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 2vl5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LTVSLGQRAT IScRASKSVD SYGNSFMEWY QQKPGQPPKL DATA SEQUENCE LIYRASNLES GIPARFSGSG SRTDFTLTIN PVEADDVATY YcQQSNEDPY DATA SEQUENCE TFGGGTKLEI KRADAAPTVS IFPPSSEQLT SGGASVVcFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTcEA DATA SEQUENCE THKTSTSPIV KSFNRNE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.295 176.300 -0.008 0.000 2.045 1 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 1 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 2 I N 2.635 123.202 120.570 -0.005 0.000 2.379 2 I HA 0.184 4.351 4.170 -0.005 0.000 0.290 2 I C 0.651 176.779 176.117 0.019 0.000 1.063 2 I CA -0.624 60.681 61.300 0.008 0.000 1.351 2 I CB 1.317 39.322 38.000 0.008 0.000 1.410 2 I HN 0.034 nan 8.210 nan 0.000 0.505 3 V N 7.901 127.831 119.914 0.027 0.000 2.498 3 V HA 0.271 4.388 4.120 -0.005 0.000 0.279 3 V C 0.272 176.392 176.094 0.043 0.000 1.048 3 V CA -0.458 61.864 62.300 0.037 0.000 0.967 3 V CB 1.184 33.029 31.823 0.038 0.000 0.988 3 V HN 0.467 nan 8.190 nan 0.000 0.473 4 L N 4.430 125.682 121.223 0.047 0.000 2.296 4 L HA 0.506 4.843 4.340 -0.005 0.000 0.286 4 L C 0.128 177.041 176.870 0.072 0.000 1.023 4 L CA -0.203 54.667 54.840 0.050 0.000 0.812 4 L CB 1.651 43.718 42.059 0.012 0.000 1.223 4 L HN 0.566 nan 8.230 nan 0.000 0.421 5 T N 2.747 117.349 114.554 0.080 0.000 2.770 5 T HA 0.257 4.603 4.350 -0.005 0.000 0.297 5 T C -0.277 174.488 174.700 0.109 0.000 0.997 5 T CA -0.337 61.815 62.100 0.087 0.000 0.949 5 T CB 1.213 70.127 68.868 0.077 0.000 0.941 5 T HN 0.480 nan 8.240 nan 0.000 0.457 6 Q N 2.475 122.346 119.800 0.118 0.000 2.257 6 Q HA 0.580 4.917 4.340 -0.005 0.000 0.255 6 Q C -0.575 175.503 176.000 0.129 0.000 0.920 6 Q CA -0.540 55.353 55.803 0.150 0.000 0.927 6 Q CB 0.769 29.606 28.738 0.164 0.000 1.229 6 Q HN 0.799 nan 8.270 nan 0.000 0.433 7 S N 3.223 119.008 115.700 0.142 0.000 2.549 7 S HA 0.735 5.201 4.470 -0.005 0.000 0.280 7 S C -2.749 171.911 174.600 0.100 0.000 1.109 7 S CA -1.416 56.847 58.200 0.104 0.000 0.905 7 S CB 1.903 65.154 63.200 0.084 0.000 1.081 7 S HN 0.440 nan 8.310 nan 0.000 0.477 8 P HA 0.463 nan 4.420 nan 0.000 0.282 8 P C 0.570 177.907 177.300 0.062 0.000 1.287 8 P CA -0.562 62.573 63.100 0.058 0.000 0.792 8 P CB 0.607 32.333 31.700 0.042 0.000 1.163 9 A N 0.069 122.919 122.820 0.050 0.000 1.935 9 A HA 0.117 4.433 4.320 -0.005 0.000 0.214 9 A C 0.959 178.567 177.584 0.040 0.000 1.178 9 A CA 1.331 53.395 52.037 0.045 0.000 0.640 9 A CB -0.860 18.163 19.000 0.037 0.000 0.825 9 A HN 0.677 nan 8.150 nan 0.000 0.447 10 S N -1.805 113.919 115.700 0.040 0.000 2.569 10 S HA 0.735 5.202 4.470 -0.005 0.000 0.280 10 S C -1.148 173.479 174.600 0.046 0.000 1.111 10 S CA -0.680 57.547 58.200 0.045 0.000 0.887 10 S CB 1.745 64.967 63.200 0.037 0.000 1.095 10 S HN 0.846 nan 8.310 nan 0.000 0.476 11 L N 0.848 122.104 121.223 0.056 0.000 2.526 11 L HA 0.659 4.996 4.340 -0.005 0.000 0.263 11 L C -1.366 175.541 176.870 0.061 0.000 0.943 11 L CA 0.091 54.959 54.840 0.048 0.000 0.859 11 L CB 2.259 44.337 42.059 0.032 0.000 1.313 11 L HN 0.890 nan 8.230 nan 0.000 0.406 12 T N 4.193 118.784 114.554 0.062 0.000 2.772 12 T HA 0.637 4.984 4.350 -0.005 0.000 0.288 12 T C -0.924 173.811 174.700 0.058 0.000 0.994 12 T CA -0.355 61.795 62.100 0.083 0.000 0.951 12 T CB 1.449 70.386 68.868 0.115 0.000 0.933 12 T HN 0.490 nan 8.240 nan 0.000 0.447 13 V N 3.044 122.985 119.914 0.045 0.000 2.769 13 V HA 0.650 4.766 4.120 -0.005 0.000 0.312 13 V C -0.093 176.007 176.094 0.008 0.000 1.061 13 V CA -0.536 61.773 62.300 0.016 0.000 0.931 13 V CB 2.344 34.159 31.823 -0.013 0.000 1.010 13 V HN 0.907 nan 8.190 nan 0.000 0.433 14 S N 5.355 121.053 115.700 -0.004 0.000 2.592 14 S HA 0.503 4.969 4.470 -0.005 0.000 0.271 14 S C -0.170 174.408 174.600 -0.037 0.000 1.326 14 S CA -0.416 57.772 58.200 -0.021 0.000 1.024 14 S CB 0.825 64.015 63.200 -0.017 0.000 0.921 14 S HN 0.657 nan 8.310 nan 0.000 0.527 15 L N 2.484 123.679 121.223 -0.048 0.000 2.584 15 L HA 0.261 4.597 4.340 -0.005 0.000 0.272 15 L C 1.503 178.343 176.870 -0.051 0.000 1.195 15 L CA 0.649 55.457 54.840 -0.053 0.000 0.920 15 L CB -0.293 41.731 42.059 -0.058 0.000 1.173 15 L HN 1.090 nan 8.230 nan 0.000 0.489 16 G N 1.748 110.513 108.800 -0.058 0.000 2.213 16 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.226 16 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.226 16 G C 0.288 175.151 174.900 -0.060 0.000 0.992 16 G CA -0.488 44.578 45.100 -0.058 0.000 0.632 16 G HN 0.519 nan 8.290 nan 0.000 0.511 17 Q N 0.171 119.936 119.800 -0.059 0.000 2.199 17 Q HA 0.522 4.859 4.340 -0.005 0.000 0.232 17 Q C 0.683 176.637 176.000 -0.077 0.000 0.969 17 Q CA -0.557 55.211 55.803 -0.058 0.000 0.925 17 Q CB 1.251 29.964 28.738 -0.043 0.000 1.198 17 Q HN 0.681 nan 8.270 nan 0.000 0.494 18 R N -0.708 119.746 120.500 -0.077 0.000 2.410 18 R HA 0.651 4.988 4.340 -0.005 0.000 0.288 18 R C -1.021 175.222 176.300 -0.096 0.000 1.051 18 R CA -0.358 55.683 56.100 -0.098 0.000 1.021 18 R CB 0.883 31.128 30.300 -0.091 0.000 1.032 18 R HN 0.484 nan 8.270 nan 0.000 0.481 19 A N 2.432 125.176 122.820 -0.127 0.000 2.317 19 A HA 0.522 4.838 4.320 -0.005 0.000 0.327 19 A C -0.804 176.694 177.584 -0.144 0.000 1.178 19 A CA -0.734 51.227 52.037 -0.126 0.000 0.817 19 A CB 1.666 20.576 19.000 -0.151 0.000 1.189 19 A HN 0.775 nan 8.150 nan 0.000 0.489 20 T N 2.931 117.418 114.554 -0.112 0.000 2.815 20 T HA 0.560 4.906 4.350 -0.005 0.000 0.289 20 T C -0.590 174.056 174.700 -0.090 0.000 1.000 20 T CA 0.119 62.154 62.100 -0.109 0.000 0.958 20 T CB 0.223 69.049 68.868 -0.071 0.000 0.944 20 T HN 0.458 nan 8.240 nan 0.000 0.442 21 I N 2.334 122.823 120.570 -0.135 0.000 2.465 21 I HA 0.492 4.659 4.170 -0.005 0.000 0.291 21 I C 0.112 176.250 176.117 0.035 0.000 1.014 21 I CA -0.505 60.755 61.300 -0.066 0.000 1.093 21 I CB 2.103 40.020 38.000 -0.139 0.000 1.267 21 I HN 0.515 nan 8.210 nan 0.000 0.431 22 S N 3.636 119.455 115.700 0.198 0.000 2.689 22 S HA 0.692 5.159 4.470 -0.005 0.000 0.306 22 S C -1.248 173.607 174.600 0.424 0.000 1.104 22 S CA -0.636 57.748 58.200 0.307 0.000 0.973 22 S CB 2.309 65.614 63.200 0.174 0.000 1.121 22 S HN 0.732 nan 8.310 nan 0.000 0.523 23 c N 1.591 120.429 118.600 0.397 0.000 3.046 23 c HA 0.753 5.320 4.570 -0.005 0.000 0.388 23 c C -1.696 172.558 174.090 0.273 0.000 1.041 23 c CA -0.439 56.065 56.329 0.292 0.000 1.241 23 c CB 1.183 43.792 42.510 0.164 0.000 1.638 23 c HN 0.931 nan 8.230 nan 0.000 0.539 24 R N 3.359 123.971 120.500 0.188 0.000 2.502 24 R HA 0.776 5.113 4.340 -0.005 0.000 0.300 24 R C -0.495 175.889 176.300 0.139 0.000 0.984 24 R CA 0.076 56.276 56.100 0.166 0.000 0.882 24 R CB 1.624 31.990 30.300 0.111 0.000 1.180 24 R HN 1.042 nan 8.270 nan 0.000 0.444 25 A N 1.972 124.893 122.820 0.168 0.000 2.309 25 A HA 0.347 4.664 4.320 -0.005 0.000 0.298 25 A C 0.885 178.522 177.584 0.088 0.000 1.165 25 A CA -0.007 52.103 52.037 0.121 0.000 0.821 25 A CB 0.780 19.870 19.000 0.151 0.000 1.102 25 A HN 0.945 nan 8.150 nan 0.000 0.500 26 S N 1.284 117.021 115.700 0.061 0.000 2.469 26 S HA -0.055 4.411 4.470 -0.005 0.000 0.238 26 S C 0.626 175.250 174.600 0.040 0.000 0.998 26 S CA 1.259 59.486 58.200 0.045 0.000 0.957 26 S CB -0.631 62.589 63.200 0.034 0.000 0.764 26 S HN 0.867 nan 8.310 nan 0.000 0.514 27 K N -0.329 120.100 120.400 0.048 0.000 2.548 27 K HA 0.550 4.867 4.320 -0.005 0.000 0.282 27 K C -0.880 175.761 176.600 0.068 0.000 1.006 27 K CA -0.798 55.515 56.287 0.043 0.000 0.892 27 K CB 1.071 33.584 32.500 0.022 0.000 1.499 27 K HN -0.110 nan 8.250 nan 0.000 0.433 28 S N 0.078 115.814 115.700 0.061 0.000 2.552 28 S HA 0.016 4.483 4.470 -0.005 0.000 0.289 28 S C 0.330 174.987 174.600 0.094 0.000 1.304 28 S CA -0.504 57.749 58.200 0.089 0.000 1.063 28 S CB 0.493 63.728 63.200 0.058 0.000 0.848 28 S HN 0.456 nan 8.310 nan 0.000 0.499 29 V N 4.019 124.032 119.914 0.164 0.000 3.376 29 V HA 0.256 4.372 4.120 -0.005 0.000 0.313 29 V C -0.507 175.711 176.094 0.207 0.000 1.393 29 V CA -0.062 62.321 62.300 0.138 0.000 1.125 29 V CB -0.205 31.677 31.823 0.097 0.000 1.037 29 V HN 0.786 nan 8.190 nan 0.000 0.440 30 D N 0.478 120.995 120.400 0.195 0.000 2.193 30 D HA 0.575 5.212 4.640 -0.005 0.000 0.249 30 D C -0.351 176.022 176.300 0.122 0.000 1.034 30 D CA 0.322 54.464 54.000 0.236 0.000 0.902 30 D CB 1.850 42.759 40.800 0.182 0.000 1.182 30 D HN 0.178 nan 8.370 nan 0.000 0.436 31 S N 0.873 116.703 115.700 0.216 0.000 2.566 31 S HA 0.298 4.765 4.470 -0.005 0.000 0.273 31 S C -1.197 173.539 174.600 0.227 0.000 1.157 31 S CA -0.560 57.667 58.200 0.044 0.000 0.938 31 S CB 0.071 63.231 63.200 -0.067 0.000 1.087 31 S HN 0.491 nan 8.310 nan 0.000 0.474 32 Y N 1.984 122.360 120.300 0.125 0.000 3.491 32 Y HA -0.262 4.285 4.550 -0.006 0.000 0.215 32 Y C 1.476 177.440 175.900 0.106 0.000 1.219 32 Y CA 1.437 59.602 58.100 0.108 0.000 1.485 32 Y CB -1.782 36.745 38.460 0.111 0.000 1.450 32 Y HN 1.559 nan 8.280 nan 0.000 0.603 33 G N -0.619 108.299 108.800 0.196 0.000 2.148 33 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.254 33 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.254 33 G C -0.069 174.911 174.900 0.133 0.000 0.981 33 G CA 0.186 45.372 45.100 0.143 0.000 0.670 33 G HN 0.674 nan 8.290 nan 0.000 0.528 34 N N -0.417 118.387 118.700 0.172 0.000 2.272 34 N HA 0.638 5.375 4.740 -0.005 0.000 0.305 34 N C -0.736 174.870 175.510 0.160 0.000 1.103 34 N CA -0.557 52.544 53.050 0.085 0.000 0.791 34 N CB 1.721 40.171 38.487 -0.063 0.000 1.356 34 N HN 0.071 nan 8.380 nan 0.000 0.486 35 S N 1.032 116.789 115.700 0.095 0.000 2.442 35 S HA 0.354 4.821 4.470 -0.005 0.000 0.297 35 S C -0.748 173.849 174.600 -0.005 0.000 1.131 35 S CA -0.556 57.758 58.200 0.191 0.000 1.092 35 S CB 0.060 63.464 63.200 0.340 0.000 0.998 35 S HN 0.372 nan 8.310 nan 0.000 0.478 36 F N 3.066 122.979 119.950 -0.062 0.000 2.606 36 F HA 0.426 4.952 4.527 -0.002 0.000 0.347 36 F C 0.077 175.735 175.800 -0.237 0.000 1.207 36 F CA -0.421 57.515 58.000 -0.106 0.000 1.306 36 F CB -0.096 38.872 39.000 -0.054 0.000 1.657 36 F HN 0.345 nan 8.300 nan 0.000 0.606 37 M N 1.647 121.095 119.600 -0.253 0.000 2.204 37 M HA 0.461 4.938 4.480 -0.005 0.000 0.293 37 M C -1.196 174.891 176.300 -0.355 0.000 0.994 37 M CA -0.535 54.487 55.300 -0.462 0.000 0.925 37 M CB 1.338 33.354 32.600 -0.974 0.000 1.577 37 M HN 0.070 nan 8.290 nan 0.000 0.439 38 E N 2.761 122.734 120.200 -0.379 0.000 2.221 38 E HA 0.694 5.041 4.350 -0.005 0.000 0.268 38 E C -1.837 174.516 176.600 -0.411 0.000 0.933 38 E CA 0.093 56.310 56.400 -0.305 0.000 0.809 38 E CB 1.377 30.900 29.700 -0.295 0.000 1.190 38 E HN 0.642 nan 8.360 nan 0.000 0.406 39 W N 1.470 122.647 121.300 -0.205 0.000 2.689 39 W HA 0.540 5.197 4.660 -0.004 0.000 0.340 39 W C -0.907 175.476 176.519 -0.227 0.000 1.060 39 W CA -0.464 56.835 57.345 -0.076 0.000 1.218 39 W CB 0.968 30.438 29.460 0.017 0.000 1.410 39 W HN 0.419 nan 8.180 nan 0.000 0.528 40 Y N 0.818 121.370 120.300 0.420 0.000 2.462 40 Y HA 0.327 4.873 4.550 -0.006 0.000 0.346 40 Y C -0.056 175.981 175.900 0.229 0.000 0.976 40 Y CA -1.384 56.882 58.100 0.275 0.000 1.044 40 Y CB 2.099 40.722 38.460 0.272 0.000 1.230 40 Y HN 0.288 nan 8.280 nan 0.000 0.455 41 Q N 2.889 122.798 119.800 0.182 0.000 2.271 41 Q HA 0.331 4.667 4.340 -0.005 0.000 0.258 41 Q C -1.326 174.652 176.000 -0.037 0.000 0.936 41 Q CA -0.743 54.959 55.803 -0.168 0.000 0.909 41 Q CB 1.489 30.102 28.738 -0.209 0.000 1.253 41 Q HN 0.792 nan 8.270 nan 0.000 0.440 42 Q N 3.804 123.555 119.800 -0.082 0.000 2.309 42 Q HA 0.354 4.691 4.340 -0.005 0.000 0.270 42 Q C -1.479 174.498 176.000 -0.039 0.000 1.023 42 Q CA -0.529 55.279 55.803 0.008 0.000 0.758 42 Q CB 1.424 30.240 28.738 0.130 0.000 1.247 42 Q HN 0.475 nan 8.270 nan 0.000 0.455 43 K N 3.864 124.248 120.400 -0.027 0.000 2.098 43 K HA 0.485 4.802 4.320 -0.005 0.000 0.258 43 K C -2.489 174.113 176.600 0.003 0.000 0.973 43 K CA -2.066 54.212 56.287 -0.015 0.000 0.898 43 K CB 1.226 33.721 32.500 -0.008 0.000 1.057 43 K HN 0.441 nan 8.250 nan 0.000 0.447 44 P HA -0.055 nan 4.420 nan 0.000 0.262 44 P C 0.431 177.737 177.300 0.010 0.000 1.182 44 P CA 0.837 63.948 63.100 0.018 0.000 0.761 44 P CB 0.404 32.120 31.700 0.027 0.000 0.795 45 G N 1.672 110.475 108.800 0.006 0.000 2.184 45 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.264 45 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.264 45 G C -0.036 174.860 174.900 -0.007 0.000 0.975 45 G CA -0.095 45.005 45.100 -0.001 0.000 0.642 45 G HN 0.595 nan 8.290 nan 0.000 0.536 46 Q N 0.382 120.176 119.800 -0.009 0.000 2.351 46 Q HA 0.567 4.903 4.340 -0.005 0.000 0.273 46 Q C -2.389 173.596 176.000 -0.025 0.000 1.077 46 Q CA -2.213 53.583 55.803 -0.012 0.000 0.843 46 Q CB 2.100 30.835 28.738 -0.004 0.000 1.367 46 Q HN 0.174 nan 8.270 nan 0.000 0.449 47 P HA 0.047 nan 4.420 nan 0.000 0.269 47 P C -2.526 174.756 177.300 -0.030 0.000 1.217 47 P CA -0.966 62.108 63.100 -0.044 0.000 0.783 47 P CB -0.574 31.113 31.700 -0.022 0.000 0.898 48 P HA 0.131 nan 4.420 nan 0.000 0.269 48 P C -0.305 177.081 177.300 0.144 0.000 1.209 48 P CA 0.232 63.333 63.100 0.002 0.000 0.776 48 P CB 0.342 31.912 31.700 -0.217 0.000 0.876 49 K N 3.211 123.741 120.400 0.216 0.000 2.323 49 K HA 0.385 4.702 4.320 -0.005 0.000 0.259 49 K C -0.999 175.732 176.600 0.218 0.000 0.947 49 K CA -0.959 55.436 56.287 0.180 0.000 0.819 49 K CB 0.706 33.244 32.500 0.064 0.000 1.109 49 K HN 0.242 nan 8.250 nan 0.000 0.429 50 L N 6.217 127.521 121.223 0.135 0.000 2.418 50 L HA 0.137 4.474 4.340 -0.005 0.000 0.274 50 L C 0.150 176.961 176.870 -0.097 0.000 1.135 50 L CA 0.380 55.146 54.840 -0.123 0.000 0.870 50 L CB 0.399 42.377 42.059 -0.133 0.000 1.154 50 L HN 0.894 nan 8.230 nan 0.000 0.462 51 L N 5.345 126.488 121.223 -0.134 0.000 2.262 51 L HA 0.256 4.593 4.340 -0.005 0.000 0.197 51 L C 0.148 176.995 176.870 -0.039 0.000 1.073 51 L CA 0.238 54.999 54.840 -0.131 0.000 0.800 51 L CB -0.041 41.883 42.059 -0.226 0.000 0.987 51 L HN 0.438 nan 8.230 nan 0.000 0.470 52 I N -0.370 120.202 120.570 0.002 0.000 2.582 52 I HA 0.281 4.447 4.170 -0.005 0.000 0.292 52 I C -1.083 175.053 176.117 0.031 0.000 1.066 52 I CA -0.636 60.679 61.300 0.025 0.000 1.053 52 I CB 1.851 39.914 38.000 0.106 0.000 1.241 52 I HN 0.029 nan 8.210 nan 0.000 0.421 53 Y N 3.569 123.828 120.300 -0.068 0.000 2.562 53 Y HA 0.680 5.227 4.550 -0.006 0.000 0.343 53 Y C 0.520 176.356 175.900 -0.106 0.000 1.025 53 Y CA -1.363 56.664 58.100 -0.122 0.000 1.082 53 Y CB 1.102 39.478 38.460 -0.140 0.000 1.264 53 Y HN 0.526 nan 8.280 nan 0.000 0.478 54 R N 1.701 122.154 120.500 -0.078 0.000 3.333 54 R HA -0.272 4.064 4.340 -0.005 0.000 0.256 54 R C 0.986 177.205 176.300 -0.135 0.000 1.010 54 R CA 0.879 56.871 56.100 -0.180 0.000 0.680 54 R CB -1.988 28.202 30.300 -0.183 0.000 1.102 54 R HN 1.800 nan 8.270 nan 0.000 0.440 55 A N -1.848 120.928 122.820 -0.073 0.000 3.310 55 A HA -0.412 3.904 4.320 -0.005 0.000 0.240 55 A C 1.373 179.018 177.584 0.101 0.000 0.530 55 A CA 2.881 54.974 52.037 0.094 0.000 1.129 55 A CB -1.791 17.351 19.000 0.237 0.000 1.333 55 A HN 1.328 nan 8.150 nan 0.000 0.674 56 S N -1.538 114.137 115.700 -0.041 0.000 2.817 56 S HA 0.330 4.797 4.470 -0.005 0.000 0.262 56 S C -0.150 174.347 174.600 -0.172 0.000 1.051 56 S CA 0.383 58.545 58.200 -0.063 0.000 1.185 56 S CB -0.387 62.797 63.200 -0.027 0.000 1.152 56 S HN 0.662 nan 8.310 nan 0.000 0.653 57 N N 2.193 120.667 118.700 -0.376 0.000 2.419 57 N HA 0.516 5.253 4.740 -0.005 0.000 0.264 57 N C -1.184 174.034 175.510 -0.486 0.000 1.031 57 N CA -0.551 52.159 53.050 -0.568 0.000 0.951 57 N CB 1.337 39.172 38.487 -1.086 0.000 1.101 57 N HN 0.219 nan 8.380 nan 0.000 0.488 58 L N 2.149 123.253 121.223 -0.199 0.000 2.313 58 L HA 0.218 4.555 4.340 -0.005 0.000 0.282 58 L C 0.272 177.177 176.870 0.058 0.000 1.092 58 L CA -0.405 54.408 54.840 -0.046 0.000 0.831 58 L CB 0.225 42.286 42.059 0.004 0.000 1.159 58 L HN 0.480 nan 8.230 nan 0.000 0.442 59 E N 3.154 123.431 120.200 0.129 0.000 2.413 59 E HA 0.095 4.442 4.350 -0.005 0.000 0.263 59 E C -0.349 176.317 176.600 0.110 0.000 1.015 59 E CA 0.232 56.751 56.400 0.199 0.000 0.916 59 E CB 0.595 30.375 29.700 0.134 0.000 0.947 59 E HN 0.698 nan 8.360 nan 0.000 0.440 60 S N 2.898 118.655 115.700 0.096 0.000 2.558 60 S HA 0.326 4.792 4.470 -0.005 0.000 0.291 60 S C 1.239 175.866 174.600 0.045 0.000 1.306 60 S CA 0.426 58.661 58.200 0.058 0.000 1.056 60 S CB 0.342 63.565 63.200 0.038 0.000 0.836 60 S HN 0.964 nan 8.310 nan 0.000 0.504 61 G N 1.215 110.041 108.800 0.044 0.000 2.199 61 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.254 61 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.254 61 G C 0.006 174.940 174.900 0.057 0.000 0.982 61 G CA -0.109 45.016 45.100 0.042 0.000 0.632 61 G HN 0.565 nan 8.290 nan 0.000 0.529 62 I N 2.863 123.473 120.570 0.067 0.000 2.353 62 I HA 0.387 4.554 4.170 -0.005 0.000 0.293 62 I C -1.546 174.657 176.117 0.143 0.000 0.992 62 I CA -3.471 57.887 61.300 0.097 0.000 1.268 62 I CB 0.685 38.716 38.000 0.053 0.000 1.387 62 I HN -0.043 nan 8.210 nan 0.000 0.478 63 P HA 0.147 nan 4.420 nan 0.000 0.271 63 P C 0.230 177.629 177.300 0.164 0.000 1.216 63 P CA -0.376 62.819 63.100 0.158 0.000 0.776 63 P CB 0.942 32.727 31.700 0.141 0.000 0.881 64 A N 3.474 126.335 122.820 0.069 0.000 2.239 64 A HA -0.097 4.220 4.320 -0.005 0.000 0.209 64 A C 2.024 179.593 177.584 -0.024 0.000 1.171 64 A CA 0.445 52.505 52.037 0.038 0.000 0.768 64 A CB -0.823 18.183 19.000 0.010 0.000 0.790 64 A HN 0.499 nan 8.150 nan 0.000 0.478 65 R N -1.245 119.195 120.500 -0.099 0.000 2.200 65 R HA -0.084 4.253 4.340 -0.005 0.000 0.234 65 R C -0.568 175.487 176.300 -0.408 0.000 1.127 65 R CA 0.614 56.540 56.100 -0.290 0.000 0.989 65 R CB -0.224 29.813 30.300 -0.438 0.000 0.869 65 R HN 0.528 nan 8.270 nan 0.000 0.459 66 F N 0.450 120.365 119.950 -0.058 0.000 2.408 66 F HA 0.209 4.733 4.527 -0.005 0.000 0.344 66 F C 0.550 176.293 175.800 -0.096 0.000 1.112 66 F CA -0.589 57.359 58.000 -0.088 0.000 1.096 66 F CB 1.559 40.526 39.000 -0.054 0.000 1.129 66 F HN -0.151 nan 8.300 nan 0.000 0.486 67 S N 1.289 117.011 115.700 0.037 0.000 2.564 67 S HA 0.928 5.394 4.470 -0.005 0.000 0.274 67 S C -0.712 173.838 174.600 -0.084 0.000 1.124 67 S CA -0.841 57.346 58.200 -0.022 0.000 0.869 67 S CB 1.805 64.981 63.200 -0.041 0.000 1.105 67 S HN 0.936 nan 8.310 nan 0.000 0.472 68 G N 0.409 109.178 108.800 -0.051 0.000 2.524 68 G HA2 0.718 4.675 3.960 -0.005 0.000 0.310 68 G HA3 0.718 4.675 3.960 -0.005 0.000 0.310 68 G C -0.656 174.274 174.900 0.050 0.000 1.279 68 G CA -0.437 44.652 45.100 -0.018 0.000 0.974 68 G HN 1.508 nan 8.290 nan 0.000 0.484 69 S N -0.275 115.487 115.700 0.103 0.000 2.685 69 S HA 0.974 5.441 4.470 -0.005 0.000 0.282 69 S C -0.044 174.661 174.600 0.175 0.000 1.159 69 S CA 0.046 58.311 58.200 0.109 0.000 0.833 69 S CB 1.819 65.040 63.200 0.035 0.000 1.151 69 S HN 2.617 nan 8.310 nan 0.000 0.485 70 G N -0.006 108.835 108.800 0.069 0.000 2.392 70 G HA2 0.463 4.420 3.960 -0.005 0.000 0.677 70 G HA3 0.463 4.420 3.960 -0.005 0.000 0.677 70 G C -0.615 174.187 174.900 -0.164 0.000 1.334 70 G CA -0.018 44.995 45.100 -0.144 0.000 0.961 70 G HN 2.296 nan 8.290 nan 0.000 0.616 71 S N -0.991 114.417 115.700 -0.486 0.000 2.615 71 S HA 0.859 5.326 4.470 -0.005 0.000 0.269 71 S C 0.581 174.985 174.600 -0.327 0.000 1.161 71 S CA 0.593 58.684 58.200 -0.183 0.000 0.817 71 S CB 2.191 65.370 63.200 -0.035 0.000 1.131 71 S HN 2.657 nan 8.310 nan 0.000 0.467 72 R N 0.080 120.597 120.500 0.028 0.000 2.921 72 R HA -0.329 4.008 4.340 -0.005 0.000 0.193 72 R C 1.229 177.624 176.300 0.158 0.000 0.860 72 R CA 3.561 59.708 56.100 0.078 0.000 1.474 72 R CB -2.289 28.012 30.300 0.001 0.000 0.643 72 R HN 1.406 nan 8.270 nan 0.000 0.634 73 T N -2.116 112.427 114.554 -0.019 0.000 2.986 73 T HA 0.236 4.582 4.350 -0.005 0.000 0.264 73 T C -0.307 174.380 174.700 -0.021 0.000 0.964 73 T CA 0.267 62.435 62.100 0.112 0.000 0.895 73 T CB 0.220 69.132 68.868 0.073 0.000 1.163 73 T HN 0.683 nan 8.240 nan 0.000 0.517 74 D N 0.509 120.633 120.400 -0.460 0.000 2.391 74 D HA 0.595 5.231 4.640 -0.005 0.000 0.245 74 D C -1.048 174.800 176.300 -0.754 0.000 1.069 74 D CA -0.788 52.995 54.000 -0.361 0.000 0.831 74 D CB 0.894 41.589 40.800 -0.176 0.000 1.204 74 D HN 0.211 nan 8.370 nan 0.000 0.503 75 F N 0.491 120.534 119.950 0.154 0.000 2.599 75 F HA 0.667 5.190 4.527 -0.006 0.000 0.311 75 F C -0.129 175.872 175.800 0.335 0.000 1.076 75 F CA -0.804 57.344 58.000 0.246 0.000 0.937 75 F CB 3.006 42.169 39.000 0.271 0.000 1.282 75 F HN 0.216 nan 8.300 nan 0.000 0.460 76 T N 2.822 117.651 114.554 0.457 0.000 2.991 76 T HA 0.476 4.823 4.350 -0.005 0.000 0.303 76 T C -1.726 172.890 174.700 -0.139 0.000 1.015 76 T CA -0.434 61.763 62.100 0.161 0.000 1.007 76 T CB 1.686 70.583 68.868 0.048 0.000 1.034 76 T HN 0.419 nan 8.240 nan 0.000 0.446 77 L N 3.594 124.445 121.223 -0.620 0.000 2.282 77 L HA 0.702 5.038 4.340 -0.005 0.000 0.288 77 L C -0.285 176.329 176.870 -0.427 0.000 1.033 77 L CA 0.255 54.590 54.840 -0.842 0.000 0.807 77 L CB 1.194 42.349 42.059 -1.506 0.000 1.209 77 L HN 0.645 nan 8.230 nan 0.000 0.423 78 T N 6.204 120.589 114.554 -0.283 0.000 2.855 78 T HA 0.673 5.020 4.350 -0.005 0.000 0.281 78 T C -0.343 174.239 174.700 -0.197 0.000 1.007 78 T CA -0.205 61.773 62.100 -0.204 0.000 1.009 78 T CB 1.137 69.919 68.868 -0.143 0.000 0.983 78 T HN 0.424 nan 8.240 nan 0.000 0.455 79 I N 3.136 123.565 120.570 -0.234 0.000 2.466 79 I HA 0.515 4.682 4.170 -0.005 0.000 0.289 79 I C -0.154 175.791 176.117 -0.287 0.000 1.026 79 I CA -0.612 60.480 61.300 -0.346 0.000 1.078 79 I CB 1.645 39.412 38.000 -0.387 0.000 1.249 79 I HN 0.575 nan 8.210 nan 0.000 0.429 80 N N 7.276 125.794 118.700 -0.303 0.000 2.718 80 N HA 0.292 5.028 4.740 -0.005 0.000 0.260 80 N C -3.095 172.301 175.510 -0.189 0.000 1.089 80 N CA -0.910 52.018 53.050 -0.203 0.000 1.021 80 N CB 2.652 41.048 38.487 -0.152 0.000 1.618 80 N HN 0.254 nan 8.380 nan 0.000 0.554 81 P HA 0.139 nan 4.420 nan 0.000 0.277 81 P C -0.202 176.998 177.300 -0.168 0.000 1.240 81 P CA -0.358 62.659 63.100 -0.139 0.000 0.798 81 P CB 1.353 32.993 31.700 -0.100 0.000 0.979 82 V N 2.399 122.228 119.914 -0.141 0.000 2.637 82 V HA 0.059 4.176 4.120 -0.005 0.000 0.296 82 V C 0.950 176.991 176.094 -0.088 0.000 1.046 82 V CA 0.460 62.684 62.300 -0.127 0.000 1.066 82 V CB 0.012 31.779 31.823 -0.093 0.000 0.968 82 V HN 0.574 nan 8.190 nan 0.000 0.483 83 E N 2.383 122.541 120.200 -0.070 0.000 2.316 83 E HA 0.594 4.941 4.350 -0.005 0.000 0.258 83 E C 0.935 177.525 176.600 -0.017 0.000 0.952 83 E CA -0.345 56.029 56.400 -0.043 0.000 0.818 83 E CB 1.721 31.398 29.700 -0.039 0.000 1.260 83 E HN 0.602 nan 8.360 nan 0.000 0.416 84 A N 0.666 123.474 122.820 -0.020 0.000 1.908 84 A HA -0.200 4.117 4.320 -0.005 0.000 0.218 84 A C 1.561 179.147 177.584 0.004 0.000 1.181 84 A CA 1.961 53.985 52.037 -0.022 0.000 0.627 84 A CB -0.401 18.579 19.000 -0.034 0.000 0.818 84 A HN 0.583 nan 8.150 nan 0.000 0.445 85 D N -0.227 120.188 120.400 0.025 0.000 2.352 85 D HA -0.008 4.629 4.640 -0.005 0.000 0.232 85 D C 0.184 176.549 176.300 0.108 0.000 1.055 85 D CA 0.387 54.419 54.000 0.053 0.000 0.891 85 D CB -0.140 40.694 40.800 0.057 0.000 0.897 85 D HN 0.330 nan 8.370 nan 0.000 0.529 86 D N -0.334 120.141 120.400 0.125 0.000 2.328 86 D HA -0.009 4.628 4.640 -0.005 0.000 0.221 86 D C 0.303 176.749 176.300 0.243 0.000 1.072 86 D CA 0.053 54.196 54.000 0.238 0.000 0.850 86 D CB 0.208 41.141 40.800 0.222 0.000 0.922 86 D HN 0.107 nan 8.370 nan 0.000 0.516 87 V N -0.175 119.820 119.914 0.135 0.000 2.452 87 V HA 0.472 4.589 4.120 -0.005 0.000 0.286 87 V C 0.420 176.573 176.094 0.098 0.000 0.995 87 V CA -0.562 61.807 62.300 0.115 0.000 1.116 87 V CB -0.653 31.200 31.823 0.050 0.000 0.954 87 V HN 0.170 nan 8.190 nan 0.000 0.473 88 A N 3.751 126.638 122.820 0.112 0.000 2.515 88 A HA 0.762 5.079 4.320 -0.005 0.000 0.292 88 A C -0.352 177.204 177.584 -0.046 0.000 1.065 88 A CA -0.557 51.444 52.037 -0.060 0.000 0.641 88 A CB 1.044 19.838 19.000 -0.344 0.000 1.306 88 A HN 0.751 nan 8.150 nan 0.000 0.441 89 T N 1.164 115.629 114.554 -0.148 0.000 2.795 89 T HA 0.615 4.962 4.350 -0.005 0.000 0.282 89 T C -1.250 173.241 174.700 -0.347 0.000 0.980 89 T CA 0.372 62.372 62.100 -0.165 0.000 1.012 89 T CB 0.212 68.985 68.868 -0.158 0.000 0.936 89 T HN 0.346 nan 8.240 nan 0.000 0.457 90 Y N 1.570 121.804 120.300 -0.110 0.000 2.377 90 Y HA 0.571 5.117 4.550 -0.006 0.000 0.339 90 Y C -0.552 175.366 175.900 0.030 0.000 1.011 90 Y CA -1.005 57.146 58.100 0.086 0.000 1.093 90 Y CB 1.336 39.891 38.460 0.157 0.000 1.201 90 Y HN 0.590 nan 8.280 nan 0.000 0.455 91 Y N 1.169 121.771 120.300 0.503 0.000 2.442 91 Y HA 0.513 5.060 4.550 -0.005 0.000 0.344 91 Y C -0.154 175.963 175.900 0.362 0.000 0.976 91 Y CA -1.438 56.913 58.100 0.419 0.000 1.040 91 Y CB 1.416 40.100 38.460 0.372 0.000 1.228 91 Y HN 0.740 nan 8.280 nan 0.000 0.451 92 c N 1.431 120.103 118.600 0.120 0.000 2.398 92 c HA 0.787 5.354 4.570 -0.005 0.000 0.364 92 c C -0.449 173.500 174.090 -0.234 0.000 1.219 92 c CA -0.615 55.401 56.329 -0.521 0.000 2.312 92 c CB 1.095 42.914 42.510 -1.152 0.000 2.428 92 c HN 0.891 nan 8.230 nan 0.000 0.564 93 Q N 1.313 120.879 119.800 -0.391 0.000 2.281 93 Q HA 0.381 4.718 4.340 -0.005 0.000 0.263 93 Q C -1.433 174.338 176.000 -0.381 0.000 0.989 93 Q CA -0.089 55.422 55.803 -0.487 0.000 0.852 93 Q CB 2.037 30.306 28.738 -0.782 0.000 1.337 93 Q HN 0.956 nan 8.270 nan 0.000 0.418 94 Q N 0.789 120.418 119.800 -0.285 0.000 2.259 94 Q HA 0.445 4.781 4.340 -0.005 0.000 0.249 94 Q C -0.295 175.653 176.000 -0.087 0.000 0.914 94 Q CA -0.130 55.571 55.803 -0.170 0.000 0.904 94 Q CB 1.544 30.226 28.738 -0.092 0.000 1.213 94 Q HN 0.509 nan 8.270 nan 0.000 0.428 95 S N 0.604 116.279 115.700 -0.041 0.000 2.754 95 S HA 0.160 4.627 4.470 -0.005 0.000 0.247 95 S C 0.381 175.032 174.600 0.085 0.000 1.031 95 S CA -0.141 57.981 58.200 -0.130 0.000 1.014 95 S CB -0.282 62.807 63.200 -0.185 0.000 0.918 95 S HN 0.778 nan 8.310 nan 0.000 0.519 96 N N 2.079 120.851 118.700 0.120 0.000 2.402 96 N HA 0.065 4.802 4.740 -0.005 0.000 0.174 96 N C 0.124 175.634 175.510 -0.000 0.000 1.027 96 N CA 0.518 53.508 53.050 -0.100 0.000 0.891 96 N CB 0.324 38.744 38.487 -0.112 0.000 1.016 96 N HN 0.650 nan 8.380 nan 0.000 0.439 97 E N 0.394 120.677 120.200 0.139 0.000 2.311 97 E HA 0.042 4.389 4.350 -0.005 0.000 0.281 97 E C -1.794 174.698 176.600 -0.180 0.000 0.905 97 E CA -0.860 55.536 56.400 -0.006 0.000 0.778 97 E CB 0.885 30.553 29.700 -0.053 0.000 1.240 97 E HN 0.309 nan 8.360 nan 0.000 0.410 98 D N 4.082 124.157 120.400 -0.542 0.000 2.313 98 D HA 0.292 4.928 4.640 -0.005 0.000 0.247 98 D C -2.049 174.047 176.300 -0.341 0.000 1.094 98 D CA -1.348 52.165 54.000 -0.811 0.000 0.925 98 D CB 1.013 41.164 40.800 -1.082 0.000 1.188 98 D HN 0.170 nan 8.370 nan 0.000 0.430 99 P HA 0.023 nan 4.420 nan 0.000 0.268 99 P C -0.896 176.300 177.300 -0.174 0.000 1.205 99 P CA 0.040 62.999 63.100 -0.234 0.000 0.771 99 P CB -0.033 31.614 31.700 -0.089 0.000 0.858 100 Y N 0.911 121.200 120.300 -0.017 0.000 2.568 100 Y HA 0.116 4.665 4.550 -0.002 0.000 0.338 100 Y C 1.460 177.302 175.900 -0.096 0.000 1.245 100 Y CA -0.404 57.660 58.100 -0.059 0.000 1.667 100 Y CB -0.057 38.371 38.460 -0.054 0.000 1.568 100 Y HN 0.238 nan 8.280 nan 0.000 0.471 101 T N 2.978 117.566 114.554 0.057 0.000 2.910 101 T HA 0.347 4.694 4.350 -0.005 0.000 0.293 101 T C -0.427 174.252 174.700 -0.035 0.000 1.015 101 T CA -0.186 61.949 62.100 0.058 0.000 1.094 101 T CB 0.312 69.206 68.868 0.044 0.000 0.968 101 T HN 0.272 nan 8.240 nan 0.000 0.521 102 F N 1.065 121.017 119.950 0.002 0.000 2.470 102 F HA 0.581 5.105 4.527 -0.006 0.000 0.329 102 F C 1.304 177.134 175.800 0.050 0.000 1.072 102 F CA -0.729 57.274 58.000 0.005 0.000 0.989 102 F CB 1.166 40.136 39.000 -0.050 0.000 1.193 102 F HN 0.664 nan 8.300 nan 0.000 0.481 103 G N 0.279 109.239 108.800 0.266 0.000 2.664 103 G HA2 0.306 4.263 3.960 -0.005 0.000 0.242 103 G HA3 0.306 4.263 3.960 -0.005 0.000 0.242 103 G C 1.007 176.108 174.900 0.335 0.000 1.225 103 G CA -0.167 45.075 45.100 0.237 0.000 0.849 103 G HN 0.953 nan 8.290 nan 0.000 0.581 104 G N -1.023 107.914 108.800 0.227 0.000 2.598 104 G HA2 0.463 4.420 3.960 -0.005 0.000 0.215 104 G HA3 0.463 4.420 3.960 -0.005 0.000 0.215 104 G C 1.001 176.006 174.900 0.175 0.000 1.131 104 G CA 0.950 46.174 45.100 0.207 0.000 0.785 104 G HN 2.007 nan 8.290 nan 0.000 0.539 105 G N -2.109 106.726 108.800 0.059 0.000 2.650 105 G HA2 0.177 4.133 3.960 -0.005 0.000 0.686 105 G HA3 0.177 4.133 3.960 -0.005 0.000 0.686 105 G C -0.646 174.168 174.900 -0.143 0.000 1.205 105 G CA -0.373 44.473 45.100 -0.423 0.000 0.781 105 G HN 0.589 nan 8.290 nan 0.000 0.648 106 T N 2.248 116.734 114.554 -0.112 0.000 2.847 106 T HA 0.469 4.815 4.350 -0.005 0.000 0.291 106 T C 0.212 174.948 174.700 0.059 0.000 0.998 106 T CA -0.631 61.489 62.100 0.033 0.000 0.967 106 T CB 1.348 70.287 68.868 0.119 0.000 0.954 106 T HN 0.604 nan 8.240 nan 0.000 0.441 107 K N 2.751 123.178 120.400 0.045 0.000 2.349 107 K HA 0.343 4.660 4.320 -0.005 0.000 0.288 107 K C -0.656 176.017 176.600 0.121 0.000 1.058 107 K CA -0.667 55.664 56.287 0.074 0.000 0.953 107 K CB 0.577 33.107 32.500 0.051 0.000 0.997 107 K HN 0.286 nan 8.250 nan 0.000 0.477 108 L N 4.213 125.543 121.223 0.179 0.000 2.272 108 L HA 0.254 4.591 4.340 -0.005 0.000 0.289 108 L C -0.340 176.620 176.870 0.150 0.000 1.032 108 L CA 0.060 55.002 54.840 0.171 0.000 0.810 108 L CB 1.165 43.372 42.059 0.247 0.000 1.205 108 L HN 0.618 nan 8.230 nan 0.000 0.422 109 E N 4.919 125.200 120.200 0.136 0.000 2.212 109 E HA 0.420 4.767 4.350 -0.005 0.000 0.270 109 E C -1.197 175.481 176.600 0.130 0.000 0.956 109 E CA -0.910 55.587 56.400 0.161 0.000 0.825 109 E CB 1.364 31.200 29.700 0.225 0.000 1.167 109 E HN 0.515 nan 8.360 nan 0.000 0.400 110 I N 3.159 123.795 120.570 0.109 0.000 2.353 110 I HA 0.238 4.405 4.170 -0.005 0.000 0.293 110 I C 0.305 176.452 176.117 0.050 0.000 0.992 110 I CA -0.479 60.844 61.300 0.039 0.000 1.268 110 I CB 1.038 39.014 38.000 -0.041 0.000 1.387 110 I HN 0.583 nan 8.210 nan 0.000 0.478 111 K N 6.559 126.976 120.400 0.029 0.000 2.205 111 K HA 0.433 4.750 4.320 -0.005 0.000 0.279 111 K C -0.228 176.264 176.600 -0.180 0.000 1.027 111 K CA -0.423 55.866 56.287 0.003 0.000 0.932 111 K CB 1.274 33.817 32.500 0.072 0.000 1.032 111 K HN 0.627 nan 8.250 nan 0.000 0.466 112 R N 2.343 122.613 120.500 -0.383 0.000 2.734 112 R HA 0.397 4.734 4.340 -0.005 0.000 0.271 112 R C -1.638 174.498 176.300 -0.273 0.000 1.021 112 R CA -0.569 55.294 56.100 -0.396 0.000 0.893 112 R CB 1.348 31.287 30.300 -0.601 0.000 1.244 112 R HN 0.718 nan 8.270 nan 0.000 0.464 113 A N 1.785 124.531 122.820 -0.123 0.000 2.462 113 A HA 0.191 4.508 4.320 -0.005 0.000 0.243 113 A C -0.517 177.129 177.584 0.103 0.000 1.076 113 A CA -0.035 52.006 52.037 0.007 0.000 0.773 113 A CB -0.014 18.993 19.000 0.013 0.000 1.010 113 A HN 0.635 nan 8.150 nan 0.000 0.493 114 D N 0.835 121.360 120.400 0.208 0.000 2.493 114 D HA 0.387 5.024 4.640 -0.005 0.000 0.240 114 D C 0.213 176.666 176.300 0.256 0.000 1.142 114 D CA 1.414 55.599 54.000 0.308 0.000 0.872 114 D CB 0.769 41.700 40.800 0.218 0.000 1.173 114 D HN 0.714 nan 8.370 nan 0.000 0.467 115 A N 1.377 124.402 122.820 0.342 0.000 2.371 115 A HA 0.711 5.028 4.320 -0.005 0.000 0.311 115 A C -0.343 177.429 177.584 0.314 0.000 1.068 115 A CA -0.724 51.471 52.037 0.264 0.000 0.744 115 A CB 1.547 20.678 19.000 0.218 0.000 1.239 115 A HN 0.548 nan 8.150 nan 0.000 0.435 116 A N 3.312 126.268 122.820 0.226 0.000 2.340 116 A HA 0.756 5.073 4.320 -0.005 0.000 0.268 116 A C -2.288 175.380 177.584 0.140 0.000 1.100 116 A CA -1.490 50.664 52.037 0.196 0.000 0.803 116 A CB -0.202 18.883 19.000 0.142 0.000 1.043 116 A HN 0.631 nan 8.150 nan 0.000 0.488 117 P HA 0.201 nan 4.420 nan 0.000 0.274 117 P C -0.525 176.819 177.300 0.074 0.000 1.231 117 P CA 0.075 63.229 63.100 0.090 0.000 0.790 117 P CB 0.578 32.206 31.700 -0.119 0.000 0.951 118 T N 1.670 116.287 114.554 0.106 0.000 2.744 118 T HA 0.326 4.673 4.350 -0.005 0.000 0.291 118 T C 0.211 174.961 174.700 0.084 0.000 0.957 118 T CA -0.356 61.793 62.100 0.081 0.000 1.002 118 T CB 0.419 69.340 68.868 0.089 0.000 0.919 118 T HN 0.098 nan 8.240 nan 0.000 0.468 119 V N 3.171 123.109 119.914 0.041 0.000 2.547 119 V HA 0.677 4.794 4.120 -0.005 0.000 0.299 119 V C 0.011 176.111 176.094 0.010 0.000 1.040 119 V CA -0.682 61.629 62.300 0.018 0.000 0.913 119 V CB 1.907 33.700 31.823 -0.050 0.000 0.992 119 V HN 0.964 nan 8.190 nan 0.000 0.449 120 S N 4.528 120.236 115.700 0.014 0.000 2.706 120 S HA 0.516 4.983 4.470 -0.005 0.000 0.270 120 S C -0.717 173.724 174.600 -0.264 0.000 1.163 120 S CA -0.304 57.841 58.200 -0.093 0.000 1.042 120 S CB 1.348 64.596 63.200 0.080 0.000 1.079 120 S HN 0.668 nan 8.310 nan 0.000 0.474 121 I N 3.217 123.565 120.570 -0.370 0.000 2.428 121 I HA 0.614 4.780 4.170 -0.005 0.000 0.296 121 I C -1.634 174.138 176.117 -0.574 0.000 0.985 121 I CA -0.907 60.239 61.300 -0.257 0.000 1.260 121 I CB 0.701 38.724 38.000 0.037 0.000 1.389 121 I HN 0.533 nan 8.210 nan 0.000 0.484 122 F N 7.083 127.006 119.950 -0.045 0.000 2.553 122 F HA 0.461 4.985 4.527 -0.005 0.000 0.335 122 F C -2.235 173.431 175.800 -0.223 0.000 1.148 122 F CA -2.104 55.805 58.000 -0.150 0.000 0.963 122 F CB 1.201 40.113 39.000 -0.145 0.000 1.217 122 F HN 0.272 nan 8.300 nan 0.000 0.441 123 P HA 0.120 nan 4.420 nan 0.000 0.269 123 P C -2.499 174.681 177.300 -0.199 0.000 1.215 123 P CA -0.913 61.901 63.100 -0.476 0.000 0.780 123 P CB 0.049 31.317 31.700 -0.721 0.000 0.898 124 P HA -0.027 nan 4.420 nan 0.000 0.264 124 P C -0.013 177.177 177.300 -0.182 0.000 1.183 124 P CA 0.321 63.252 63.100 -0.281 0.000 0.763 124 P CB 0.063 31.426 31.700 -0.561 0.000 0.807 125 S N 1.245 116.867 115.700 -0.130 0.000 2.568 125 S HA 0.012 4.479 4.470 -0.005 0.000 0.282 125 S C 1.705 176.260 174.600 -0.075 0.000 1.338 125 S CA 0.226 58.376 58.200 -0.083 0.000 1.045 125 S CB 0.572 63.732 63.200 -0.068 0.000 0.873 125 S HN 0.519 nan 8.310 nan 0.000 0.516 126 S N 2.153 117.827 115.700 -0.043 0.000 2.368 126 S HA -0.269 4.198 4.470 -0.005 0.000 0.226 126 S C 1.508 176.090 174.600 -0.030 0.000 1.044 126 S CA 2.013 60.198 58.200 -0.025 0.000 1.062 126 S CB -1.038 62.155 63.200 -0.011 0.000 0.931 126 S HN 0.839 nan 8.310 nan 0.000 0.440 127 E N 1.040 121.221 120.200 -0.033 0.000 2.070 127 E HA -0.209 4.138 4.350 -0.005 0.000 0.197 127 E C 2.311 178.887 176.600 -0.040 0.000 1.004 127 E CA 1.820 58.201 56.400 -0.032 0.000 0.805 127 E CB -0.488 29.193 29.700 -0.031 0.000 0.744 127 E HN 0.783 nan 8.360 nan 0.000 0.451 128 Q N 0.181 119.946 119.800 -0.059 0.000 2.119 128 Q HA -0.078 4.258 4.340 -0.005 0.000 0.201 128 Q C 1.562 177.518 176.000 -0.073 0.000 0.972 128 Q CA 0.750 56.510 55.803 -0.072 0.000 0.847 128 Q CB -0.072 28.606 28.738 -0.101 0.000 0.903 128 Q HN 0.303 nan 8.270 nan 0.000 0.433 129 L N 0.820 121.996 121.223 -0.078 0.000 2.834 129 L HA -0.093 4.244 4.340 -0.005 0.000 0.252 129 L C 1.056 177.913 176.870 -0.022 0.000 1.152 129 L CA 0.431 55.238 54.840 -0.056 0.000 0.898 129 L CB -0.102 41.935 42.059 -0.037 0.000 1.078 129 L HN 0.212 nan 8.230 nan 0.000 0.439 130 T N -2.701 111.838 114.554 -0.025 0.000 2.985 130 T HA -0.011 4.336 4.350 -0.005 0.000 0.254 130 T C 1.828 176.519 174.700 -0.015 0.000 1.021 130 T CA 0.784 62.876 62.100 -0.014 0.000 0.957 130 T CB 0.379 69.239 68.868 -0.014 0.000 1.047 130 T HN 0.483 nan 8.240 nan 0.000 0.511 131 S N 0.707 116.393 115.700 -0.024 0.000 2.528 131 S HA 0.290 4.757 4.470 -0.005 0.000 0.219 131 S C 1.902 176.492 174.600 -0.018 0.000 0.985 131 S CA 0.668 58.855 58.200 -0.023 0.000 0.914 131 S CB -0.376 62.804 63.200 -0.033 0.000 0.776 131 S HN 0.603 nan 8.310 nan 0.000 0.526 132 G N 0.403 109.194 108.800 -0.014 0.000 2.225 132 G HA2 -0.008 3.948 3.960 -0.005 0.000 0.267 132 G HA3 -0.008 3.948 3.960 -0.005 0.000 0.267 132 G C 0.259 175.151 174.900 -0.014 0.000 1.024 132 G CA 0.076 45.172 45.100 -0.006 0.000 0.784 132 G HN 1.229 nan 8.290 nan 0.000 0.507 133 G N -1.553 107.226 108.800 -0.035 0.000 2.563 133 G HA2 0.974 4.931 3.960 -0.005 0.000 0.302 133 G HA3 0.974 4.931 3.960 -0.005 0.000 0.302 133 G C -0.610 174.230 174.900 -0.099 0.000 1.301 133 G CA -0.052 45.017 45.100 -0.053 0.000 0.965 133 G HN 1.673 nan 8.290 nan 0.000 0.480 134 A N 0.436 123.174 122.820 -0.136 0.000 2.427 134 A HA 0.788 5.105 4.320 -0.005 0.000 0.298 134 A C -0.456 176.979 177.584 -0.248 0.000 1.036 134 A CA -0.552 51.327 52.037 -0.262 0.000 0.701 134 A CB 1.659 20.402 19.000 -0.428 0.000 1.250 134 A HN 0.946 nan 8.150 nan 0.000 0.412 135 S N 1.121 116.670 115.700 -0.252 0.000 2.498 135 S HA 0.549 5.016 4.470 -0.005 0.000 0.317 135 S C -0.285 174.187 174.600 -0.213 0.000 1.090 135 S CA -0.551 57.523 58.200 -0.210 0.000 1.089 135 S CB 1.351 64.464 63.200 -0.145 0.000 0.997 135 S HN 0.735 nan 8.310 nan 0.000 0.470 136 V N 3.493 123.270 119.914 -0.230 0.000 2.407 136 V HA 0.461 4.578 4.120 -0.005 0.000 0.278 136 V C -0.014 176.102 176.094 0.037 0.000 1.037 136 V CA -0.687 61.563 62.300 -0.083 0.000 0.900 136 V CB 1.033 32.832 31.823 -0.039 0.000 0.983 136 V HN 0.642 nan 8.190 nan 0.000 0.459 137 V N 3.878 123.874 119.914 0.137 0.000 2.513 137 V HA 0.493 4.610 4.120 -0.005 0.000 0.299 137 V C -0.188 175.963 176.094 0.096 0.000 1.035 137 V CA -0.418 61.915 62.300 0.055 0.000 0.889 137 V CB 1.812 33.521 31.823 -0.191 0.000 0.988 137 V HN 1.042 nan 8.190 nan 0.000 0.440 138 c N 6.113 124.704 118.600 -0.014 0.000 2.397 138 c HA 0.722 5.289 4.570 -0.005 0.000 0.325 138 c C -0.951 173.035 174.090 -0.174 0.000 1.201 138 c CA -0.709 55.545 56.329 -0.125 0.000 1.377 138 c CB 0.054 42.441 42.510 -0.205 0.000 2.038 138 c HN 0.671 nan 8.230 nan 0.000 0.457 139 F N 5.954 125.998 119.950 0.157 0.000 2.415 139 F HA 0.661 5.184 4.527 -0.006 0.000 0.348 139 F C -0.022 175.815 175.800 0.063 0.000 1.119 139 F CA -0.970 57.099 58.000 0.114 0.000 1.069 139 F CB 1.108 40.209 39.000 0.168 0.000 1.124 139 F HN 0.263 nan 8.300 nan 0.000 0.472 140 L N 4.714 126.088 121.223 0.252 0.000 2.318 140 L HA 0.432 4.769 4.340 -0.005 0.000 0.277 140 L C -0.530 176.551 176.870 0.352 0.000 1.008 140 L CA -0.234 54.711 54.840 0.176 0.000 0.846 140 L CB 0.616 42.671 42.059 -0.007 0.000 1.220 140 L HN 0.436 nan 8.230 nan 0.000 0.423 141 N N 2.195 121.073 118.700 0.296 0.000 2.321 141 N HA 0.381 5.118 4.740 -0.005 0.000 0.299 141 N C -0.472 175.176 175.510 0.229 0.000 1.048 141 N CA -0.801 52.389 53.050 0.234 0.000 0.836 141 N CB 1.458 40.026 38.487 0.135 0.000 1.269 141 N HN 0.428 nan 8.380 nan 0.000 0.486 142 N N 0.096 118.855 118.700 0.099 0.000 2.726 142 N HA -0.202 4.535 4.740 -0.005 0.000 0.253 142 N C -1.405 174.178 175.510 0.123 0.000 1.059 142 N CA 0.613 53.686 53.050 0.038 0.000 0.701 142 N CB -1.460 37.057 38.487 0.050 0.000 0.899 142 N HN 0.467 nan 8.380 nan 0.000 0.548 143 F N -1.858 118.155 119.950 0.104 0.000 2.575 143 F HA 0.851 5.375 4.527 -0.005 0.000 0.330 143 F C -0.385 175.588 175.800 0.288 0.000 1.056 143 F CA -1.365 56.681 58.000 0.077 0.000 0.964 143 F CB 1.273 40.152 39.000 -0.201 0.000 1.258 143 F HN 0.005 nan 8.300 nan 0.000 0.484 144 Y N 1.970 122.528 120.300 0.430 0.000 2.482 144 Y HA 0.494 5.041 4.550 -0.006 0.000 0.334 144 Y C -2.753 173.471 175.900 0.541 0.000 1.091 144 Y CA -2.227 56.146 58.100 0.455 0.000 1.027 144 Y CB 2.512 41.128 38.460 0.260 0.000 1.306 144 Y HN 0.505 nan 8.280 nan 0.000 0.446 145 P HA 0.038 nan 4.420 nan 0.000 0.282 145 P C -0.176 177.123 177.300 -0.002 0.000 1.286 145 P CA 0.091 62.814 63.100 -0.629 0.000 0.777 145 P CB 1.058 32.491 31.700 -0.445 0.000 1.184 146 K N -0.315 119.881 120.400 -0.340 0.000 2.217 146 K HA -0.050 4.267 4.320 -0.005 0.000 0.202 146 K C 0.532 177.161 176.600 0.050 0.000 1.051 146 K CA 1.049 57.067 56.287 -0.448 0.000 0.952 146 K CB -0.820 30.999 32.500 -1.135 0.000 0.736 146 K HN 0.280 nan 8.250 nan 0.000 0.453 147 D N 1.189 121.604 120.400 0.025 0.000 2.363 147 D HA 0.036 4.673 4.640 -0.005 0.000 0.263 147 D C -0.669 175.752 176.300 0.202 0.000 1.258 147 D CA 0.476 54.514 54.000 0.062 0.000 0.907 147 D CB 0.198 40.986 40.800 -0.020 0.000 1.107 147 D HN 0.238 nan 8.370 nan 0.000 0.495 148 I N 3.090 123.764 120.570 0.172 0.000 2.802 148 I HA 0.223 4.390 4.170 -0.005 0.000 0.298 148 I C -1.193 174.970 176.117 0.076 0.000 1.176 148 I CA -0.867 60.482 61.300 0.081 0.000 1.025 148 I CB 2.426 40.282 38.000 -0.240 0.000 1.243 148 I HN 0.141 nan 8.210 nan 0.000 0.424 149 N N 4.680 123.391 118.700 0.018 0.000 2.372 149 N HA 0.639 5.376 4.740 -0.005 0.000 0.285 149 N C -1.789 173.701 175.510 -0.032 0.000 1.008 149 N CA -0.343 52.719 53.050 0.020 0.000 0.880 149 N CB 1.890 40.383 38.487 0.010 0.000 1.239 149 N HN 0.245 nan 8.380 nan 0.000 0.484 150 V N 2.760 122.661 119.914 -0.022 0.000 2.555 150 V HA 0.519 4.635 4.120 -0.005 0.000 0.302 150 V C -0.325 175.722 176.094 -0.079 0.000 1.038 150 V CA -0.726 61.513 62.300 -0.101 0.000 0.887 150 V CB 1.694 33.430 31.823 -0.146 0.000 0.991 150 V HN 0.622 nan 8.190 nan 0.000 0.434 151 K N 2.763 123.067 120.400 -0.160 0.000 2.443 151 K HA 0.511 4.828 4.320 -0.005 0.000 0.252 151 K C -1.963 174.539 176.600 -0.164 0.000 0.933 151 K CA -0.463 55.775 56.287 -0.081 0.000 0.792 151 K CB 1.687 34.159 32.500 -0.047 0.000 1.185 151 K HN 0.621 nan 8.250 nan 0.000 0.425 152 W N 3.613 124.906 121.300 -0.011 0.000 2.478 152 W HA 0.435 5.092 4.660 -0.006 0.000 0.318 152 W C -0.304 176.198 176.519 -0.027 0.000 1.062 152 W CA -0.540 56.801 57.345 -0.007 0.000 1.210 152 W CB 1.486 30.953 29.460 0.011 0.000 1.325 152 W HN 0.155 nan 8.180 nan 0.000 0.496 153 K N 4.703 125.227 120.400 0.208 0.000 2.345 153 K HA 0.611 4.927 4.320 -0.005 0.000 0.255 153 K C -1.041 175.557 176.600 -0.003 0.000 0.934 153 K CA -0.956 55.367 56.287 0.059 0.000 0.801 153 K CB 2.359 34.849 32.500 -0.018 0.000 1.137 153 K HN 0.387 nan 8.250 nan 0.000 0.424 154 I N 2.445 122.936 120.570 -0.131 0.000 2.389 154 I HA 0.085 4.251 4.170 -0.005 0.000 0.288 154 I C -0.599 175.281 176.117 -0.395 0.000 0.999 154 I CA -0.588 60.486 61.300 -0.375 0.000 1.129 154 I CB 1.484 39.211 38.000 -0.455 0.000 1.288 154 I HN 0.609 nan 8.210 nan 0.000 0.444 155 D N 5.840 125.989 120.400 -0.419 0.000 2.740 155 D HA -0.202 4.434 4.640 -0.005 0.000 0.231 155 D C 1.231 177.427 176.300 -0.172 0.000 1.194 155 D CA 1.606 55.449 54.000 -0.262 0.000 0.673 155 D CB -0.766 39.918 40.800 -0.193 0.000 0.995 155 D HN 1.138 nan 8.370 nan 0.000 0.411 156 G N -0.576 108.132 108.800 -0.153 0.000 2.353 156 G HA2 -0.364 3.593 3.960 -0.005 0.000 0.258 156 G HA3 -0.364 3.593 3.960 -0.005 0.000 0.258 156 G C 0.441 175.292 174.900 -0.081 0.000 1.013 156 G CA 0.927 45.967 45.100 -0.100 0.000 0.622 156 G HN 1.092 nan 8.290 nan 0.000 0.535 157 S N 0.550 116.191 115.700 -0.098 0.000 2.499 157 S HA 0.498 4.965 4.470 -0.005 0.000 0.279 157 S C 0.250 174.820 174.600 -0.050 0.000 1.219 157 S CA 0.207 58.364 58.200 -0.071 0.000 1.062 157 S CB 1.291 64.441 63.200 -0.083 0.000 0.978 157 S HN 0.474 nan 8.310 nan 0.000 0.489 158 E N 3.074 123.263 120.200 -0.019 0.000 2.392 158 E HA 0.123 4.469 4.350 -0.005 0.000 0.264 158 E C -0.212 176.402 176.600 0.023 0.000 1.024 158 E CA -0.143 56.266 56.400 0.016 0.000 0.903 158 E CB 0.544 30.256 29.700 0.019 0.000 0.963 158 E HN 0.546 nan 8.360 nan 0.000 0.432 159 R N 3.049 123.588 120.500 0.065 0.000 2.534 159 R HA 0.116 4.452 4.340 -0.005 0.000 0.301 159 R C 0.282 176.624 176.300 0.070 0.000 0.961 159 R CA -0.501 55.628 56.100 0.048 0.000 0.871 159 R CB 1.196 31.512 30.300 0.025 0.000 1.170 159 R HN 0.655 nan 8.270 nan 0.000 0.446 160 Q N 1.497 121.323 119.800 0.042 0.000 2.252 160 Q HA 0.108 4.445 4.340 -0.005 0.000 0.195 160 Q C 0.128 176.149 176.000 0.034 0.000 0.974 160 Q CA 0.883 56.715 55.803 0.049 0.000 0.846 160 Q CB -0.030 28.732 28.738 0.040 0.000 0.943 160 Q HN 0.588 nan 8.270 nan 0.000 0.516 161 N N -0.735 117.974 118.700 0.015 0.000 2.508 161 N HA 0.361 5.098 4.740 -0.005 0.000 0.285 161 N C 0.176 175.669 175.510 -0.028 0.000 1.144 161 N CA 0.557 53.608 53.050 0.003 0.000 0.978 161 N CB 1.108 39.601 38.487 0.009 0.000 1.180 161 N HN 0.387 nan 8.380 nan 0.000 0.484 162 G N -0.235 108.545 108.800 -0.034 0.000 2.148 162 G HA2 -0.198 3.758 3.960 -0.005 0.000 0.203 162 G HA3 -0.198 3.758 3.960 -0.005 0.000 0.203 162 G C -0.616 174.217 174.900 -0.111 0.000 0.993 162 G CA -0.460 44.599 45.100 -0.069 0.000 0.661 162 G HN 0.432 nan 8.290 nan 0.000 0.518 163 V N 1.428 121.300 119.914 -0.071 0.000 2.409 163 V HA 0.726 4.843 4.120 -0.005 0.000 0.291 163 V C 0.199 176.305 176.094 0.020 0.000 1.020 163 V CA -0.671 61.593 62.300 -0.061 0.000 0.848 163 V CB 1.644 33.466 31.823 -0.002 0.000 0.990 163 V HN 0.307 nan 8.190 nan 0.000 0.430 164 L N 5.113 126.348 121.223 0.020 0.000 2.362 164 L HA 0.650 4.987 4.340 -0.005 0.000 0.275 164 L C -0.457 176.429 176.870 0.026 0.000 0.998 164 L CA -0.536 54.329 54.840 0.042 0.000 0.820 164 L CB 2.022 44.099 42.059 0.030 0.000 1.270 164 L HN 0.513 nan 8.230 nan 0.000 0.415 165 N N 1.236 119.937 118.700 0.003 0.000 2.361 165 N HA 0.567 5.304 4.740 -0.005 0.000 0.302 165 N C -1.070 174.297 175.510 -0.239 0.000 1.074 165 N CA -0.447 52.462 53.050 -0.235 0.000 0.850 165 N CB 2.245 40.487 38.487 -0.408 0.000 1.228 165 N HN 0.484 nan 8.380 nan 0.000 0.491 166 S N 1.117 116.589 115.700 -0.381 0.000 2.548 166 S HA 0.616 5.083 4.470 -0.005 0.000 0.276 166 S C -1.740 172.785 174.600 -0.125 0.000 1.129 166 S CA -0.742 57.429 58.200 -0.049 0.000 0.931 166 S CB 0.693 63.923 63.200 0.051 0.000 1.068 166 S HN 0.426 nan 8.310 nan 0.000 0.480 167 W N 3.215 124.585 121.300 0.118 0.000 2.666 167 W HA 0.338 4.995 4.660 -0.005 0.000 0.334 167 W C 0.504 177.088 176.519 0.109 0.000 1.051 167 W CA -0.850 56.573 57.345 0.130 0.000 1.224 167 W CB 1.819 31.352 29.460 0.120 0.000 1.405 167 W HN 0.792 nan 8.180 nan 0.000 0.513 168 T N -1.122 113.614 114.554 0.305 0.000 2.813 168 T HA 0.112 4.459 4.350 -0.005 0.000 0.297 168 T C 0.104 174.944 174.700 0.233 0.000 1.036 168 T CA -0.556 61.664 62.100 0.199 0.000 1.044 168 T CB 1.254 70.186 68.868 0.106 0.000 0.993 168 T HN 0.190 nan 8.240 nan 0.000 0.535 169 D N 0.839 121.328 120.400 0.148 0.000 2.357 169 D HA 0.078 4.715 4.640 -0.005 0.000 0.242 169 D C 0.417 176.743 176.300 0.043 0.000 1.153 169 D CA -0.150 53.928 54.000 0.130 0.000 0.918 169 D CB 0.623 41.469 40.800 0.077 0.000 1.181 169 D HN 0.658 nan 8.370 nan 0.000 0.435 170 Q N 1.332 121.118 119.800 -0.023 0.000 2.286 170 Q HA -0.081 4.256 4.340 -0.005 0.000 0.290 170 Q C -0.117 175.759 176.000 -0.206 0.000 1.049 170 Q CA 0.236 55.829 55.803 -0.350 0.000 0.923 170 Q CB 0.558 29.073 28.738 -0.371 0.000 1.183 170 Q HN 0.341 nan 8.270 nan 0.000 0.383 171 D N 1.663 121.917 120.400 -0.242 0.000 2.414 171 D HA -0.045 4.592 4.640 -0.005 0.000 0.242 171 D C 0.479 176.715 176.300 -0.108 0.000 1.129 171 D CA 0.341 54.259 54.000 -0.137 0.000 0.885 171 D CB 0.960 41.684 40.800 -0.127 0.000 1.198 171 D HN 0.715 nan 8.370 nan 0.000 0.437 172 S N 2.532 118.194 115.700 -0.063 0.000 2.603 172 S HA -0.013 4.454 4.470 -0.005 0.000 0.220 172 S C 0.984 175.561 174.600 -0.038 0.000 0.967 172 S CA 0.301 58.478 58.200 -0.039 0.000 0.920 172 S CB 0.335 63.527 63.200 -0.013 0.000 0.773 172 S HN 0.382 nan 8.310 nan 0.000 0.529 173 K N 1.702 122.073 120.400 -0.049 0.000 2.312 173 K HA 0.174 4.491 4.320 -0.005 0.000 0.206 173 K C 1.280 177.844 176.600 -0.060 0.000 1.121 173 K CA 0.932 57.192 56.287 -0.045 0.000 0.923 173 K CB -0.258 32.222 32.500 -0.034 0.000 1.162 173 K HN 0.413 nan 8.250 nan 0.000 0.478 174 D N -0.228 120.130 120.400 -0.071 0.000 2.350 174 D HA 0.074 4.711 4.640 -0.005 0.000 0.213 174 D C -0.338 175.889 176.300 -0.122 0.000 1.031 174 D CA 0.086 54.038 54.000 -0.080 0.000 0.861 174 D CB 0.280 41.044 40.800 -0.059 0.000 0.926 174 D HN -0.038 nan 8.370 nan 0.000 0.520 175 S N -0.984 114.627 115.700 -0.149 0.000 3.635 175 S HA -0.164 4.303 4.470 -0.005 0.000 0.328 175 S C 0.421 174.861 174.600 -0.266 0.000 1.135 175 S CA 0.944 59.016 58.200 -0.214 0.000 0.942 175 S CB -2.632 60.434 63.200 -0.224 0.000 0.930 175 S HN 0.846 nan 8.310 nan 0.000 0.512 176 T N -1.735 112.672 114.554 -0.246 0.000 2.938 176 T HA 0.801 5.148 4.350 -0.005 0.000 0.285 176 T C -0.391 174.048 174.700 -0.434 0.000 1.028 176 T CA -0.749 61.234 62.100 -0.194 0.000 1.005 176 T CB 1.227 70.048 68.868 -0.078 0.000 1.157 176 T HN 0.167 nan 8.240 nan 0.000 0.550 177 Y N -0.705 119.410 120.300 -0.308 0.000 2.549 177 Y HA 0.685 5.231 4.550 -0.006 0.000 0.339 177 Y C 0.519 175.995 175.900 -0.707 0.000 1.053 177 Y CA -0.683 57.128 58.100 -0.482 0.000 1.105 177 Y CB 2.696 40.789 38.460 -0.611 0.000 1.258 177 Y HN 0.805 nan 8.280 nan 0.000 0.478 178 S N 1.916 117.518 115.700 -0.163 0.000 2.618 178 S HA 0.683 5.150 4.470 -0.005 0.000 0.277 178 S C -1.444 173.276 174.600 0.200 0.000 1.138 178 S CA -0.927 57.287 58.200 0.022 0.000 0.844 178 S CB 2.230 65.454 63.200 0.040 0.000 1.127 178 S HN 0.608 nan 8.310 nan 0.000 0.474 179 M N 2.219 121.961 119.600 0.237 0.000 2.465 179 M HA 0.455 4.931 4.480 -0.005 0.000 0.284 179 M C -1.644 174.699 176.300 0.072 0.000 1.212 179 M CA -0.405 54.898 55.300 0.004 0.000 0.910 179 M CB 2.190 34.736 32.600 -0.092 0.000 1.725 179 M HN 0.835 nan 8.290 nan 0.000 0.477 180 S N 1.542 117.238 115.700 -0.007 0.000 2.482 180 S HA 0.728 5.195 4.470 -0.005 0.000 0.303 180 S C -0.949 173.629 174.600 -0.038 0.000 1.091 180 S CA -0.625 57.649 58.200 0.124 0.000 1.057 180 S CB 1.968 65.322 63.200 0.257 0.000 1.031 180 S HN 0.607 nan 8.310 nan 0.000 0.485 181 S N 1.788 117.505 115.700 0.028 0.000 2.659 181 S HA 0.659 5.126 4.470 -0.005 0.000 0.312 181 S C -0.950 173.817 174.600 0.279 0.000 1.114 181 S CA -0.464 57.815 58.200 0.131 0.000 1.063 181 S CB 0.901 64.199 63.200 0.164 0.000 0.996 181 S HN 0.827 nan 8.310 nan 0.000 0.478 182 T N 4.887 119.532 114.554 0.152 0.000 2.779 182 T HA 0.481 4.828 4.350 -0.005 0.000 0.280 182 T C -0.787 173.811 174.700 -0.171 0.000 0.987 182 T CA -0.441 61.671 62.100 0.020 0.000 0.966 182 T CB 1.153 70.005 68.868 -0.026 0.000 0.933 182 T HN 0.515 nan 8.240 nan 0.000 0.442 183 L N 3.737 124.668 121.223 -0.486 0.000 2.280 183 L HA 0.572 4.909 4.340 -0.005 0.000 0.287 183 L C -0.301 176.343 176.870 -0.377 0.000 1.023 183 L CA 0.106 54.551 54.840 -0.658 0.000 0.819 183 L CB 1.044 42.310 42.059 -1.322 0.000 1.212 183 L HN 0.589 nan 8.230 nan 0.000 0.420 184 T N 6.398 120.807 114.554 -0.241 0.000 2.794 184 T HA 0.718 5.065 4.350 -0.005 0.000 0.280 184 T C -0.345 174.285 174.700 -0.116 0.000 0.987 184 T CA -0.327 61.677 62.100 -0.161 0.000 0.993 184 T CB 0.983 69.785 68.868 -0.109 0.000 0.939 184 T HN 0.477 nan 8.240 nan 0.000 0.449 185 L N 1.329 122.502 121.223 -0.082 0.000 2.341 185 L HA 0.631 4.967 4.340 -0.005 0.000 0.254 185 L C 0.764 177.633 176.870 -0.003 0.000 1.040 185 L CA -1.483 53.349 54.840 -0.013 0.000 0.837 185 L CB 1.838 43.934 42.059 0.062 0.000 1.425 185 L HN 0.647 nan 8.230 nan 0.000 0.414 186 T N -3.097 111.474 114.554 0.028 0.000 2.766 186 T HA 0.095 4.442 4.350 -0.005 0.000 0.295 186 T C 0.781 175.517 174.700 0.061 0.000 1.024 186 T CA -0.325 61.792 62.100 0.028 0.000 1.018 186 T CB 1.183 70.068 68.868 0.028 0.000 1.002 186 T HN 0.778 nan 8.240 nan 0.000 0.532 187 K N 0.187 120.616 120.400 0.048 0.000 2.103 187 K HA -0.159 4.158 4.320 -0.005 0.000 0.204 187 K C 1.769 178.447 176.600 0.130 0.000 1.052 187 K CA 1.564 57.905 56.287 0.090 0.000 0.945 187 K CB -0.438 32.092 32.500 0.050 0.000 0.722 187 K HN 0.758 nan 8.250 nan 0.000 0.443 188 D N 1.113 121.558 120.400 0.075 0.000 2.137 188 D HA -0.227 4.409 4.640 -0.005 0.000 0.189 188 D C 1.852 178.185 176.300 0.055 0.000 0.998 188 D CA 1.607 55.637 54.000 0.051 0.000 0.839 188 D CB -0.031 40.785 40.800 0.027 0.000 0.962 188 D HN 0.201 nan 8.370 nan 0.000 0.446 189 E N -1.058 119.186 120.200 0.074 0.000 2.085 189 E HA -0.210 4.137 4.350 -0.005 0.000 0.194 189 E C 2.126 178.826 176.600 0.167 0.000 0.994 189 E CA 0.778 57.230 56.400 0.086 0.000 0.801 189 E CB -0.496 29.280 29.700 0.127 0.000 0.743 189 E HN 0.503 nan 8.360 nan 0.000 0.453 190 Y N 1.899 122.265 120.300 0.109 0.000 2.114 190 Y HA -0.218 4.329 4.550 -0.005 0.000 0.282 190 Y C 1.767 177.790 175.900 0.205 0.000 1.165 190 Y CA 2.043 60.251 58.100 0.179 0.000 1.148 190 Y CB -0.086 38.407 38.460 0.054 0.000 0.972 190 Y HN 0.022 nan 8.280 nan 0.000 0.504 191 E N -0.342 119.885 120.200 0.045 0.000 2.502 191 E HA -0.039 4.308 4.350 -0.005 0.000 0.194 191 E C 1.700 178.233 176.600 -0.112 0.000 1.062 191 E CA 0.078 56.439 56.400 -0.066 0.000 0.867 191 E CB 0.047 29.779 29.700 0.052 0.000 0.888 191 E HN 0.577 nan 8.360 nan 0.000 0.510 192 R N -0.162 120.226 120.500 -0.186 0.000 2.299 192 R HA 0.096 4.432 4.340 -0.005 0.000 0.197 192 R C 0.189 176.203 176.300 -0.477 0.000 0.971 192 R CA 0.473 56.376 56.100 -0.328 0.000 1.030 192 R CB 0.030 30.090 30.300 -0.400 0.000 0.932 192 R HN 0.220 nan 8.270 nan 0.000 0.477 193 H N -0.926 118.081 119.070 -0.106 0.000 2.679 193 H HA 0.357 4.910 4.556 -0.005 0.000 0.367 193 H C 0.257 175.431 175.328 -0.258 0.000 1.162 193 H CA -0.841 55.084 56.048 -0.204 0.000 1.181 193 H CB 1.723 31.318 29.762 -0.279 0.000 1.693 193 H HN -0.044 nan 8.280 nan 0.000 0.538 194 N N 0.096 118.698 118.700 -0.164 0.000 2.257 194 N HA 0.000 4.737 4.740 -0.005 0.000 0.200 194 N C -0.338 175.037 175.510 -0.225 0.000 1.163 194 N CA 0.193 53.157 53.050 -0.143 0.000 0.891 194 N CB 1.046 39.484 38.487 -0.081 0.000 1.067 194 N HN 0.325 nan 8.380 nan 0.000 0.497 195 S N 0.360 115.785 115.700 -0.457 0.000 2.594 195 S HA 0.502 4.969 4.470 -0.005 0.000 0.296 195 S C -1.736 172.388 174.600 -0.793 0.000 1.124 195 S CA -0.525 57.390 58.200 -0.476 0.000 1.011 195 S CB 0.527 63.558 63.200 -0.283 0.000 1.016 195 S HN 0.072 nan 8.310 nan 0.000 0.485 196 Y N 2.125 122.094 120.300 -0.552 0.000 2.376 196 Y HA 0.560 5.107 4.550 -0.005 0.000 0.340 196 Y C 0.569 176.298 175.900 -0.285 0.000 0.965 196 Y CA -0.619 57.221 58.100 -0.434 0.000 1.078 196 Y CB 2.563 40.658 38.460 -0.609 0.000 1.193 196 Y HN 0.550 nan 8.280 nan 0.000 0.452 197 T N 2.561 117.160 114.554 0.075 0.000 2.861 197 T HA 0.376 4.723 4.350 -0.005 0.000 0.287 197 T C -1.421 173.216 174.700 -0.105 0.000 1.003 197 T CA -0.576 61.517 62.100 -0.012 0.000 0.977 197 T CB 1.097 69.929 68.868 -0.060 0.000 0.996 197 T HN 0.765 nan 8.240 nan 0.000 0.448 198 c N 4.028 122.449 118.600 -0.299 0.000 2.340 198 c HA 0.637 5.204 4.570 -0.005 0.000 0.323 198 c C -0.446 173.410 174.090 -0.390 0.000 1.260 198 c CA -0.438 55.491 56.329 -0.667 0.000 1.464 198 c CB -0.391 41.606 42.510 -0.856 0.000 2.156 198 c HN 0.938 nan 8.230 nan 0.000 0.476 199 E N 3.740 123.726 120.200 -0.357 0.000 2.165 199 E HA 0.595 4.942 4.350 -0.005 0.000 0.266 199 E C -0.681 175.800 176.600 -0.198 0.000 0.889 199 E CA -0.215 56.058 56.400 -0.212 0.000 0.756 199 E CB 1.934 31.547 29.700 -0.146 0.000 1.131 199 E HN 0.868 nan 8.360 nan 0.000 0.411 200 A N 2.922 125.645 122.820 -0.161 0.000 2.288 200 A HA 0.522 4.839 4.320 -0.005 0.000 0.320 200 A C -0.293 177.237 177.584 -0.089 0.000 1.217 200 A CA -0.537 51.412 52.037 -0.148 0.000 0.840 200 A CB 1.009 19.902 19.000 -0.179 0.000 1.179 200 A HN 0.467 nan 8.150 nan 0.000 0.504 201 T N 3.069 117.584 114.554 -0.064 0.000 2.771 201 T HA 0.559 4.906 4.350 -0.005 0.000 0.281 201 T C -0.514 174.203 174.700 0.028 0.000 0.982 201 T CA -0.119 61.968 62.100 -0.021 0.000 0.978 201 T CB 0.485 69.340 68.868 -0.023 0.000 0.930 201 T HN 0.735 nan 8.240 nan 0.000 0.447 202 H N 1.482 120.501 119.070 -0.085 0.000 3.016 202 H HA 0.324 4.877 4.556 -0.006 0.000 0.362 202 H C 0.791 176.101 175.328 -0.031 0.000 1.233 202 H CA -0.743 55.257 56.048 -0.081 0.000 1.124 202 H CB 1.821 31.505 29.762 -0.130 0.000 1.850 202 H HN 0.510 nan 8.280 nan 0.000 0.549 203 K N 0.434 120.434 120.400 -0.667 0.000 2.117 203 K HA -0.213 4.103 4.320 -0.005 0.000 0.215 203 K C 1.502 177.987 176.600 -0.193 0.000 1.053 203 K CA 2.813 58.845 56.287 -0.425 0.000 0.935 203 K CB -0.331 31.854 32.500 -0.526 0.000 0.719 203 K HN 0.732 nan 8.250 nan 0.000 0.460 204 T N -2.051 112.433 114.554 -0.117 0.000 2.977 204 T HA -0.041 4.306 4.350 -0.005 0.000 0.271 204 T C 1.093 175.815 174.700 0.037 0.000 1.105 204 T CA 0.740 62.867 62.100 0.045 0.000 1.116 204 T CB 0.081 69.064 68.868 0.191 0.000 0.878 204 T HN 0.107 nan 8.240 nan 0.000 0.509 205 S N -1.526 114.185 115.700 0.019 0.000 2.550 205 S HA 0.477 4.944 4.470 -0.005 0.000 0.270 205 S C 0.578 175.176 174.600 -0.004 0.000 1.145 205 S CA -0.294 57.914 58.200 0.013 0.000 0.852 205 S CB 1.716 64.930 63.200 0.024 0.000 1.119 205 S HN 0.060 nan 8.310 nan 0.000 0.465 206 T N 1.616 116.167 114.554 -0.005 0.000 3.009 206 T HA 0.247 4.594 4.350 -0.005 0.000 0.258 206 T C 0.463 175.157 174.700 -0.010 0.000 1.063 206 T CA 0.741 62.834 62.100 -0.010 0.000 1.139 206 T CB -0.230 68.633 68.868 -0.009 0.000 0.890 206 T HN 0.578 nan 8.240 nan 0.000 0.471 207 S N 3.634 119.329 115.700 -0.007 0.000 2.545 207 S HA 0.431 4.898 4.470 -0.005 0.000 0.275 207 S C -2.384 172.209 174.600 -0.012 0.000 1.299 207 S CA -1.113 57.080 58.200 -0.010 0.000 1.048 207 S CB 1.275 64.470 63.200 -0.008 0.000 0.938 207 S HN 0.407 nan 8.310 nan 0.000 0.496 208 P HA 0.314 nan 4.420 nan 0.000 0.274 208 P C -0.824 176.455 177.300 -0.034 0.000 1.246 208 P CA -0.529 62.553 63.100 -0.030 0.000 0.795 208 P CB 0.506 32.180 31.700 -0.043 0.000 1.006 209 I N 1.130 121.673 120.570 -0.044 0.000 2.301 209 I HA 0.127 4.294 4.170 -0.005 0.000 0.292 209 I C 0.047 176.122 176.117 -0.071 0.000 1.046 209 I CA -0.591 60.680 61.300 -0.048 0.000 1.282 209 I CB 0.812 38.784 38.000 -0.046 0.000 1.409 209 I HN -0.031 nan 8.210 nan 0.000 0.484 210 V N 7.473 127.351 119.914 -0.061 0.000 2.370 210 V HA 0.434 4.551 4.120 -0.005 0.000 0.279 210 V C 0.138 176.193 176.094 -0.064 0.000 1.029 210 V CA -0.680 61.577 62.300 -0.072 0.000 0.870 210 V CB 1.157 32.945 31.823 -0.057 0.000 0.984 210 V HN 0.541 nan 8.190 nan 0.000 0.451 211 K N 2.777 123.129 120.400 -0.081 0.000 2.427 211 K HA 0.756 5.073 4.320 -0.005 0.000 0.252 211 K C -0.702 175.881 176.600 -0.029 0.000 0.931 211 K CA -0.353 55.902 56.287 -0.053 0.000 0.793 211 K CB 2.400 34.860 32.500 -0.066 0.000 1.211 211 K HN 0.691 nan 8.250 nan 0.000 0.426 212 S N 2.107 117.822 115.700 0.026 0.000 2.638 212 S HA 0.855 5.321 4.470 -0.005 0.000 0.274 212 S C -1.803 172.906 174.600 0.182 0.000 1.157 212 S CA -0.746 57.483 58.200 0.049 0.000 0.826 212 S CB 0.873 64.061 63.200 -0.019 0.000 1.139 212 S HN 0.476 nan 8.310 nan 0.000 0.474 213 F N 0.224 120.220 119.950 0.076 0.000 2.668 213 F HA 0.654 5.178 4.527 -0.006 0.000 0.309 213 F C -1.270 174.596 175.800 0.110 0.000 1.117 213 F CA -0.971 57.079 58.000 0.082 0.000 0.951 213 F CB 0.895 39.948 39.000 0.089 0.000 1.323 213 F HN 0.549 nan 8.300 nan 0.000 0.451 214 N N 1.605 120.464 118.700 0.265 0.000 2.400 214 N HA 0.406 5.143 4.740 -0.005 0.000 0.288 214 N C -1.119 174.606 175.510 0.358 0.000 1.024 214 N CA -1.083 52.067 53.050 0.167 0.000 0.894 214 N CB 1.785 40.323 38.487 0.084 0.000 1.173 214 N HN 0.567 nan 8.380 nan 0.000 0.487 215 R N 1.626 122.313 120.500 0.310 0.000 2.623 215 R HA -0.030 4.307 4.340 -0.005 0.000 0.271 215 R C 0.016 176.432 176.300 0.192 0.000 1.043 215 R CA 0.112 56.410 56.100 0.330 0.000 1.083 215 R CB 0.160 30.581 30.300 0.202 0.000 0.974 215 R HN 0.650 nan 8.270 nan 0.000 0.436 216 N N 0.986 119.790 118.700 0.175 0.000 2.693 216 N HA -0.244 4.493 4.740 -0.005 0.000 0.249 216 N C -0.395 175.168 175.510 0.088 0.000 1.119 216 N CA 1.429 54.545 53.050 0.110 0.000 0.717 216 N CB -1.020 37.518 38.487 0.085 0.000 1.071 216 N HN 0.657 nan 8.380 nan 0.000 0.555 217 E N 0.000 120.263 120.200 0.106 0.000 2.725 217 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 217 E CA 0.000 56.449 56.400 0.081 0.000 0.976 217 E CB 0.000 29.761 29.700 0.101 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440