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 1ezu_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVQPLEKIAP YPQAEKGMKR QVIQLTPQED ESTLKVELLI GQTLEVDcNL DATA SEQUENCE HRLGGKLENK TLEGWGFPYY VFDKVSSPVS TMMAcPDGKK EKKFVTAYLG DATA SEQUENCE DAGMLRYNSK LPIVVYTPDN VDVKYRVWKA EEKIDNAVVR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.201 58.200 0.001 0.000 1.107 3 S CB 0.000 63.201 63.200 0.002 0.000 0.593 4 V N 2.236 122.149 119.914 -0.003 0.000 2.655 4 V HA 0.583 4.702 4.120 -0.001 0.000 0.300 4 V C -0.050 176.042 176.094 -0.003 0.000 1.044 4 V CA -0.575 61.722 62.300 -0.005 0.000 1.095 4 V CB 0.748 32.562 31.823 -0.015 0.000 0.952 4 V HN 0.483 nan 8.190 nan 0.000 0.485 5 Q N 3.882 123.684 119.800 0.003 0.000 2.352 5 Q HA 0.357 4.697 4.340 -0.001 0.000 0.260 5 Q C -2.118 173.886 176.000 0.007 0.000 0.976 5 Q CA -1.351 54.458 55.803 0.011 0.000 0.881 5 Q CB 0.618 29.371 28.738 0.024 0.000 1.235 5 Q HN 0.708 nan 8.270 nan 0.000 0.419 6 P HA -0.067 nan 4.420 nan 0.000 0.265 6 P C 0.736 178.047 177.300 0.018 0.000 1.187 6 P CA -0.121 62.983 63.100 0.006 0.000 0.766 6 P CB 0.539 32.245 31.700 0.010 0.000 0.820 7 L N 3.080 124.308 121.223 0.007 0.000 2.079 7 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 7 L C 1.893 178.829 176.870 0.111 0.000 1.081 7 L CA 1.980 56.845 54.840 0.042 0.000 0.752 7 L CB -0.738 41.307 42.059 -0.023 0.000 0.896 7 L HN 0.373 nan 8.230 nan 0.000 0.433 8 E N -0.179 120.056 120.200 0.059 0.000 2.110 8 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 8 E C 2.103 178.717 176.600 0.023 0.000 0.988 8 E CA 1.615 58.035 56.400 0.032 0.000 0.804 8 E CB -0.432 29.278 29.700 0.016 0.000 0.745 8 E HN 0.482 nan 8.360 nan 0.000 0.458 9 K N 0.475 120.898 120.400 0.039 0.000 2.569 9 K HA 0.125 4.445 4.320 -0.001 0.000 0.193 9 K C 1.428 178.072 176.600 0.072 0.000 1.026 9 K CA 0.673 56.989 56.287 0.049 0.000 1.093 9 K CB -0.683 31.843 32.500 0.044 0.000 0.849 9 K HN 0.190 nan 8.250 nan 0.000 0.509 10 I N -2.043 118.573 120.570 0.077 0.000 3.873 10 I HA 0.398 4.568 4.170 -0.001 0.000 0.284 10 I C 0.722 176.842 176.117 0.005 0.000 1.186 10 I CA 0.381 61.758 61.300 0.128 0.000 1.362 10 I CB 1.186 39.304 38.000 0.197 0.000 1.432 10 I HN 0.342 nan 8.210 nan 0.000 0.454 11 A N 0.250 122.958 122.820 -0.187 0.000 2.544 11 A HA 0.534 4.854 4.320 -0.001 0.000 0.291 11 A C -2.652 174.554 177.584 -0.630 0.000 1.055 11 A CA -0.628 50.918 52.037 -0.818 0.000 0.651 11 A CB 0.187 18.384 19.000 -1.337 0.000 1.296 11 A HN -0.150 nan 8.150 nan 0.000 0.431 12 P HA 0.238 nan 4.420 nan 0.000 0.238 12 P C -1.006 176.067 177.300 -0.378 0.000 1.714 12 P CA 0.297 63.146 63.100 -0.418 0.000 0.908 12 P CB -0.938 30.567 31.700 -0.324 0.000 1.893 13 Y N 1.195 121.347 120.300 -0.246 0.000 2.526 13 Y HA 0.095 4.645 4.550 -0.001 0.000 0.330 13 Y C -1.195 174.625 175.900 -0.134 0.000 1.156 13 Y CA -1.970 56.004 58.100 -0.209 0.000 1.419 13 Y CB -0.826 37.562 38.460 -0.119 0.000 1.250 13 Y HN 0.243 nan 8.280 nan 0.000 0.540 14 P HA -0.026 nan 4.420 nan 0.000 0.269 14 P C -0.753 176.642 177.300 0.158 0.000 1.217 14 P CA -0.186 62.926 63.100 0.020 0.000 0.783 14 P CB 0.553 32.183 31.700 -0.116 0.000 0.898 15 Q N 0.612 120.474 119.800 0.104 0.000 2.261 15 Q HA 0.454 4.794 4.340 -0.001 0.000 0.252 15 Q C -0.083 176.012 176.000 0.160 0.000 0.915 15 Q CA -0.403 55.458 55.803 0.097 0.000 0.915 15 Q CB 0.976 29.743 28.738 0.049 0.000 1.204 15 Q HN 0.507 nan 8.270 nan 0.000 0.421 16 A N 3.595 126.492 122.820 0.128 0.000 2.520 16 A HA 0.080 4.399 4.320 -0.001 0.000 0.245 16 A C 0.350 178.002 177.584 0.113 0.000 1.072 16 A CA -0.165 51.965 52.037 0.155 0.000 0.761 16 A CB 0.161 19.177 19.000 0.026 0.000 1.004 16 A HN 0.531 nan 8.150 nan 0.000 0.499 17 E N 1.206 121.484 120.200 0.130 0.000 2.392 17 E HA 0.366 4.716 4.350 -0.001 0.000 0.256 17 E C 0.867 177.506 176.600 0.064 0.000 1.145 17 E CA 0.178 56.626 56.400 0.081 0.000 0.929 17 E CB 0.332 30.077 29.700 0.075 0.000 0.998 17 E HN 0.718 nan 8.360 nan 0.000 0.442 18 K N 0.199 120.627 120.400 0.046 0.000 2.451 18 K HA 0.321 4.640 4.320 -0.001 0.000 0.280 18 K C 1.076 177.701 176.600 0.041 0.000 1.020 18 K CA 0.409 56.718 56.287 0.037 0.000 1.008 18 K CB -0.367 32.150 32.500 0.028 0.000 0.917 18 K HN 0.709 nan 8.250 nan 0.000 0.478 19 G N 0.392 109.216 108.800 0.041 0.000 2.238 19 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.217 19 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.217 19 G C 0.277 175.212 174.900 0.058 0.000 0.996 19 G CA 0.365 45.492 45.100 0.044 0.000 0.632 19 G HN 0.725 nan 8.290 nan 0.000 0.503 20 M N -0.127 119.513 119.600 0.067 0.000 2.691 20 M HA 0.652 5.131 4.480 -0.001 0.000 0.293 20 M C -0.422 175.914 176.300 0.060 0.000 1.259 20 M CA -0.914 54.438 55.300 0.086 0.000 0.827 20 M CB 2.528 35.208 32.600 0.133 0.000 1.753 20 M HN 0.263 nan 8.290 nan 0.000 0.465 21 K N 0.360 120.786 120.400 0.044 0.000 2.512 21 K HA 0.670 4.990 4.320 -0.001 0.000 0.263 21 K C -1.430 175.103 176.600 -0.113 0.000 0.966 21 K CA -1.074 55.201 56.287 -0.020 0.000 0.851 21 K CB 2.678 35.169 32.500 -0.014 0.000 1.395 21 K HN 0.655 nan 8.250 nan 0.000 0.440 22 R N 2.069 122.435 120.500 -0.223 0.000 2.215 22 R HA 0.158 4.498 4.340 -0.001 0.000 0.336 22 R C -0.876 175.252 176.300 -0.288 0.000 0.996 22 R CA -0.239 55.588 56.100 -0.455 0.000 0.847 22 R CB 1.045 31.009 30.300 -0.560 0.000 1.127 22 R HN 0.659 nan 8.270 nan 0.000 0.465 23 Q N 2.367 122.024 119.800 -0.237 0.000 2.235 23 Q HA 0.497 4.837 4.340 -0.001 0.000 0.256 23 Q C -1.011 174.893 176.000 -0.160 0.000 0.951 23 Q CA -1.041 54.676 55.803 -0.144 0.000 0.890 23 Q CB 2.870 31.565 28.738 -0.071 0.000 1.279 23 Q HN 0.311 nan 8.270 nan 0.000 0.444 24 V N 2.942 122.775 119.914 -0.135 0.000 2.686 24 V HA 0.498 4.618 4.120 -0.001 0.000 0.306 24 V C -0.690 175.321 176.094 -0.138 0.000 1.065 24 V CA -0.646 61.561 62.300 -0.155 0.000 0.894 24 V CB 1.860 33.578 31.823 -0.176 0.000 1.004 24 V HN 0.635 nan 8.190 nan 0.000 0.424 25 I N 3.591 124.043 120.570 -0.197 0.000 2.404 25 I HA 0.586 4.756 4.170 -0.001 0.000 0.293 25 I C -0.556 175.395 176.117 -0.277 0.000 0.992 25 I CA -0.655 60.468 61.300 -0.294 0.000 1.149 25 I CB 1.963 39.641 38.000 -0.536 0.000 1.315 25 I HN 0.588 nan 8.210 nan 0.000 0.446 26 Q N 6.412 126.073 119.800 -0.231 0.000 2.347 26 Q HA 0.524 4.864 4.340 -0.001 0.000 0.265 26 Q C -1.575 174.314 176.000 -0.185 0.000 1.024 26 Q CA -0.362 55.333 55.803 -0.180 0.000 0.731 26 Q CB 1.393 30.070 28.738 -0.101 0.000 1.245 26 Q HN 0.574 nan 8.270 nan 0.000 0.472 27 L N 2.351 123.419 121.223 -0.259 0.000 2.371 27 L HA 0.494 4.833 4.340 -0.001 0.000 0.272 27 L C 0.637 177.477 176.870 -0.051 0.000 1.124 27 L CA -0.702 53.984 54.840 -0.256 0.000 0.816 27 L CB 0.971 42.612 42.059 -0.698 0.000 1.129 27 L HN 0.650 nan 8.230 nan 0.000 0.448 28 T N 0.066 114.668 114.554 0.080 0.000 2.910 28 T HA 0.376 4.726 4.350 -0.001 0.000 0.293 28 T C -2.446 172.366 174.700 0.186 0.000 1.015 28 T CA -1.807 60.359 62.100 0.109 0.000 1.094 28 T CB 0.877 69.807 68.868 0.102 0.000 0.968 28 T HN 0.271 nan 8.240 nan 0.000 0.521 29 P HA 0.216 nan 4.420 nan 0.000 0.268 29 P C -0.410 176.944 177.300 0.090 0.000 1.204 29 P CA -0.175 62.999 63.100 0.124 0.000 0.768 29 P CB 0.437 32.179 31.700 0.071 0.000 0.842 30 Q N 1.571 121.406 119.800 0.058 0.000 2.433 30 Q HA 0.136 4.476 4.340 -0.001 0.000 0.279 30 Q C 1.208 177.195 176.000 -0.021 0.000 1.105 30 Q CA -0.566 55.221 55.803 -0.026 0.000 0.815 30 Q CB 1.567 30.207 28.738 -0.163 0.000 1.403 30 Q HN 0.558 nan 8.270 nan 0.000 0.435 31 E N 0.122 120.306 120.200 -0.027 0.000 2.051 31 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 31 E C -0.093 176.494 176.600 -0.021 0.000 0.991 31 E CA 1.286 57.676 56.400 -0.016 0.000 0.799 31 E CB 0.215 29.906 29.700 -0.015 0.000 0.748 31 E HN 0.308 nan 8.360 nan 0.000 0.449 32 D N 0.256 120.630 120.400 -0.045 0.000 2.408 32 D HA 0.100 4.739 4.640 -0.001 0.000 0.261 32 D C -0.580 175.671 176.300 -0.081 0.000 1.190 32 D CA -0.340 53.634 54.000 -0.043 0.000 0.910 32 D CB 1.049 41.829 40.800 -0.033 0.000 1.097 32 D HN 0.145 nan 8.370 nan 0.000 0.522 33 E N 0.706 120.869 120.200 -0.062 0.000 2.494 33 E HA 0.028 4.377 4.350 -0.001 0.000 0.193 33 E C 1.135 177.727 176.600 -0.015 0.000 1.074 33 E CA 0.067 56.416 56.400 -0.085 0.000 0.867 33 E CB 0.449 30.185 29.700 0.059 0.000 0.924 33 E HN 0.230 nan 8.360 nan 0.000 0.502 34 S N 0.477 116.170 115.700 -0.011 0.000 2.436 34 S HA -0.083 4.387 4.470 -0.001 0.000 0.228 34 S C 1.976 176.577 174.600 0.001 0.000 1.014 34 S CA 1.232 59.436 58.200 0.008 0.000 0.950 34 S CB 0.035 63.238 63.200 0.006 0.000 0.784 34 S HN 0.409 nan 8.310 nan 0.000 0.504 35 T N 0.332 114.872 114.554 -0.023 0.000 3.235 35 T HA 0.480 4.830 4.350 -0.001 0.000 0.251 35 T C 0.104 174.791 174.700 -0.021 0.000 1.060 35 T CA -0.130 61.960 62.100 -0.017 0.000 0.949 35 T CB -0.468 68.386 68.868 -0.024 0.000 1.020 35 T HN 0.098 nan 8.240 nan 0.000 0.564 36 L N 0.177 121.383 121.223 -0.029 0.000 2.388 36 L HA 0.692 5.031 4.340 -0.001 0.000 0.264 36 L C -0.420 176.533 176.870 0.138 0.000 0.998 36 L CA -1.122 53.713 54.840 -0.008 0.000 0.817 36 L CB 2.561 44.423 42.059 -0.329 0.000 1.338 36 L HN -0.047 nan 8.230 nan 0.000 0.414 37 K N 1.170 121.702 120.400 0.219 0.000 2.508 37 K HA 0.659 4.979 4.320 -0.001 0.000 0.260 37 K C -1.702 175.075 176.600 0.294 0.000 0.949 37 K CA -0.765 55.646 56.287 0.207 0.000 0.834 37 K CB 3.449 35.994 32.500 0.075 0.000 1.365 37 K HN 0.314 nan 8.250 nan 0.000 0.437 38 V N 0.774 120.807 119.914 0.198 0.000 2.495 38 V HA 0.369 4.489 4.120 -0.001 0.000 0.298 38 V C -0.910 175.276 176.094 0.153 0.000 1.031 38 V CA -0.403 62.018 62.300 0.201 0.000 0.871 38 V CB 1.575 33.417 31.823 0.031 0.000 0.988 38 V HN 0.836 nan 8.190 nan 0.000 0.432 39 E N 6.062 126.424 120.200 0.270 0.000 2.174 39 E HA 0.453 4.802 4.350 -0.001 0.000 0.282 39 E C -1.152 175.531 176.600 0.139 0.000 0.992 39 E CA -0.713 55.807 56.400 0.200 0.000 0.803 39 E CB 1.413 31.353 29.700 0.400 0.000 1.090 39 E HN 0.836 nan 8.360 nan 0.000 0.396 40 L N 5.635 126.877 121.223 0.031 0.000 2.305 40 L HA 0.294 4.633 4.340 -0.001 0.000 0.281 40 L C -0.311 176.567 176.870 0.012 0.000 1.085 40 L CA -0.545 54.298 54.840 0.005 0.000 0.813 40 L CB 0.617 42.613 42.059 -0.104 0.000 1.157 40 L HN 0.523 nan 8.230 nan 0.000 0.436 41 L N 5.840 127.094 121.223 0.053 0.000 2.324 41 L HA 0.523 4.862 4.340 -0.001 0.000 0.274 41 L C -0.382 176.536 176.870 0.081 0.000 1.012 41 L CA -0.060 54.829 54.840 0.082 0.000 0.859 41 L CB 1.195 43.346 42.059 0.153 0.000 1.224 41 L HN 0.500 nan 8.230 nan 0.000 0.429 42 I N 2.269 122.784 120.570 -0.092 0.000 2.441 42 I HA 0.872 5.041 4.170 -0.001 0.000 0.295 42 I C 0.549 176.456 176.117 -0.351 0.000 0.994 42 I CA -0.402 60.755 61.300 -0.237 0.000 1.144 42 I CB 2.035 39.681 38.000 -0.590 0.000 1.314 42 I HN 0.684 nan 8.210 nan 0.000 0.445 43 G N 4.825 113.411 108.800 -0.356 0.000 2.327 43 G HA2 0.294 4.253 3.960 -0.001 0.000 0.291 43 G HA3 0.294 4.253 3.960 -0.001 0.000 0.291 43 G C -2.147 172.484 174.900 -0.448 0.000 1.290 43 G CA -0.747 44.049 45.100 -0.507 0.000 0.857 43 G HN 0.609 nan 8.290 nan 0.000 0.520 44 Q N -1.073 118.497 119.800 -0.385 0.000 2.399 44 Q HA 0.746 5.085 4.340 -0.001 0.000 0.276 44 Q C -1.071 174.890 176.000 -0.066 0.000 1.098 44 Q CA -0.899 54.847 55.803 -0.095 0.000 0.827 44 Q CB 2.053 30.788 28.738 -0.005 0.000 1.386 44 Q HN 0.378 nan 8.270 nan 0.000 0.443 45 T N 2.411 117.053 114.554 0.148 0.000 2.749 45 T HA 0.526 4.875 4.350 -0.001 0.000 0.295 45 T C -0.270 174.460 174.700 0.049 0.000 0.936 45 T CA -0.311 61.881 62.100 0.153 0.000 1.060 45 T CB -0.003 68.975 68.868 0.183 0.000 0.904 45 T HN 0.370 nan 8.240 nan 0.000 0.500 46 L N 2.222 123.450 121.223 0.008 0.000 2.327 46 L HA 0.515 4.854 4.340 -0.001 0.000 0.258 46 L C -0.006 176.843 176.870 -0.037 0.000 1.024 46 L CA -1.187 53.637 54.840 -0.026 0.000 0.825 46 L CB 2.222 44.241 42.059 -0.066 0.000 1.386 46 L HN 0.493 nan 8.230 nan 0.000 0.417 47 E N 0.787 120.963 120.200 -0.041 0.000 2.167 47 E HA 0.519 4.868 4.350 -0.001 0.000 0.284 47 E C -1.234 175.319 176.600 -0.079 0.000 1.016 47 E CA -0.247 56.129 56.400 -0.040 0.000 0.817 47 E CB 2.280 31.967 29.700 -0.022 0.000 1.080 47 E HN 0.157 nan 8.360 nan 0.000 0.397 48 V N 3.101 122.958 119.914 -0.095 0.000 3.049 48 V HA 0.107 4.227 4.120 -0.001 0.000 0.309 48 V C -0.624 175.445 176.094 -0.041 0.000 1.148 48 V CA -0.727 61.471 62.300 -0.170 0.000 0.990 48 V CB 2.377 33.932 31.823 -0.446 0.000 1.039 48 V HN 0.852 nan 8.190 nan 0.000 0.430 49 D N 2.312 122.741 120.400 0.048 0.000 2.181 49 D HA -0.036 4.603 4.640 -0.001 0.000 0.262 49 D C 1.281 177.674 176.300 0.155 0.000 1.222 49 D CA 0.891 54.959 54.000 0.114 0.000 0.993 49 D CB -0.167 40.697 40.800 0.106 0.000 1.160 49 D HN 0.737 nan 8.370 nan 0.000 0.528 50 c N -2.240 116.427 118.600 0.112 0.000 2.697 50 c HA 0.305 4.874 4.570 -0.001 0.000 0.267 50 c C 0.469 174.596 174.090 0.061 0.000 1.278 50 c CA -0.911 55.465 56.329 0.078 0.000 1.708 50 c CB -1.627 40.907 42.510 0.041 0.000 1.860 50 c HN 0.265 nan 8.230 nan 0.000 0.589 51 N N 1.441 120.176 118.700 0.057 0.000 2.424 51 N HA 0.351 5.091 4.740 -0.001 0.000 0.257 51 N C -0.518 174.851 175.510 -0.236 0.000 1.250 51 N CA -0.035 52.940 53.050 -0.124 0.000 0.946 51 N CB 0.628 38.967 38.487 -0.248 0.000 1.175 51 N HN 0.446 nan 8.380 nan 0.000 0.477 52 L N 1.862 122.929 121.223 -0.261 0.000 2.319 52 L HA 0.197 4.536 4.340 -0.001 0.000 0.280 52 L C -0.133 176.525 176.870 -0.353 0.000 1.099 52 L CA -0.007 54.726 54.840 -0.178 0.000 0.828 52 L CB 0.104 42.103 42.059 -0.101 0.000 1.150 52 L HN 0.426 nan 8.230 nan 0.000 0.442 53 H N 2.202 121.273 119.070 0.002 0.000 2.747 53 H HA 0.681 5.237 4.556 0.001 0.000 0.371 53 H C -0.787 174.544 175.328 0.006 0.000 1.161 53 H CA -0.945 55.104 56.048 0.002 0.000 1.167 53 H CB 1.724 31.485 29.762 -0.001 0.000 1.732 53 H HN 0.470 nan 8.280 nan 0.000 0.544 54 R N 2.032 122.615 120.500 0.139 0.000 2.522 54 R HA 0.412 4.752 4.340 -0.001 0.000 0.283 54 R C -1.712 174.646 176.300 0.096 0.000 1.074 54 R CA -1.034 55.127 56.100 0.103 0.000 0.925 54 R CB 1.286 31.645 30.300 0.098 0.000 1.205 54 R HN 0.370 nan 8.270 nan 0.000 0.436 55 L N 1.866 123.135 121.223 0.075 0.000 2.467 55 L HA 0.452 4.792 4.340 -0.001 0.000 0.270 55 L C 0.314 177.253 176.870 0.116 0.000 1.205 55 L CA 0.776 55.662 54.840 0.076 0.000 0.828 55 L CB 1.039 43.123 42.059 0.042 0.000 1.101 55 L HN 0.886 nan 8.230 nan 0.000 0.479 56 G N 1.275 110.133 108.800 0.097 0.000 2.425 56 G HA2 0.618 4.578 3.960 -0.001 0.000 0.302 56 G HA3 0.618 4.578 3.960 -0.001 0.000 0.302 56 G C -0.462 174.476 174.900 0.063 0.000 1.159 56 G CA 0.003 45.149 45.100 0.075 0.000 0.865 56 G HN 1.172 nan 8.290 nan 0.000 0.515 57 G N -0.305 108.483 108.800 -0.021 0.000 2.329 57 G HA2 0.369 4.329 3.960 -0.001 0.000 0.308 57 G HA3 0.369 4.329 3.960 -0.001 0.000 0.308 57 G C -1.351 173.416 174.900 -0.221 0.000 1.587 57 G CA -0.857 44.041 45.100 -0.336 0.000 0.978 57 G HN 0.696 nan 8.290 nan 0.000 0.685 58 K N 0.187 120.351 120.400 -0.394 0.000 2.270 58 K HA 0.726 5.045 4.320 -0.001 0.000 0.255 58 K C -0.980 175.623 176.600 0.006 0.000 0.936 58 K CA -0.996 55.232 56.287 -0.098 0.000 0.809 58 K CB 1.801 34.255 32.500 -0.077 0.000 1.131 58 K HN 0.516 nan 8.250 nan 0.000 0.427 59 L N 3.763 125.105 121.223 0.198 0.000 2.262 59 L HA 0.341 4.681 4.340 -0.001 0.000 0.288 59 L C -0.870 176.101 176.870 0.168 0.000 1.035 59 L CA 0.265 55.270 54.840 0.275 0.000 0.820 59 L CB 0.988 43.210 42.059 0.271 0.000 1.204 59 L HN 0.638 nan 8.230 nan 0.000 0.424 60 E N 3.591 123.876 120.200 0.142 0.000 2.191 60 E HA 0.303 4.653 4.350 -0.001 0.000 0.278 60 E C -0.809 175.802 176.600 0.017 0.000 0.972 60 E CA -0.557 55.878 56.400 0.058 0.000 0.804 60 E CB 1.171 30.870 29.700 -0.003 0.000 1.110 60 E HN 0.656 nan 8.360 nan 0.000 0.394 61 N N 2.394 121.055 118.700 -0.064 0.000 2.479 61 N HA 0.260 4.999 4.740 -0.001 0.000 0.285 61 N C -0.673 174.613 175.510 -0.374 0.000 1.075 61 N CA -0.232 52.658 53.050 -0.267 0.000 0.967 61 N CB 1.186 39.576 38.487 -0.162 0.000 1.137 61 N HN 0.129 nan 8.380 nan 0.000 0.472 62 K N 0.817 120.834 120.400 -0.639 0.000 2.482 62 K HA 0.474 4.794 4.320 -0.001 0.000 0.257 62 K C -1.240 174.988 176.600 -0.619 0.000 0.969 62 K CA -0.745 55.126 56.287 -0.693 0.000 0.842 62 K CB 2.378 34.220 32.500 -1.096 0.000 1.359 62 K HN 0.386 nan 8.250 nan 0.000 0.441 63 T N 1.558 115.931 114.554 -0.301 0.000 2.841 63 T HA 0.264 4.614 4.350 -0.001 0.000 0.283 63 T C -0.942 173.840 174.700 0.136 0.000 1.000 63 T CA -0.688 61.387 62.100 -0.042 0.000 0.977 63 T CB 1.111 69.978 68.868 -0.001 0.000 0.979 63 T HN 0.245 nan 8.240 nan 0.000 0.446 64 L N 3.830 125.205 121.223 0.252 0.000 2.385 64 L HA 0.247 4.587 4.340 -0.001 0.000 0.281 64 L C 0.563 177.524 176.870 0.152 0.000 1.106 64 L CA 0.019 54.965 54.840 0.177 0.000 0.856 64 L CB -0.413 41.613 42.059 -0.054 0.000 1.186 64 L HN 0.603 nan 8.230 nan 0.000 0.453 65 E N 4.082 124.359 120.200 0.129 0.000 2.568 65 E HA 0.169 4.518 4.350 -0.001 0.000 0.262 65 E C 1.103 177.798 176.600 0.160 0.000 0.961 65 E CA 0.944 57.412 56.400 0.113 0.000 0.945 65 E CB 0.190 29.934 29.700 0.073 0.000 0.924 65 E HN 0.936 nan 8.360 nan 0.000 0.467 66 G N 2.495 111.335 108.800 0.066 0.000 2.155 66 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.257 66 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.257 66 G C 0.185 174.979 174.900 -0.176 0.000 0.983 66 G CA 0.593 45.664 45.100 -0.049 0.000 0.676 66 G HN 0.752 nan 8.290 nan 0.000 0.528 67 W N -1.605 119.594 121.300 -0.169 0.000 2.977 67 W HA 0.428 5.087 4.660 -0.001 0.000 0.236 67 W C 1.842 178.282 176.519 -0.133 0.000 1.053 67 W CA 0.655 57.811 57.345 -0.315 0.000 1.375 67 W CB 0.143 29.231 29.460 -0.620 0.000 0.814 67 W HN 1.110 nan 8.180 nan 0.000 0.713 68 G N 0.717 109.656 108.800 0.231 0.000 2.155 68 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 68 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 68 G C -0.199 174.976 174.900 0.458 0.000 0.983 68 G CA -0.065 45.193 45.100 0.263 0.000 0.676 68 G HN 0.027 nan 8.290 nan 0.000 0.528 69 F N 2.048 122.092 119.950 0.156 0.000 2.410 69 F HA 0.497 5.024 4.527 -0.001 0.000 0.348 69 F C -1.151 174.727 175.800 0.130 0.000 1.106 69 F CA -3.122 54.952 58.000 0.123 0.000 1.163 69 F CB 1.387 40.392 39.000 0.010 0.000 1.129 69 F HN -0.040 nan 8.300 nan 0.000 0.516 70 P HA 0.362 nan 4.420 nan 0.000 0.290 70 P C -1.803 175.592 177.300 0.159 0.000 1.275 70 P CA -0.331 62.810 63.100 0.068 0.000 0.841 70 P CB 1.964 33.633 31.700 -0.053 0.000 1.042 71 Y N -0.117 120.071 120.300 -0.186 0.000 2.571 71 Y HA 0.683 5.233 4.550 -0.000 0.000 0.341 71 Y C -1.650 174.021 175.900 -0.381 0.000 1.076 71 Y CA -1.474 56.570 58.100 -0.092 0.000 1.029 71 Y CB 0.809 39.404 38.460 0.225 0.000 1.308 71 Y HN 0.210 nan 8.280 nan 0.000 0.461 72 Y N 0.993 121.440 120.300 0.245 0.000 2.528 72 Y HA 0.763 5.313 4.550 -0.001 0.000 0.335 72 Y C -0.729 175.336 175.900 0.275 0.000 1.093 72 Y CA -1.642 56.541 58.100 0.139 0.000 1.134 72 Y CB 2.102 40.631 38.460 0.116 0.000 1.253 72 Y HN 0.559 nan 8.280 nan 0.000 0.478 73 V N 2.959 123.062 119.914 0.316 0.000 2.569 73 V HA 0.274 4.394 4.120 -0.001 0.000 0.301 73 V C -1.372 174.902 176.094 0.301 0.000 1.044 73 V CA -0.919 61.564 62.300 0.305 0.000 0.874 73 V CB 1.636 33.549 31.823 0.151 0.000 1.002 73 V HN 0.594 nan 8.190 nan 0.000 0.424 74 F N 6.529 126.574 119.950 0.159 0.000 2.415 74 F HA 0.763 5.290 4.527 -0.001 0.000 0.348 74 F C -0.031 175.822 175.800 0.087 0.000 1.119 74 F CA -0.225 57.837 58.000 0.104 0.000 1.069 74 F CB 1.000 40.054 39.000 0.091 0.000 1.124 74 F HN 0.745 nan 8.300 nan 0.000 0.472 75 D N 3.025 123.146 120.400 -0.465 0.000 2.921 75 D HA 0.243 4.883 4.640 -0.001 0.000 0.329 75 D C -1.032 175.001 176.300 -0.446 0.000 1.293 75 D CA -0.738 53.060 54.000 -0.337 0.000 0.964 75 D CB 0.945 41.677 40.800 -0.114 0.000 1.435 75 D HN 0.498 nan 8.370 nan 0.000 0.548 76 K N -0.651 119.609 120.400 -0.234 0.000 3.129 76 K HA -0.092 4.228 4.320 -0.001 0.000 0.273 76 K C -0.361 176.124 176.600 -0.192 0.000 1.123 76 K CA 0.447 56.628 56.287 -0.176 0.000 0.800 76 K CB -1.848 30.560 32.500 -0.152 0.000 1.238 76 K HN 0.327 nan 8.250 nan 0.000 0.492 77 V N 1.526 121.325 119.914 -0.192 0.000 2.637 77 V HA 0.174 4.294 4.120 -0.001 0.000 0.296 77 V C 0.908 176.984 176.094 -0.032 0.000 1.046 77 V CA 0.490 62.730 62.300 -0.101 0.000 1.066 77 V CB 1.418 33.237 31.823 -0.007 0.000 0.968 77 V HN 0.473 nan 8.190 nan 0.000 0.483 78 S N 2.648 118.347 115.700 -0.002 0.000 2.661 78 S HA 0.630 5.099 4.470 -0.001 0.000 0.285 78 S C -0.442 174.173 174.600 0.025 0.000 1.138 78 S CA -0.836 57.369 58.200 0.009 0.000 0.855 78 S CB 1.690 64.893 63.200 0.005 0.000 1.136 78 S HN 0.588 nan 8.310 nan 0.000 0.484 79 S N 2.207 117.920 115.700 0.022 0.000 2.576 79 S HA 0.379 4.849 4.470 -0.001 0.000 0.272 79 S C -2.355 172.269 174.600 0.040 0.000 1.352 79 S CA -0.474 57.741 58.200 0.025 0.000 1.021 79 S CB -0.645 62.568 63.200 0.021 0.000 0.887 79 S HN 0.639 nan 8.310 nan 0.000 0.542 80 P HA 0.186 nan 4.420 nan 0.000 0.270 80 P C -0.596 176.764 177.300 0.100 0.000 1.223 80 P CA -0.493 62.660 63.100 0.087 0.000 0.785 80 P CB 0.287 32.058 31.700 0.118 0.000 0.923 81 V N -1.336 118.632 119.914 0.091 0.000 2.850 81 V HA 0.916 5.035 4.120 -0.001 0.000 0.315 81 V C -0.415 175.704 176.094 0.041 0.000 1.064 81 V CA -0.640 61.693 62.300 0.055 0.000 0.979 81 V CB 1.664 33.505 31.823 0.029 0.000 1.039 81 V HN 0.709 nan 8.190 nan 0.000 0.452 82 S N 0.449 116.136 115.700 -0.022 0.000 2.588 82 S HA 0.616 5.086 4.470 -0.001 0.000 0.269 82 S C -0.268 174.246 174.600 -0.142 0.000 1.157 82 S CA -0.316 57.785 58.200 -0.165 0.000 0.824 82 S CB 1.032 64.016 63.200 -0.361 0.000 1.126 82 S HN 1.542 nan 8.310 nan 0.000 0.464 83 T N -0.765 113.674 114.554 -0.192 0.000 2.855 83 T HA 0.401 4.750 4.350 -0.001 0.000 0.314 83 T C 0.357 175.000 174.700 -0.096 0.000 1.077 83 T CA -0.340 61.687 62.100 -0.122 0.000 1.095 83 T CB -0.203 68.592 68.868 -0.122 0.000 0.987 83 T HN 0.637 nan 8.240 nan 0.000 0.546 84 M N 1.971 121.536 119.600 -0.058 0.000 3.170 84 M HA 0.301 4.780 4.480 -0.001 0.000 0.263 84 M C 0.062 176.346 176.300 -0.027 0.000 1.153 84 M CA -0.457 54.822 55.300 -0.035 0.000 0.949 84 M CB -0.120 32.466 32.600 -0.023 0.000 1.291 84 M HN 0.713 nan 8.290 nan 0.000 0.550 85 M N -0.243 119.338 119.600 -0.032 0.000 2.494 85 M HA 0.871 5.350 4.480 -0.001 0.000 0.300 85 M C -0.621 175.674 176.300 -0.009 0.000 1.189 85 M CA -0.523 54.765 55.300 -0.020 0.000 0.982 85 M CB 1.443 34.029 32.600 -0.023 0.000 1.534 85 M HN 0.185 nan 8.290 nan 0.000 0.488 86 A N 1.502 124.320 122.820 -0.004 0.000 2.309 86 A HA 0.613 4.932 4.320 -0.001 0.000 0.298 86 A C -0.684 176.903 177.584 0.006 0.000 1.165 86 A CA -0.697 51.341 52.037 0.003 0.000 0.821 86 A CB 0.181 19.182 19.000 0.002 0.000 1.102 86 A HN 0.958 nan 8.150 nan 0.000 0.500 87 c N 3.001 121.609 118.600 0.012 0.000 2.364 87 c HA 0.528 5.097 4.570 -0.001 0.000 0.356 87 c C -0.438 173.660 174.090 0.013 0.000 1.201 87 c CA -0.502 55.837 56.329 0.016 0.000 2.227 87 c CB 0.483 43.008 42.510 0.026 0.000 2.387 87 c HN 0.938 nan 8.230 nan 0.000 0.546 88 P HA 0.007 nan 4.420 nan 0.000 0.199 88 P C 0.945 178.251 177.300 0.010 0.000 1.118 88 P CA 1.765 64.871 63.100 0.010 0.000 0.913 88 P CB -0.058 31.648 31.700 0.009 0.000 0.738 89 D N -1.809 118.597 120.400 0.010 0.000 2.336 89 D HA 0.333 4.973 4.640 -0.001 0.000 0.228 89 D C 1.278 177.584 176.300 0.010 0.000 1.120 89 D CA 0.518 54.523 54.000 0.009 0.000 0.839 89 D CB -0.984 39.821 40.800 0.008 0.000 0.932 89 D HN 0.418 nan 8.370 nan 0.000 0.509 90 G N -0.754 108.054 108.800 0.013 0.000 2.200 90 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.267 90 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.267 90 G C 0.879 175.787 174.900 0.013 0.000 0.993 90 G CA 1.017 46.125 45.100 0.014 0.000 0.701 90 G HN 1.497 nan 8.290 nan 0.000 0.524 91 K N 0.950 121.358 120.400 0.013 0.000 2.110 91 K HA 0.504 4.823 4.320 -0.001 0.000 0.260 91 K C 0.819 177.427 176.600 0.013 0.000 1.126 91 K CA 0.465 56.759 56.287 0.011 0.000 1.005 91 K CB -0.103 32.403 32.500 0.010 0.000 1.336 91 K HN 0.667 nan 8.250 nan 0.000 0.369 92 K N 0.937 121.343 120.400 0.010 0.000 2.440 92 K HA 0.084 4.403 4.320 -0.001 0.000 0.270 92 K C -0.044 176.558 176.600 0.004 0.000 0.980 92 K CA 0.265 56.556 56.287 0.006 0.000 0.953 92 K CB 0.545 33.043 32.500 -0.002 0.000 0.925 92 K HN 0.807 nan 8.250 nan 0.000 0.497 93 E N 1.559 121.759 120.200 0.000 0.000 2.314 93 E HA 0.122 4.472 4.350 -0.001 0.000 0.272 93 E C -1.503 175.095 176.600 -0.004 0.000 0.884 93 E CA -0.954 55.447 56.400 0.003 0.000 0.753 93 E CB 1.396 31.104 29.700 0.013 0.000 1.213 93 E HN 0.476 nan 8.360 nan 0.000 0.432 94 K N 3.700 124.103 120.400 0.003 0.000 2.234 94 K HA 0.401 4.720 4.320 -0.001 0.000 0.282 94 K C -0.791 175.824 176.600 0.025 0.000 1.039 94 K CA -0.435 55.857 56.287 0.009 0.000 0.928 94 K CB 0.985 33.493 32.500 0.013 0.000 1.039 94 K HN 0.432 nan 8.250 nan 0.000 0.470 95 K N 1.976 122.397 120.400 0.035 0.000 2.522 95 K HA 0.339 4.658 4.320 -0.001 0.000 0.275 95 K C -1.451 175.228 176.600 0.132 0.000 1.006 95 K CA -1.042 55.290 56.287 0.074 0.000 0.890 95 K CB 0.743 33.277 32.500 0.057 0.000 1.475 95 K HN 0.358 nan 8.250 nan 0.000 0.441 96 F N 2.184 122.127 119.950 -0.012 0.000 2.368 96 F HA 0.237 4.764 4.527 -0.000 0.000 0.362 96 F C -0.640 175.162 175.800 0.002 0.000 1.137 96 F CA -0.868 57.125 58.000 -0.011 0.000 1.161 96 F CB 0.613 39.602 39.000 -0.018 0.000 1.265 96 F HN 0.205 nan 8.300 nan 0.000 0.530 97 V N 5.594 125.338 119.914 -0.283 0.000 2.427 97 V HA 0.186 4.305 4.120 -0.001 0.000 0.268 97 V C 0.547 176.411 176.094 -0.383 0.000 1.046 97 V CA -0.242 61.921 62.300 -0.229 0.000 0.970 97 V CB 0.690 32.428 31.823 -0.141 0.000 1.001 97 V HN 0.687 nan 8.190 nan 0.000 0.476 98 T N 4.729 119.146 114.554 -0.228 0.000 2.875 98 T HA 0.615 4.965 4.350 -0.001 0.000 0.284 98 T C 0.354 175.032 174.700 -0.036 0.000 0.995 98 T CA -0.103 61.888 62.100 -0.182 0.000 1.060 98 T CB 1.451 70.282 68.868 -0.063 0.000 0.967 98 T HN 0.917 nan 8.240 nan 0.000 0.476 99 A N 2.573 125.380 122.820 -0.022 0.000 2.340 99 A HA 0.467 4.787 4.320 -0.001 0.000 0.268 99 A C -0.752 176.909 177.584 0.129 0.000 1.100 99 A CA -0.414 51.690 52.037 0.112 0.000 0.803 99 A CB 0.035 19.183 19.000 0.248 0.000 1.043 99 A HN 0.828 nan 8.150 nan 0.000 0.488 100 Y N 2.826 123.165 120.300 0.066 0.000 2.486 100 Y HA 0.358 4.909 4.550 0.001 0.000 0.348 100 Y C 0.565 176.509 175.900 0.074 0.000 1.000 100 Y CA -0.359 57.774 58.100 0.055 0.000 1.253 100 Y CB 0.527 39.014 38.460 0.045 0.000 1.140 100 Y HN 0.555 nan 8.280 nan 0.000 0.526 101 L N 4.978 125.930 121.223 -0.452 0.000 2.298 101 L HA 0.251 4.591 4.340 -0.001 0.000 0.209 101 L C 1.615 178.214 176.870 -0.452 0.000 1.084 101 L CA 0.604 55.267 54.840 -0.295 0.000 0.816 101 L CB -0.640 41.311 42.059 -0.180 0.000 0.967 101 L HN 0.992 nan 8.230 nan 0.000 0.460 102 G N 0.609 108.846 108.800 -0.938 0.000 2.512 102 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.254 102 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.254 102 G C 0.278 175.018 174.900 -0.267 0.000 1.199 102 G CA 0.202 44.938 45.100 -0.607 0.000 0.941 102 G HN 0.176 nan 8.290 nan 0.000 0.569 103 D N 0.895 121.218 120.400 -0.128 0.000 2.178 103 D HA 0.067 4.707 4.640 -0.001 0.000 0.202 103 D C 2.749 179.000 176.300 -0.081 0.000 0.974 103 D CA 1.660 55.605 54.000 -0.092 0.000 0.841 103 D CB -0.562 40.209 40.800 -0.048 0.000 0.953 103 D HN 0.818 nan 8.370 nan 0.000 0.478 104 A N 0.779 123.558 122.820 -0.068 0.000 2.131 104 A HA -0.058 4.262 4.320 -0.001 0.000 0.220 104 A C 2.171 179.718 177.584 -0.061 0.000 1.158 104 A CA 1.744 53.763 52.037 -0.030 0.000 0.665 104 A CB -0.581 18.420 19.000 0.001 0.000 0.795 104 A HN 0.297 nan 8.150 nan 0.000 0.460 105 G N -2.305 106.429 108.800 -0.111 0.000 3.088 105 G HA2 0.364 4.324 3.960 -0.001 0.000 0.217 105 G HA3 0.364 4.324 3.960 -0.001 0.000 0.217 105 G C 0.311 175.143 174.900 -0.114 0.000 1.159 105 G CA -0.032 44.992 45.100 -0.127 0.000 0.760 105 G HN 0.363 nan 8.290 nan 0.000 0.550 106 M N 1.812 121.346 119.600 -0.110 0.000 2.063 106 M HA 0.540 5.020 4.480 -0.001 0.000 0.348 106 M C -0.693 175.562 176.300 -0.076 0.000 1.180 106 M CA -0.376 54.860 55.300 -0.107 0.000 1.059 106 M CB 0.765 33.272 32.600 -0.156 0.000 1.544 106 M HN -0.143 nan 8.290 nan 0.000 0.447 107 L N 2.487 123.672 121.223 -0.063 0.000 2.286 107 L HA 0.639 4.978 4.340 -0.001 0.000 0.265 107 L C 0.102 176.976 176.870 0.007 0.000 1.012 107 L CA -1.254 53.562 54.840 -0.040 0.000 0.818 107 L CB 1.764 43.761 42.059 -0.103 0.000 1.337 107 L HN 0.552 nan 8.230 nan 0.000 0.438 108 R N 0.188 120.706 120.500 0.031 0.000 2.390 108 R HA 0.142 4.482 4.340 -0.001 0.000 0.291 108 R C -1.125 175.227 176.300 0.088 0.000 1.070 108 R CA -0.376 55.764 56.100 0.065 0.000 1.014 108 R CB 0.514 30.851 30.300 0.060 0.000 1.007 108 R HN 0.404 nan 8.270 nan 0.000 0.466 109 Y N 4.336 124.638 120.300 0.003 0.000 2.480 109 Y HA 0.125 4.675 4.550 -0.001 0.000 0.341 109 Y C -0.732 175.165 175.900 -0.005 0.000 1.031 109 Y CA 0.084 58.183 58.100 -0.001 0.000 1.295 109 Y CB 0.371 38.841 38.460 0.017 0.000 1.162 109 Y HN 0.580 nan 8.280 nan 0.000 0.523 110 N N 2.955 121.659 118.700 0.007 0.000 2.594 110 N HA 0.066 4.805 4.740 -0.001 0.000 0.280 110 N C -0.196 175.272 175.510 -0.070 0.000 1.156 110 N CA 0.102 53.179 53.050 0.045 0.000 0.831 110 N CB 0.885 39.380 38.487 0.014 0.000 1.379 110 N HN 0.501 nan 8.380 nan 0.000 0.536 111 S N 2.184 117.893 115.700 0.015 0.000 2.555 111 S HA -0.013 4.457 4.470 -0.001 0.000 0.230 111 S C 1.291 175.876 174.600 -0.024 0.000 0.978 111 S CA 0.552 58.736 58.200 -0.026 0.000 0.934 111 S CB -0.023 63.230 63.200 0.088 0.000 0.766 111 S HN 0.533 nan 8.310 nan 0.000 0.533 112 K N 0.162 120.553 120.400 -0.016 0.000 2.366 112 K HA 0.286 4.606 4.320 -0.001 0.000 0.198 112 K C 0.176 176.734 176.600 -0.069 0.000 1.044 112 K CA 0.455 56.729 56.287 -0.022 0.000 0.973 112 K CB -0.001 32.495 32.500 -0.007 0.000 0.767 112 K HN 0.401 nan 8.250 nan 0.000 0.475 113 L N 0.704 121.866 121.223 -0.102 0.000 2.350 113 L HA 0.428 4.768 4.340 -0.001 0.000 0.260 113 L C -2.664 174.134 176.870 -0.120 0.000 1.015 113 L CA -2.404 52.351 54.840 -0.141 0.000 0.821 113 L CB 2.215 44.141 42.059 -0.222 0.000 1.370 113 L HN -0.184 nan 8.230 nan 0.000 0.416 114 P HA 0.388 nan 4.420 nan 0.000 0.300 114 P C -0.787 176.433 177.300 -0.132 0.000 1.326 114 P CA -0.412 62.601 63.100 -0.145 0.000 0.844 114 P CB 0.955 32.557 31.700 -0.164 0.000 0.992 115 I N 2.735 123.215 120.570 -0.149 0.000 2.533 115 I HA 0.165 4.335 4.170 -0.001 0.000 0.284 115 I C -0.014 176.060 176.117 -0.071 0.000 1.109 115 I CA -0.213 61.045 61.300 -0.069 0.000 1.412 115 I CB 0.572 38.469 38.000 -0.171 0.000 1.396 115 I HN 0.004 nan 8.210 nan 0.000 0.543 116 V N 7.600 127.552 119.914 0.064 0.000 2.409 116 V HA 0.328 4.448 4.120 -0.001 0.000 0.290 116 V C -0.146 176.105 176.094 0.261 0.000 1.017 116 V CA -0.601 61.701 62.300 0.004 0.000 0.841 116 V CB 1.823 33.516 31.823 -0.217 0.000 1.003 116 V HN 0.418 nan 8.190 nan 0.000 0.426 117 V N 4.897 124.891 119.914 0.134 0.000 2.513 117 V HA 0.515 4.635 4.120 -0.001 0.000 0.299 117 V C -1.067 175.121 176.094 0.158 0.000 1.035 117 V CA -0.870 61.586 62.300 0.261 0.000 0.889 117 V CB 1.774 33.676 31.823 0.131 0.000 0.988 117 V HN 0.702 nan 8.190 nan 0.000 0.440 118 Y N 2.745 123.158 120.300 0.188 0.000 2.342 118 Y HA 0.619 5.168 4.550 -0.001 0.000 0.338 118 Y C 0.809 176.818 175.900 0.181 0.000 0.965 118 Y CA -0.635 57.557 58.100 0.153 0.000 1.159 118 Y CB 1.720 40.278 38.460 0.163 0.000 1.157 118 Y HN 0.816 nan 8.280 nan 0.000 0.486 119 T N 1.083 115.777 114.554 0.233 0.000 2.888 119 T HA 0.688 5.038 4.350 -0.001 0.000 0.288 119 T C -3.023 171.788 174.700 0.185 0.000 1.063 119 T CA -3.089 59.164 62.100 0.255 0.000 1.010 119 T CB 2.318 71.306 68.868 0.201 0.000 1.214 119 T HN 0.093 nan 8.240 nan 0.000 0.533 120 P HA 0.224 nan 4.420 nan 0.000 0.274 120 P C 0.141 177.501 177.300 0.100 0.000 1.237 120 P CA -0.240 62.933 63.100 0.122 0.000 0.793 120 P CB 0.328 32.097 31.700 0.116 0.000 0.977 121 D N 0.222 120.665 120.400 0.072 0.000 2.378 121 D HA -0.172 4.467 4.640 -0.001 0.000 0.222 121 D C 0.640 176.973 176.300 0.055 0.000 0.980 121 D CA 0.874 54.906 54.000 0.054 0.000 0.907 121 D CB -0.838 39.985 40.800 0.039 0.000 0.899 121 D HN 0.276 nan 8.370 nan 0.000 0.527 122 N N -0.054 118.685 118.700 0.065 0.000 2.235 122 N HA 0.049 4.788 4.740 -0.001 0.000 0.209 122 N C -0.650 174.909 175.510 0.081 0.000 1.122 122 N CA -0.310 52.778 53.050 0.063 0.000 0.845 122 N CB 0.472 38.991 38.487 0.054 0.000 1.004 122 N HN 0.107 nan 8.380 nan 0.000 0.499 123 V N 0.345 120.316 119.914 0.096 0.000 2.581 123 V HA 0.362 4.482 4.120 -0.001 0.000 0.303 123 V C -0.791 175.367 176.094 0.106 0.000 1.041 123 V CA -0.820 61.544 62.300 0.106 0.000 0.907 123 V CB 1.852 33.762 31.823 0.145 0.000 0.994 123 V HN 0.098 nan 8.190 nan 0.000 0.442 124 D N 1.951 122.447 120.400 0.160 0.000 2.252 124 D HA 0.586 5.226 4.640 -0.001 0.000 0.245 124 D C -0.809 175.592 176.300 0.169 0.000 1.009 124 D CA -0.170 53.933 54.000 0.171 0.000 0.870 124 D CB 2.429 43.365 40.800 0.227 0.000 1.251 124 D HN 0.224 nan 8.370 nan 0.000 0.460 125 V N 2.481 122.441 119.914 0.077 0.000 2.417 125 V HA 0.434 4.554 4.120 -0.001 0.000 0.291 125 V C 0.206 176.337 176.094 0.063 0.000 1.024 125 V CA -0.504 61.826 62.300 0.050 0.000 0.861 125 V CB 1.545 33.370 31.823 0.004 0.000 0.985 125 V HN 0.356 nan 8.190 nan 0.000 0.436 126 K N 3.741 124.191 120.400 0.084 0.000 2.409 126 K HA 0.800 5.119 4.320 -0.001 0.000 0.252 126 K C -1.686 174.996 176.600 0.137 0.000 1.036 126 K CA -0.886 55.423 56.287 0.037 0.000 0.871 126 K CB 2.833 35.274 32.500 -0.098 0.000 1.374 126 K HN 0.707 nan 8.250 nan 0.000 0.459 127 Y N -1.773 118.505 120.300 -0.036 0.000 2.581 127 Y HA 0.623 5.172 4.550 -0.001 0.000 0.337 127 Y C -1.463 174.434 175.900 -0.006 0.000 1.108 127 Y CA -1.209 56.881 58.100 -0.018 0.000 1.033 127 Y CB 1.543 39.979 38.460 -0.039 0.000 1.318 127 Y HN 0.519 nan 8.280 nan 0.000 0.459 128 R N 1.823 122.425 120.500 0.171 0.000 2.686 128 R HA 0.798 5.138 4.340 -0.001 0.000 0.283 128 R C -2.153 174.277 176.300 0.216 0.000 0.978 128 R CA -0.976 55.165 56.100 0.069 0.000 0.897 128 R CB 2.369 32.651 30.300 -0.030 0.000 1.192 128 R HN 0.757 nan 8.270 nan 0.000 0.457 129 V N 4.303 124.310 119.914 0.156 0.000 2.383 129 V HA 0.339 4.459 4.120 -0.001 0.000 0.275 129 V C -0.803 175.391 176.094 0.167 0.000 1.036 129 V CA -0.379 62.071 62.300 0.250 0.000 0.889 129 V CB 0.910 32.892 31.823 0.266 0.000 0.985 129 V HN 0.664 nan 8.190 nan 0.000 0.459 130 W N 4.200 125.552 121.300 0.087 0.000 2.438 130 W HA 0.640 5.299 4.660 -0.001 0.000 0.324 130 W C 0.185 176.721 176.519 0.028 0.000 1.119 130 W CA -0.571 56.803 57.345 0.048 0.000 1.221 130 W CB 1.174 30.659 29.460 0.042 0.000 1.253 130 W HN 0.349 nan 8.180 nan 0.000 0.555 131 K N 2.168 122.720 120.400 0.254 0.000 2.426 131 K HA 0.733 5.053 4.320 -0.001 0.000 0.254 131 K C -0.441 176.232 176.600 0.122 0.000 0.936 131 K CA -0.688 55.677 56.287 0.130 0.000 0.801 131 K CB 1.237 33.766 32.500 0.049 0.000 1.139 131 K HN 0.537 nan 8.250 nan 0.000 0.424 132 A N 3.486 126.356 122.820 0.083 0.000 2.407 132 A HA 0.178 4.498 4.320 -0.001 0.000 0.248 132 A C -0.283 177.327 177.584 0.044 0.000 1.082 132 A CA -0.259 51.817 52.037 0.064 0.000 0.785 132 A CB 0.044 19.067 19.000 0.038 0.000 1.020 132 A HN 0.879 nan 8.150 nan 0.000 0.489 133 E N 1.402 121.628 120.200 0.042 0.000 2.318 133 E HA 0.344 4.694 4.350 -0.001 0.000 0.265 133 E C -0.202 176.409 176.600 0.018 0.000 1.069 133 E CA -0.531 55.886 56.400 0.029 0.000 0.893 133 E CB 0.624 30.342 29.700 0.031 0.000 1.076 133 E HN 0.561 nan 8.360 nan 0.000 0.414 134 E N 0.927 121.135 120.200 0.012 0.000 2.051 134 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 134 E C 0.165 176.770 176.600 0.009 0.000 0.991 134 E CA 1.207 57.612 56.400 0.007 0.000 0.799 134 E CB -0.050 29.652 29.700 0.004 0.000 0.748 134 E HN 0.449 nan 8.360 nan 0.000 0.449 135 K N 1.302 121.708 120.400 0.010 0.000 2.368 135 K HA 0.162 4.482 4.320 -0.001 0.000 0.282 135 K C -0.255 176.352 176.600 0.011 0.000 1.035 135 K CA -0.114 56.178 56.287 0.010 0.000 0.973 135 K CB 0.268 32.774 32.500 0.010 0.000 0.957 135 K HN 0.154 nan 8.250 nan 0.000 0.474 136 I N 1.263 121.838 120.570 0.009 0.000 2.530 136 I HA 0.454 4.624 4.170 -0.001 0.000 0.297 136 I C -0.968 175.154 176.117 0.009 0.000 1.011 136 I CA -0.651 60.655 61.300 0.010 0.000 1.107 136 I CB 1.873 39.878 38.000 0.008 0.000 1.285 136 I HN 0.577 nan 8.210 nan 0.000 0.436 137 D N 4.156 124.561 120.400 0.009 0.000 2.525 137 D HA 0.423 5.063 4.640 -0.001 0.000 0.249 137 D C -1.050 175.254 176.300 0.007 0.000 1.072 137 D CA -0.608 53.397 54.000 0.008 0.000 1.067 137 D CB 1.830 42.636 40.800 0.009 0.000 1.282 137 D HN 0.604 nan 8.370 nan 0.000 0.587 138 N N -0.072 118.632 118.700 0.006 0.000 2.361 138 N HA 0.454 5.194 4.740 -0.001 0.000 0.302 138 N C -0.438 175.075 175.510 0.006 0.000 1.074 138 N CA -0.442 52.612 53.050 0.006 0.000 0.850 138 N CB 2.163 40.653 38.487 0.005 0.000 1.228 138 N HN 0.383 nan 8.380 nan 0.000 0.491 139 A N 1.027 123.851 122.820 0.005 0.000 2.366 139 A HA 0.331 4.651 4.320 -0.001 0.000 0.250 139 A C 0.135 177.721 177.584 0.005 0.000 1.099 139 A CA -0.288 51.752 52.037 0.005 0.000 0.794 139 A CB 0.472 19.474 19.000 0.005 0.000 1.056 139 A HN 0.453 nan 8.150 nan 0.000 0.499 140 V N 1.219 121.135 119.914 0.005 0.000 2.680 140 V HA 0.580 4.700 4.120 -0.001 0.000 0.309 140 V C -0.496 175.600 176.094 0.004 0.000 1.052 140 V CA -0.613 61.689 62.300 0.004 0.000 0.908 140 V CB 1.931 33.757 31.823 0.004 0.000 1.001 140 V HN 0.728 nan 8.190 nan 0.000 0.431 141 V N 8.068 127.984 119.914 0.003 0.000 2.432 141 V HA 0.718 4.837 4.120 -0.001 0.000 0.275 141 V C 0.322 176.418 176.094 0.003 0.000 1.043 141 V CA -0.009 62.293 62.300 0.003 0.000 0.925 141 V CB 0.674 32.499 31.823 0.003 0.000 0.985 141 V HN 1.120 nan 8.190 nan 0.000 0.466 142 R N 0.000 120.502 120.500 0.003 0.000 2.786 142 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 142 R CA 0.000 56.102 56.100 0.003 0.000 0.921 142 R CB 0.000 30.302 30.300 0.003 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535