 0.000 2.240 272 L HA 0.038 4.378 4.340 0.001 0.000 0.211 272 L C 2.401 179.380 176.870 0.183 0.000 1.106 272 L CA 1.394 56.378 54.840 0.240 0.000 0.793 272 L CB -0.537 41.718 42.059 0.326 0.000 0.927 272 L HN 0.248 nan 8.230 nan 0.000 0.446 273 G N -0.525 108.346 108.800 0.118 0.000 2.404 273 G HA2 -0.291 3.669 3.960 0.001 0.000 0.215 273 G HA3 -0.291 3.669 3.960 0.001 0.000 0.215 273 G C 1.682 176.462 174.900 -0.201 0.000 1.174 273 G CA 0.764 45.754 45.100 -0.184 0.000 0.780 273 G HN 0.348 nan 8.290 nan 0.000 0.537 274 K N 0.411 120.709 120.400 -0.170 0.000 2.063 274 K HA -0.170 4.151 4.320 0.001 0.000 0.208 274 K C 2.051 178.602 176.600 -0.082 0.000 1.048 274 K CA 1.881 58.068 56.287 -0.166 0.000 0.928 274 K CB -0.290 32.133 32.500 -0.129 0.000 0.713 274 K HN 0.296 nan 8.250 nan 0.000 0.442 275 D N 0.176 120.567 120.400 -0.014 0.000 2.084 275 D HA -0.192 4.448 4.640 0.001 0.000 0.194 275 D C 1.960 178.256 176.300 -0.006 0.000 0.990 275 D CA 1.098 55.131 54.000 0.055 0.000 0.826 275 D CB -0.043 40.875 40.800 0.197 0.000 0.971 275 D HN 0.183 nan 8.370 nan 0.000 0.453 276 L N 0.210 121.305 121.223 -0.214 0.000 1.989 276 L HA -0.077 4.263 4.340 0.001 0.000 0.211 276 L C 2.163 178.956 176.870 -0.127 0.000 1.071 276 L CA 1.522 56.112 54.840 -0.417 0.000 0.749 276 L CB -1.136 40.407 42.059 -0.861 0.000 0.890 276 L HN 0.248 nan 8.230 nan 0.000 0.431 277 L N -0.587 120.635 121.223 -0.002 0.000 2.021 277 L HA -0.249 4.091 4.340 0.001 0.000 0.215 277 L C 2.289 179.133 176.870 -0.044 0.000 1.074 277 L CA 2.049 56.921 54.840 0.054 0.000 0.760 277 L CB -0.640 41.350 42.059 -0.115 0.000 0.889 277 L HN 0.354 nan 8.230 nan 0.000 0.433 278 L N -1.209 119.985 121.223 -0.047 0.000 2.291 278 L HA -0.126 4.215 4.340 0.001 0.000 0.214 278 L C 2.392 179.260 176.870 -0.003 0.000 1.120 278 L CA 0.733 55.557 54.840 -0.026 0.000 0.799 278 L CB -0.551 41.508 42.059 -0.001 0.000 0.925 278 L HN 0.253 nan 8.230 nan 0.000 0.446 279 K N -0.683 119.716 120.400 -0.001 0.000 2.296 279 K HA -0.053 4.268 4.320 0.001 0.000 0.200 279 K C 2.091 178.703 176.600 0.019 0.000 1.048 279 K CA 0.846 57.149 56.287 0.026 0.000 0.966 279 K CB -0.016 32.509 32.500 0.041 0.000 0.754 279 K HN 0.369 nan 8.250 nan 0.000 0.466 280 C N 0.433 119.718 119.300 -0.025 0.000 2.544 280 C HA 0.039 4.499 4.460 0.001 0.000 0.280 280 C C 1.452 176.370 174.990 -0.121 0.000 1.295 280 C CA -0.065 58.926 59.018 -0.044 0.000 1.702 280 C CB -0.388 27.309 27.740 -0.072 0.000 2.090 280 C HN 0.289 nan 8.230 nan 0.000 0.493 281 L N 2.244 123.313 121.223 -0.256 0.000 2.930 281 L HA 0.151 4.492 4.340 0.001 0.000 0.250 281 L C 0.430 177.292 176.870 -0.013 0.000 1.320 281 L CA 0.989 55.521 54.840 -0.513 0.000 1.163 281 L CB -2.042 39.738 42.059 -0.466 0.000 1.542 281 L HN 0.297 nan 8.230 nan 0.000 0.428 282 T N -0.600 114.059 114.554 0.175 0.000 2.744 282 T HA 0.089 4.439 4.350 0.001 0.000 0.291 282 T C 1.099 176.026 174.700 0.379 0.000 0.957 282 T CA -0.342 61.911 62.100 0.256 0.000 1.002 282 T CB 0.823 69.782 68.868 0.151 0.000 0.919 282 T HN 0.194 nan 8.240 nan 0.000 0.468 283 F N 3.837 123.905 119.950 0.196 0.000 2.043 283 F HA -0.112 4.416 4.527 0.001 0.000 0.297 283 F C 1.511 177.256 175.800 -0.092 0.000 1.121 283 F CA 1.239 59.241 58.000 0.004 0.000 1.199 283 F CB 0.037 38.987 39.000 -0.084 0.000 0.968 283 F HN 0.462 nan 8.300 nan 0.000 0.478 284 N N 2.357 121.173 118.700 0.193 0.000 2.416 284 N HA -0.015 4.726 4.740 0.001 0.000 0.271 284 N C -1.743 173.755 175.510 -0.021 0.000 1.245 284 N CA -1.263 51.825 53.050 0.063 0.000 0.940 284 N CB 0.644 39.201 38.487 0.117 0.000 1.175 284 N HN 0.135 nan 8.380 nan 0.000 0.483 285 P HA -0.166 nan 4.420 nan 0.000 0.218 285 P C 0.677 177.959 177.300 -0.030 0.000 1.146 285 P CA 1.083 64.132 63.100 -0.085 0.000 0.813 285 P CB 0.188 31.795 31.700 -0.155 0.000 0.778 286 A N -0.034 122.773 122.820 -0.021 0.000 2.119 286 A HA -0.046 4.275 4.320 0.001 0.000 0.216 286 A C 1.895 179.491 177.584 0.020 0.000 1.152 286 A CA 0.943 52.979 52.037 -0.002 0.000 0.708 286 A CB -0.586 18.413 19.000 -0.002 0.000 0.805 286 A HN 0.214 nan 8.150 nan 0.000 0.460 287 K N -0.728 119.692 120.400 0.034 0.000 2.414 287 K HA 0.163 4.484 4.320 0.001 0.000 0.204 287 K C 0.531 177.168 176.600 0.061 0.000 1.026 287 K CA -0.318 55.998 56.287 0.050 0.000 1.108 287 K CB 0.625 33.161 32.500 0.060 0.000 0.855 287 K HN 0.313 nan 8.250 nan 0.000 0.517 288 R N 1.740 122.275 120.500 0.058 0.000 2.490 288 R HA 0.266 4.607 4.340 0.001 0.000 0.278 288 R C 0.014 176.353 176.300 0.066 0.000 1.069 288 R CA -0.317 55.828 56.100 0.074 0.000 1.080 288 R CB 0.591 30.944 30.300 0.088 0.000 1.030 288 R HN 0.066 nan 8.270 nan 0.000 0.491 289 I N 1.868 122.480 120.570 0.069 0.000 3.246 289 I HA -0.039 4.131 4.170 0.001 0.000 0.280 289 I C 0.143 176.307 176.117 0.078 0.000 1.239 289 I CA 0.507 61.849 61.300 0.071 0.000 1.336 289 I CB 0.829 38.870 38.000 0.068 0.000 1.383 289 I HN 0.838 nan 8.210 nan 0.000 0.617 290 S N 4.322 120.077 115.700 0.092 0.000 2.681 290 S HA 0.577 5.048 4.470 0.001 0.000 0.299 290 S C 0.709 175.392 174.600 0.137 0.000 1.113 290 S CA -0.213 58.059 58.200 0.119 0.000 1.013 290 S CB 1.653 64.935 63.200 0.137 0.000 1.076 290 S HN 0.792 nan 8.310 nan 0.000 0.534 291 A N 0.794 123.719 122.820 0.175 0.000 1.902 291 A HA -0.044 4.276 4.320 0.001 0.000 0.217 291 A C 1.928 179.597 177.584 0.143 0.000 1.181 291 A CA 1.688 53.797 52.037 0.120 0.000 0.623 291 A CB -1.445 17.605 19.000 0.083 0.000 0.818 291 A HN 1.021 nan 8.150 nan 0.000 0.443 292 Y N 1.432 121.752 120.300 0.034 0.000 2.224 292 Y HA -0.154 4.396 4.550 0.001 0.000 0.289 292 Y C 2.692 178.630 175.900 0.064 0.000 1.146 292 Y CA 1.305 59.423 58.100 0.030 0.000 1.182 292 Y CB -0.569 37.912 38.460 0.036 0.000 0.983 292 Y HN 0.313 nan 8.280 nan 0.000 0.524 293 S N 0.348 116.075 115.700 0.045 0.000 2.345 293 S HA -0.156 4.315 4.470 0.001 0.000 0.220 293 S C 2.358 176.996 174.600 0.064 0.000 1.031 293 S CA 1.111 59.291 58.200 -0.033 0.000 0.996 293 S CB -0.972 62.252 63.200 0.041 0.000 0.882 293 S HN 0.608 nan 8.310 nan 0.000 0.445 294 A N 1.597 124.487 122.820 0.116 0.000 1.917 294 A HA -0.137 4.183 4.320 0.001 0.000 0.219 294 A C 2.079 179.874 177.584 0.351 0.000 1.182 294 A CA 1.495 53.645 52.037 0.188 0.000 0.633 294 A CB -0.874 18.190 19.000 0.108 0.000 0.819 294 A HN 0.384 nan 8.150 nan 0.000 0.448 295 L N 0.150 121.476 121.223 0.170 0.000 2.127 295 L HA -0.115 4.226 4.340 0.001 0.000 0.211 295 L C 2.163 179.215 176.870 0.303 0.000 1.089 295 L CA 2.355 57.242 54.840 0.078 0.000 0.757 295 L CB -0.497 41.518 42.059 -0.073 0.000 0.899 295 L HN 0.333 nan 8.230 nan 0.000 0.434 296 S N -2.144 113.673 115.700 0.194 0.000 2.575 296 S HA 0.033 4.504 4.470 0.001 0.000 0.215 296 S C 0.652 175.396 174.600 0.240 0.000 0.966 296 S CA -0.391 57.903 58.200 0.157 0.000 0.911 296 S CB -0.591 62.567 63.200 -0.070 0.000 0.780 296 S HN 0.431 nan 8.310 nan 0.000 0.514 297 H N 3.931 123.154 119.070 0.255 0.000 2.815 297 H HA 0.074 4.630 4.556 0.001 0.000 0.350 297 H C -1.825 173.594 175.328 0.153 0.000 1.080 297 H CA -1.105 55.042 56.048 0.165 0.000 1.433 297 H CB 1.182 31.016 29.762 0.119 0.000 1.432 297 H HN 0.010 nan 8.280 nan 0.000 0.592 298 P HA -0.182 nan 4.420 nan 0.000 0.234 298 P C 1.055 178.432 177.300 0.128 0.000 1.162 298 P CA 0.877 63.961 63.100 -0.027 0.000 0.759 298 P CB -0.244 31.357 31.700 -0.165 0.000 0.813 299 Y N 0.736 121.159 120.300 0.204 0.000 2.220 299 Y HA -0.078 4.472 4.550 0.001 0.000 0.291 299 Y C 1.598 177.387 175.900 -0.184 0.000 1.129 299 Y CA 1.333 59.404 58.100 -0.047 0.000 1.161 299 Y CB -0.816 37.443 38.460 -0.335 0.000 0.997 299 Y HN -0.257 nan 8.280 nan 0.000 0.522 300 F N 1.841 121.913 119.950 0.203 0.000 2.769 300 F HA 0.171 4.699 4.527 0.001 0.000 0.304 300 F C 0.398 176.167 175.800 -0.053 0.000 1.158 300 F CA 0.164 58.171 58.000 0.012 0.000 1.398 300 F CB -1.091 38.011 39.000 0.170 0.000 1.094 300 F HN 0.134 nan 8.300 nan 0.000 0.553 301 Q N 0.000 119.841 119.800 0.068 0.000 2.315 301 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 301 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 301 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 301 Q HN 0.000 nan 8.270 nan 0.000 0.481